Bandlist 66 66

absorption band list of CH3CN in pure solid CH3CN (phase beta)

Title
absorption band list of CH3CN in pure solid CH3CN (phase beta)
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Representation
Simple
Gaussian
Peaks
Data
Unit:  Range: Valid spectral range(s): 80.0 - 4450.0 cm-1
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Band list reference
Schmitt, Bernard and The SSHADE Band List Committee (2021): absorption band list of CH3CN in pure solid CH3CN (phase beta). Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_ABS_CH3CN_BETA-CH3CN
Publication(s)
Type
absorption
Description
FIR-MIR absorption band list of CH3CN in natural solid β-CH3CN at 35 and 95 K
Number of bands
66
Constituent and primary specie
Constituent
CH3CN - phase beta
Primary specie
CH3CN (Acetonitrile)
Bands
Position (cm-1) Width (cm-1) Peak intensity (cm-1) Relative intensity Strength Transition mode Mode type(s) Bond Specie(s) Degeneracy Resonances
88.5 ± 0.3 88.5 ± 0.3
νT (Bu/Au)
translation
CH3CN

92.5 ± 1.5 92.5 ± 1.5
νT (Au)
translation
CH3CN

104.5 ± 0.5 104.5 ± 0.5
νT (Au)
translation
CH3CN

120 ± 3 120 ± 3
νLxy (Bu)
libration
CH3CN
double
128 ± 3 128 ± 3
νLxy (Au)
libration
CH3CN
double
144 ± 4 144 ± 4
νLxy (Bu)
libration
CH3CN
double
163.5 ± 1.5 163.5 ± 1.5
νLz (Bu) ?
libration
CH3CN

169 ± 0.5 169 ± 0.5
νLz (Au) ?
libration
CH3CN

180.5 ± 0.5 180.5 ± 0.5
νLz (Bu) ?
libration
CH3CN

386 ± 1 386 ± 1
ν8
bending asym.
≥ C-C≡ N
CH3CN

387 ± 1 387 ± 1
ν8
bending asym.
≥ C-C≡ N
CH3CN

395 ± 2 395 ± 2
ν8
ν8
bending asym.
bending asym.
≥ C-C≡ N
≥ C-C≡ N
CH3CN
CH3CN



774 ± 1 774 ± 1 6.1 ± 0.2 370 ± 10 s
2ν8
bending asym.
≥ C-C≡ N
CH3CN

783.5 ± 0.5 783.5 ± 0.5 9 ± 3 70 ± 20 m
2ν8 ?
bending asym.
≥ C-C≡ N
CH3CN

795 ± 1 795 ± 1 7 ± 2 22 ± 5 m
2ν8 ?
bending asym.
≥ C-C≡ N
CH3CN

902.5 ± 0.5 902.5 ± 0.5 2.8 ± 0.5 18.5 ± 2 w
ν4
ν4
stretching
stretching
≡ 13C-12C≤
≡ 12C-13C≤
CH3 13CN
13CH3CN



917.7 ± 0.5 917.7 ± 0.5 2.5 ± 0.2 1680 ± 50 s
ν4
stretching
≥ C-C ≤
CH3CN

1032 ± 1 1032 ± 1 2 ± 2 50 ± 50 w
ν7
bending asym. in-p (rocking)
-13C ≤ H3
13CH3CN

1036 ± 0.5 1036 ± 0.5 3 ± 0.2 2060 ± 50 vs
ν7
bending asym. in-p (rocking)
-C ≤ H3
CH3CN

1040 ± 0.5 1040 ± 0.5 2.8 ± 0.5 900 ± 150 s
ν7
bending asym. in-p (rocking)
-C ≤ H3
CH3CN

1048.5 ± 0.5 1048.5 ± 0.5 3.4 ± 0.3 1820 ± 50 s
ν7
ν7
bending asym. in-p (rocking)
bending asym. in-p (rocking)
-C ≤ H3
-C ≤ H3
CH3CN
CH3CN



1368 ± 0.5 1368 ± 0.5 250 ± 50 s
ν3
deformation sym.
-13C ≤ H3
13CH3CN

1372 ± 0.5 1372 ± 0.5 1375 ± 150 s
ν3
deformation sym.
-C ≤ H3
CH3CN

1378 ± 1 1378 ± 1 2630 ± 150 vs
ν3
deformation sym.
-C ≤ H3
CH3CN

1408.5 ± 1 1408.5 ± 1 2300 ± 150 vs
ν7+ν8
bending asym. in-p (rocking)
-C ≤ H3
CH3CN

Fermi resonance : ν6 of CH3CN
1416 ± 1 1416 ± 1 2400 ± 200 vs
ν7+ν8
bending asym. in-p (rocking)
-C ≤ H3
CH3CN

Fermi resonance : ν6 of CH3CN
1420 ± 1 1420 ± 1 2680 ± 150 vs
ν7+ν8
bending asym. in-p (rocking)
-C ≤ H3
CH3CN

Fermi resonance : ν6 of CH3CN
1443 ± 1 1443 ± 1 150 ± 50 m
ν6
deformation asym.
-C ≤ H3
CH3CN

Fermi resonance : ν7+ν8 of CH3CN
1448 ± 1 1448 ± 1 500 ± 150 s
ν6
deformation asym.
-C ≤ H3
CH3CN

Fermi resonance : ν7+ν8 of CH3CN
1451 ± 1.5 1451 ± 1.5 2250 ± 400 vs
ν6
deformation asym.
-C ≤ H3
CH3CN

Fermi resonance : ν7+ν8 of CH3CN
1454 ± 1 1454 ± 1 4320 ± 200 vs
ν6
deformation asym.
-C ≤ H3
CH3CN

Fermi resonance : ν7+ν8 of CH3CN
1829.5 ± 0.5 1829.5 ± 0.5 41 ± 5 m
2ν4
stretching
≥ C-C ≤
CH3CN

2074 ± 2 2074 ± 2 60 ± 10 m
2ν7
bending asym. in-p (rocking)
-C ≤ H3
CH3CN

2200 ± 0.5 2200 ± 0.5 115 ± 10 m
ν2
stretching sym.
-13C≡14N
CH3 13CN

2247 ± 0.5 2247 ± 0.5
ν2
stretching sym.
≥ C-N<
CH3CN

2251 ± 0.5 2251 ± 0.5 2.9 ± 0.1 7800 ± 100 vs
ν2
stretching sym.
≥ C-N<
CH3CN

2294.5 ± 0.5 2294.5 ± 0.5 880 ± 20 s
ν3+ν4
deformation sym.
stretching
-C ≤ H3
≥ C-C ≤
CH3CN

2412.5 ± 1 2412.5 ± 1 320 ± 10 s
ν3+ν7
deformation sym.
bending asym. in-p (rocking)
-C ≤ H3
-C ≤ H3
CH3CN

2446.5 ± 1 2446.5 ± 1 90 ± 15 m
?+?
unknown
unknown
CH3CN

2483 ± 2 2483 ± 2 40 ± 10 m
ν6+ν7
deformation asym.
bending asym. in-p (rocking)
-C ≤ H3
-C ≤ H3
CH3CN

2634 ± 1.5 2634 ± 1.5 70 ± 10 m
ν2+ν8
stretching sym.
bending asym.
≥ C-N<
≥ C-C≡ N
CH3CN

2737.5 ± 1 2737.5 ± 1 105 ± 10 m
2ν3
deformation sym.
-C ≤ H3
CH3CN

2940 ± 0.5 2940 ± 0.5 4.2 ± 0.1 2260 ± 50 vs
ν1
ν1
stretching sym.
stretching sym.
≥ C-H
≥ C-H
CH3CN
CH3CN



2989 ± 1 2989 ± 1 100 ± 50 w
ν5
ν5
stretching asym.
stretching asym.
≥ C-H
≥ C-H
CH3CN
CH3CN



3000 ± 0.5 3000 ± 0.5 5.2 ± 0.1 4500 ± 100 vs
ν5
ν5
stretching asym.
stretching asym.
≥ C-H
≥ C-H
CH3CN
CH3CN



3163 ± 0.5 3163 ± 0.5 3.75 ± 0.1 515 ± 10 s
ν2+ν4
stretching sym.
stretching
≥ C-N<
≥ C-C ≤
CH3CN

3205 ± 1 3205 ± 1 90 ± 10 m
ν2+ν7
stretching sym.
bending asym. in-p (rocking)
≥ C-N<
-C ≤ H3
CH3CN

3974 ± 1 3974 ± 1 120 ± 15 m
ν1+ν7
stretching sym.
bending asym. in-p (rocking)
≥ C-H
-C ≤ H3
CH3CN

4035 ± 1.5 4035 ± 1.5 125 ± 25 m
ν5+ν7
stretching asym.
bending asym. in-p (rocking)
≥ C-H
-C ≤ H3
CH3CN

4367.5 ± 0.5 4367.5 ± 0.5 305 ± 25 s
ν3+ν5
deformation sym.
stretching asym.
-C ≤ H3
≥ C-H
CH3CN

4403.5 ± 0.5 4403.5 ± 0.5 180 ± 30 m
ν1+ν6
stretching sym.
deformation asym.
≥ C-H
-C ≤ H3
CH3CN

Spectral range type(s)
FIR, MIR, NIR
Spectral range(s)
80 - 4450 cm-1

Versions

Release date
2021-11-13 23:42:00 UTC+0000
Version (Date)
#1 (2021-11-13 23:42:00 UTC+0000, Updated: 2021-11-13 23:42:00 UTC+0000)
Newer/Last version(s)
History
Date Mode Version Status Comments
2021-11-06 09:30:43 UTC+0000 first import #1
Analysis
fromcompilation and review of most published papers on β-CH3CN
Quality flag
4
Validation date
2021-09-10
Validators