Bandlist 27 27

Absorption band list of C4H2 in solid C4H2 (crystalline phase I)

Title
Absorption band list of C4H2 in solid C4H2 (crystalline phase I)
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Data
Individual bands
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Representation
Simple
Gaussian
Peaks
Data
Unit:  Range: Valid spectral range(s): 50.0 - 6500.0 cm-1
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Band list reference
Schmitt, Bernard and The SSHADE Band List Committee (2023): Absorption band list of C4H2 in solid C4H2 (crystalline phase I). Version 1. SSHADE (OSUG Data Center). Dataset/Band list Data. https://doi.org/10.26302/SSHADE/BANDLIST_ABS_C4H2_C4H2-I
Publication(s)
Type
absorption
Description
MIR-FIR absorption band list of C4H2 in solid C4H2 (phase I) at 10 and 95 K
Number of bands
27
Comments
C4H2 appears to be in a different phase in Khanna et al. 1988 paper (not used). Freund and Halford (1965) C4H2 crystals may contain impurities (not used when bands not seen also in Zhou) and strong bands are saturated
Constituent and primary specie
Constituent
C4H2 - phase I
Primary specie
C4H2 (Diacetylene)
Bands
Position (cm-1) Width (cm-1) Peak intensity (cm-1) Relative intensity Strength Transition mode Mode type(s) Bond Specie(s) Degeneracy Resonances
64 ± 3 64 ± 3 unknown
νTz
translation
C4H2

86 ± 3 86 ± 3 unknown
νTxy
translation
C4H2
double
89 ± 3 89 ± 3 unknown
νLxy
libration
C4H2
double
230 ± 7 230 ± 7 s
ν9
bending out-p
-C≡ C-C≡
C4H2
double
255 ± 7 255 ± 7 s
ν7
bending out-p
-C≡ C-C≡
C4H2
double
646 ± 2 646 ± 2 0.03 s
ν8
bending out-p
-C ≡ C-H
C4H2
double
660 ± 1 660 ± 1 0.015 s
ν8
bending out-p
-C ≡ C-H
C4H2
double
674 ± 1 674 ± 1 0.48 vs
ν8
bending out-p
-C ≡ C-H
C4H2
double
788 ± 2 788 ± 2 0.015 s
ν7+ν9
bending out-p
bending out-p
-C≡ C-C≡
-C≡ C-C≡
C4H2

847 ± 2 847 ± 2 0.015 s
ν3
stretching
≡ C-C ≡
C4H2

920 ± 1 920 ± 1 0.017 s
ν6+ν9
bending sym.
bending out-p
-C ≡ C-H
-C≡ C-C≡
C4H2

1292 ± 1 1292 ± 1 0.17 vs
ν6+ν8
bending sym.
bending out-p
-C ≡ C-H
-C ≡ C-H
C4H2

1585 ± 1 1585 ± 1 0.01 s
ν3+ν8 ?
stretching
bending out-p
≡ C-C ≡
-C ≡ C-H
C4H2

1982 ± 1 1982 ± 1 0.0045 m
ν5
stretching asym.
-13C≡ 12C-
1H12C13C12C2 1H

1987 ± 1 1987 ± 1 0.0045 m
ν5
stretching asym.
-13C≡ 12C-
1H13C12C31H

2007 ± 1 2007 ± 1 0.012 s
ν5
stretching asym.
-C≡ C-
C4H2

2013 ± 1 2013 ± 1 0.033 s
ν5
stretching asym.
-C≡ C-
C4H2

2178 ± 1 2178 ± 1 0.0038 m
ν2
stretching sym.
-C≡ C-
C4H2

3075 ± 3 3075 ± 3 0.03 m
ν1-ν9 ?
stretching sym.
bending out-p
≡ C-H
-C≡ C-C≡
C4H2

3257 ± 1 3257 ± 1 0.032 s
ν4
stretching asym.
≡ 13C-1H
1H13C12C31H

3273 ± 1 3273 ± 1 1 vs
ν4
stretching asym.
≡ C-H
C4H2

3278 ± 1 3278 ± 1 1 vs
ν4
stretching asym.
≡ C-H
C4H2

3289 ± 1 3289 ± 1 0.45 vs
ν4
stretching asym.
≡ C-H
C4H2

3520 ± 1 3520 ± 1 0.0025 w
ν1+ν9
stretching sym.
bending out-p
≡ C-H
-C≡ C-C≡
C4H2

3907 ± 1 3907 ± 1 0.0175 s
ν4+ν6
stretching asym.
bending sym.
≡ C-H
-C ≡ C-H
C4H2

3914 ± 1 3914 ± 1 0.02 s
ν4+ν6
stretching asym.
bending sym.
≡ C-H
-C ≡ C-H
C4H2

6443 ± 5 6443 ± 5 0.012 s
2ν4
stretching asym.
≡ C-H
C4H2

Spectral range type(s)
FIR, MIR
Spectral range(s)
50 - 6500 cm-1
Reference position infrared
3203 cm-1

Versions

Release date
2023-04-30 10:23:35+0000 UTC
Version (Date)
#1 (2023-04-30 10:23:35+0000 UTC, Updated: 2024-12-22 15:47:12+0000 UTC)
History
Date Mode Version Status Comments
2023-04-29 20:59:27+0000 UTC first import #1 valid version
Analysis
currently limited to the data in Freund and Halford (1965) and Zhou et al. (2009)
Quality flag
4
Validation date
2023-04-29
Validators