Band
Title
1378.0 cm-1: ν3 of CH3CN in natural CH3CN - phase beta
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
ν3 Au deformation sym. CH3CN CH3CN -C ≤ H3 no
Characteristics summary
Peak position
(cm-1)
Center position
(cm-1)
Width
(cm-1)
Shape Asymmetry factor Peak intensity
(cm-1)
Peak intensity relative Peak strength Integrated intensity
(cm-2)
Integrated intensity relative Integrated strength Temperature
(K)
Pressure
(bar)
1378.5 ± 0.5 - - 2900 ± 150 vs 10000 ± 1000 s 35.0
1378 ± 1 - - 2630 ± 150 vs 13000 ± 1000 s 95.0
1376 ± 0.5 - 7 ± 2 undefined vs s 225.0
Label
ν3
Symmetry
Au
Category
fundamental vibration

Evaluation

Level
fully assigned
Evaluation
validated
# Multiplicity type Degeneracy Other band
1 no

Vibration modes

Label (type)
ν3 (deformation sym.)       Bond: -C ≤ H3
Composition
metastable-beta CH3CN

Temperature

Temperature
35.0 ± 15.0 K
Method #1
spectrum measurement
Overlap
strongly blended
Peak
1378.5 ± 0.5 cm-1 (peak)
Evaluation
validated
Quality
A
Method
baseline corrected peak intensity
Absorption coefficient
2900 ± 150 cm-1
Strength
very strong (vs)
Evaluation
undefined
Quality
C
Method
band integrated intensity
Absorption coefficient
10000 ± 1000 cm-2
Strength
strong (s)
Evaluation
validated
Quality
D
Comments
includes 1372 and 1368 cm-1 bands
Composition
metastable-beta CH3CN

Temperature

Temperature
95.0 ± 20.0 K
Method #1
spectrum measurement
Overlap
strongly blended
Peak
1378 ± 1 cm-1 (peak)
Evaluation
validated
Quality
B
Method
baseline corrected peak intensity
Absorption coefficient
2630 ± 150 cm-1
Strength
very strong (vs)
Evaluation
undefined
Quality
C
Method
band integrated intensity
Absorption coefficient
13000 ± 1000 cm-2
Strength
strong (s)
Evaluation
validated
Quality
C
Comments
includes 1372 and 1368 cm-1 bands
Composition
stable-beta CH3CN

Temperature

Temperature
225.0 ± 20.0 K
Method #1
spectrum measurement
Overlap
strongly blended
Peak
1376 ± 0.5 cm-1 (peak)
Evaluation
validated
Quality
A
FWHM
7 ± 2 cm-1 (hwhm)
Shape
undefined
Evaluation
undefined
Quality
D
Method
extrapolated
Strength
very strong (vs)
Evaluation
undefined
Method
extrapolated
Strength
strong (s)
Evaluation
undefined