Band
Title
774.0 cm-1: 2ν8 of CH3CN in natural CH3CN - phase beta
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
8 unknown bending asym. CH3CN CH3CN ≥ C-C≡ N unknown
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)
772 ± 0.5 - 5.5 ± 0.2 symmetric 415 ± 10 s 2282.5 ± 138 s 35.0
774 ± 1 - 6.1 ± 0.2 symmetric 370 ± 10 s 2257 ± 135 s 95.0
765 ± 1 - - s s 225.0
Label
8
Symmetry
unknown
Category
overtone vibration

Evaluation

Level
fully assigned
Evaluation
validated
# Multiplicity type Degeneracy Other band
1 unknown

Vibration modes

Label (type)
8 (bending asym.)       Bond: ≥ C-C≡ N
Composition
metastable-beta CH3CN

Temperature

Temperature
35.0 ± 15.0 K
Method #1
spectrum measurement
Overlap
isolated
Peak
772 ± 0.5 cm-1 (peak)
Evaluation
validated
Quality
A
FWHM
5.5 ± 0.2 cm-1 (fwhm)
Shape
symmetric
Evaluation
undefined
Quality
A
Method
baseline corrected peak intensity
Absorption coefficient
415 ± 10 cm-1
Strength
strong (s)
Evaluation
undefined
Quality
B
Method
width x peak intensity
Absorption coefficient
2282.5 ± 138 cm-2
Strength
strong (s)
Evaluation
validated
Quality
C
Composition
metastable-beta CH3CN

Temperature

Temperature
95.0 ± 20.0 K
Method #1
spectrum measurement
Overlap
isolated
Peak
774 ± 1 cm-1 (peak)
Evaluation
validated
Quality
B
FWHM
6.1 ± 0.2 cm-1 (fwhm)
Shape
symmetric
Evaluation
undefined
Quality
A
Method
baseline corrected peak intensity
Absorption coefficient
370 ± 10 cm-1
Strength
strong (s)
Evaluation
undefined
Quality
B
Method
width x peak intensity
Absorption coefficient
2257 ± 135 cm-2
Strength
strong (s)
Evaluation
validated
Quality
C
Composition
stable-beta CH3CN

Temperature

Temperature
225.0 ± 20.0 K
Method #1
spectrum measurement
Overlap
isolated
Peak
765 ± 1 cm-1 (peak)
Evaluation
validated
Quality
B
Method
extrapolated
Strength
strong (s)
Evaluation
undefined
Method
extrapolated
Strength
strong (s)
Evaluation
undefined