Band
Title
2989.0 cm-1: ν5 of CH3CN and ν5 of CH3CN in natural CH3CN - phase beta
Band type
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
ν5 Bu stretching asym. CH3CN CH3CN ≥ C-H no medium
ν5 Au stretching asym. CH3CN CH3CN ≥ C-H no medium
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)
2989 ± 0.5 - - shoulder 100 ± 50 w vw 35.0
2989 ± 1 - - shoulder 100 ± 50 w vw 95.0
Band assignment #1
Assignment
Label
ν5
Symmetry
Bu
Category
fundamental vibration

Evaluation

Level
fully assigned
Evaluation
validated
# Multiplicity type Degeneracy Other band
1 no
Contribution level
medium
Primary specie
CH3CN

Vibration modes

Label (type)
ν5 (stretching asym.)       Bond: ≥ C-H
Label
ν5
Symmetry
Au
Category
fundamental vibration

Evaluation

Level
fully assigned
Evaluation
validated
# Multiplicity type Degeneracy Other band
1 no
Contribution level
medium
Primary specie
CH3CN

Vibration modes

Label (type)
ν5 (stretching asym.)       Bond: ≥ C-H
Composition
metastable-beta CH3CN

Temperature

Temperature
35.0 ± 15.0 K
Method #1
spectrum measurement
Overlap
shoulder-tail
Peak
2989 ± 0.5 cm-1 (estimated)
Evaluation
undefined
Quality
A
Shape
shoulder
Method
estimated
Absorption coefficient
100 ± 50 cm-1
Strength
weak (w)
Evaluation
undefined
Quality
E
Method
estimated
Strength
very weak (vw)
Evaluation
undefined
Composition
metastable-beta CH3CN

Temperature

Temperature
95.0 ± 20.0 K
Method #1
spectrum measurement
Overlap
shoulder-tail
Peak
2989 ± 1 cm-1 (estimated)
Evaluation
undefined
Quality
B
Shape
shoulder
Method
estimated
Absorption coefficient
100 ± 50 cm-1
Strength
weak (w)
Evaluation
undefined
Quality
E
Method
estimated
Strength
very weak (vw)
Evaluation
undefined
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