Band
Title
1368.0 cm-1: ν3 of 13CH3CN in natural CH3CN - phase beta
Band type
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
ν3 Bu deformation sym. 13CH3CN CH3CN -13C ≤ 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)
1368.5 ± 0.5 - - shoulder 250 ± 50 s s 35.0
1368 ± 0.5 - - shoulder 250 ± 50 s s 95.0
Band assignment #1
Assignment
Label
ν3
Symmetry
Bu
Category
fundamental vibration

Evaluation

Level
fully assigned
Evaluation
validated
# Multiplicity type Degeneracy Other band
1 no
Primary specie
13CH3CN

Vibration modes

Label (type)
ν3 (deformation sym.)       Bond: -13C ≤ H3
Composition
metastable-beta CH3CN

Temperature

Temperature
35.0 ± 15.0 K
Method #1
spectrum measurement
Overlap
shoulder-tail
Peak
1368.5 ± 0.5 cm-1 (estimated)
Evaluation
validated
Quality
A
Shape
shoulder
Method
estimated
Absorption coefficient
250 ± 50 cm-1
Strength
strong (s)
Evaluation
undefined
Quality
D
Method
estimated
Strength
strong (s)
Evaluation
undefined
Composition
metastable-beta CH3CN

Temperature

Temperature
95.0 ± 20.0 K
Method #1
spectrum measurement
Overlap
shoulder-tail
Peak
1368 ± 0.5 cm-1 (estimated)
Evaluation
validated
Quality
A
Shape
shoulder
Method
estimated
Absorption coefficient
250 ± 50 cm-1
Strength
strong (s)
Evaluation
undefined
Quality
D
Method
estimated
Strength
strong (s)
Evaluation
undefined
Publications