Band
Title
2483.0 cm-1: ν67 of CH3CN in natural CH3CN - phase beta
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
ν67 unknown combination vibration CH3CN CH3CN -C ≤ H3
-C ≤ H3
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)
2484.5 ± 0.5 - - asymmetric 50 ± 10 m w 35.0
2483 ± 2 - - asymmetric 40 ± 10 m w 95.0
Label
ν67
Symmetry
unknown
Category
combination vibration

Evaluation

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

Vibration modes

Label (type)
ν6 (deformation asym.)       Bond: -C ≤ H3
ν7 (bending asym. in-p (rocking))       Bond: -C ≤ H3
Composition
metastable-beta CH3CN

Temperature

Temperature
35.0 ± 15.0 K
Method #1
spectrum measurement
Overlap
slightly blended
Peak
2484.5 ± 0.5 cm-1 (peak)
Evaluation
undefined
Quality
A
Shape
asymmetric
Evaluation
undefined
Method
baseline corrected peak intensity
Absorption coefficient
50 ± 10 cm-1
Strength
medium (m)
Evaluation
undefined
Quality
D
Method
estimated
Strength
weak (w)
Evaluation
undefined
Composition
metastable-beta CH3CN

Temperature

Temperature
95.0 ± 20.0 K
Method #1
spectrum measurement
Overlap
slightly blended
Peak
2483 ± 2 cm-1 (peak)
Evaluation
validated
Quality
B
Shape
asymmetric
Evaluation
undefined
Method
baseline corrected peak intensity
Absorption coefficient
40 ± 10 cm-1
Strength
medium (m)
Evaluation
undefined
Quality
E
Method
estimated
Strength
weak (w)