Band
Title
1036.0 cm-1: ν7 of CH3CN in natural CH3CN - phase beta
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
ν7 Bu bending asym. in-p (rocking) 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)
1036 ± 0.5 - 3 ± 0.2 undefined 2130 ± 50 vs 6390 ± 576 s 35.0
1036 ± 0.5 - 3 ± 0.2 undefined 2060 ± 50 vs 6180 ± 562 s 95.0
Label
ν7
Symmetry
Bu
Category
fundamental vibration

Evaluation

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

Vibration modes

Label (type)
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
moderately blended
Peak
1036 ± 0.5 cm-1 (peak)
Evaluation
validated
Quality
A
FWHM
3 ± 0.2 cm-1 (hwhm)
Shape
undefined
Evaluation
undefined
Quality
A
Method
baseline corrected peak intensity
Absorption coefficient
2130 ± 50 cm-1
Strength
very strong (vs)
Evaluation
undefined
Quality
B
Method
width x peak intensity
Absorption coefficient
6390 ± 576 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
moderately blended
Peak
1036 ± 0.5 cm-1 (peak)
Evaluation
validated
Quality
A
FWHM
3 ± 0.2 cm-1 (hwhm)
Shape
undefined
Evaluation
undefined
Quality
A
Method
baseline corrected peak intensity
Absorption coefficient
2060 ± 50 cm-1
Strength
very strong (vs)
Evaluation
undefined
Quality
B
Method
width x peak intensity
Absorption coefficient
6180 ± 562 cm-2
Strength
strong (s)
Evaluation
validated
Quality
C