Vibrational Frequencies calculated at CBS-Q
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
945 |
945 |
128.62 |
|
|
|
2 |
A' |
662 |
662 |
21.01 |
|
|
|
3 |
A' |
408 |
408 |
29.26 |
|
|
|
4 |
A' |
230 |
230 |
14.13 |
|
|
|
5 |
A" |
790 |
790 |
561.75 |
|
|
|
6 |
A" |
505 |
505 |
4.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1770.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1770.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.