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' |
2924 |
2924 |
0.32 |
|
|
|
2 |
A' |
2571 |
2571 |
22.65 |
|
|
|
3 |
A' |
1100 |
1100 |
16.99 |
|
|
|
4 |
A' |
735 |
735 |
3.57 |
|
|
|
5 |
A' |
374 |
374 |
7.40 |
|
|
|
6 |
A" |
442 |
442 |
5.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4072.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4072.2 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.