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 |
1070 |
1070 |
10.38 |
|
|
|
2 |
A |
819 |
819 |
0.57 |
|
|
|
3 |
A |
394 |
394 |
1.41 |
|
|
|
4 |
A |
117 |
117 |
0.57 |
|
|
|
5 |
B |
814 |
814 |
3.43 |
|
|
|
6 |
B |
519 |
519 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1866.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1866.7 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.