Vibrational Frequencies calculated at CID/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
995 |
995 |
135.00 |
|
|
|
| 2 |
A1 |
615 |
615 |
5.06 |
|
|
|
| 3 |
A1 |
590 |
590 |
30.17 |
|
|
|
| 4 |
A1 |
250 |
250 |
0.77 |
|
|
|
| 5 |
A2 |
517 |
517 |
0.00 |
|
|
|
| 6 |
B1 |
973 |
973 |
200.04 |
|
|
|
| 7 |
B1 |
396 |
396 |
13.01 |
|
|
|
| 8 |
B2 |
794 |
794 |
728.05 |
|
|
|
| 9 |
B2 |
593 |
593 |
2.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2861.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2861.2 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.