Vibrational Frequencies calculated at HF/6-31G*
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 |
1376 |
1297 |
227.56 |
|
|
|
2 |
A1 |
959 |
904 |
129.27 |
|
|
|
3 |
A1 |
597 |
563 |
52.38 |
|
|
|
4 |
A1 |
408 |
384 |
0.05 |
|
|
|
5 |
A2 |
402 |
379 |
0.00 |
|
|
|
6 |
B1 |
1005 |
947 |
290.46 |
|
|
|
7 |
B1 |
585 |
551 |
47.66 |
|
|
|
8 |
B2 |
1614 |
1521 |
393.20 |
|
|
|
9 |
B2 |
579 |
546 |
49.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3763.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3545.5 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.