Vibrational Frequencies calculated at QCISD/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 |
A' |
3229 |
3040 |
0.94 |
|
|
|
| 2 |
A' |
3138 |
2954 |
35.41 |
|
|
|
| 3 |
A' |
1997 |
1880 |
155.45 |
|
|
|
| 4 |
A' |
1552 |
1461 |
0.13 |
|
|
|
| 5 |
A' |
1229 |
1157 |
14.50 |
|
|
|
| 6 |
A' |
953 |
897 |
355.88 |
|
|
|
| 7 |
A' |
746 |
702 |
69.23 |
|
|
|
| 8 |
A' |
474 |
446 |
21.67 |
|
|
|
| 9 |
A" |
3344 |
3148 |
5.59 |
|
|
|
| 10 |
A" |
1174 |
1105 |
8.72 |
|
|
|
| 11 |
A" |
975 |
918 |
6.89 |
|
|
|
| 12 |
A" |
332 |
312 |
4.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9570.7 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 9009.9 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.