Vibrational Frequencies calculated at CISD/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 |
3668 |
3396 |
27.54 |
|
|
|
| 2 |
A1 |
2658 |
2461 |
96.01 |
|
|
|
| 3 |
A1 |
1720 |
1593 |
88.64 |
|
|
|
| 4 |
A1 |
1406 |
1302 |
61.81 |
|
|
|
| 5 |
A1 |
1195 |
1106 |
0.50 |
|
|
|
| 6 |
A2 |
881 |
816 |
0.00 |
|
|
|
| 7 |
B1 |
1047 |
969 |
41.52 |
|
|
|
| 8 |
B1 |
620 |
574 |
257.32 |
|
|
|
| 9 |
B2 |
3763 |
3484 |
24.30 |
|
|
|
| 10 |
B2 |
2738 |
2535 |
173.48 |
|
|
|
| 11 |
B2 |
1171 |
1084 |
43.61 |
|
|
|
| 12 |
B2 |
762 |
706 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10814.9 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 10012.4 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.