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 |
A1 |
3224 |
3035 |
1.54 |
|
|
|
| 2 |
A1 |
2333 |
2196 |
41.14 |
|
|
|
| 3 |
A1 |
1465 |
1379 |
2.13 |
|
|
|
| 4 |
A1 |
999 |
940 |
37.35 |
|
|
|
| 5 |
A1 |
953 |
897 |
21.79 |
|
|
|
| 6 |
A2 |
742 |
699 |
0.00 |
|
|
|
| 7 |
B1 |
799 |
752 |
34.50 |
|
|
|
| 8 |
B1 |
410 |
386 |
18.80 |
|
|
|
| 9 |
B2 |
3321 |
3126 |
1.70 |
|
|
|
| 10 |
B2 |
2356 |
2217 |
117.21 |
|
|
|
| 11 |
B2 |
864 |
813 |
73.28 |
|
|
|
| 12 |
B2 |
489 |
461 |
7.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8976.5 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8450.5 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.