Vibrational Frequencies calculated at CCD/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 |
3338 |
3129 |
10.77 |
|
|
|
| 2 |
A1 |
1838 |
1724 |
39.14 |
|
|
|
| 3 |
A1 |
1322 |
1239 |
27.29 |
|
|
|
| 4 |
A1 |
1058 |
992 |
64.74 |
|
|
|
| 5 |
A1 |
232 |
217 |
2.72 |
|
|
|
| 6 |
A2 |
855 |
802 |
0.00 |
|
|
|
| 7 |
A2 |
494 |
463 |
0.00 |
|
|
|
| 8 |
B1 |
808 |
757 |
26.97 |
|
|
|
| 9 |
B2 |
3313 |
3106 |
0.57 |
|
|
|
| 10 |
B2 |
1459 |
1368 |
32.97 |
|
|
|
| 11 |
B2 |
1182 |
1108 |
86.06 |
|
|
|
| 12 |
B2 |
776 |
727 |
29.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8337.1 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7816.9 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.