Vibrational Frequencies calculated at CCSD/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 |
3199 |
2984 |
11.74 |
|
|
|
| 2 |
A1 |
1527 |
1424 |
0.37 |
|
|
|
| 3 |
A1 |
745 |
694 |
13.24 |
|
|
|
| 4 |
A1 |
297 |
277 |
0.71 |
|
|
|
| 5 |
A2 |
1238 |
1154 |
0.00 |
|
|
|
| 6 |
B1 |
3278 |
3057 |
1.43 |
|
|
|
| 7 |
B1 |
941 |
877 |
1.13 |
|
|
|
| 8 |
B2 |
1368 |
1275 |
56.22 |
|
|
|
| 9 |
B2 |
811 |
756 |
112.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6701.5 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6249.8 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.