Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
| 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 |
3146 |
2967 |
5.82 |
|
|
|
| 2 |
A1 |
1503 |
1418 |
0.05 |
|
|
|
| 3 |
A1 |
742 |
700 |
10.59 |
|
|
|
| 4 |
A1 |
294 |
278 |
0.43 |
|
|
|
| 5 |
A2 |
1210 |
1142 |
0.00 |
|
|
|
| 6 |
B1 |
3220 |
3037 |
0.16 |
|
|
|
| 7 |
B1 |
924 |
872 |
0.99 |
|
|
|
| 8 |
B2 |
1325 |
1250 |
41.00 |
|
|
|
| 9 |
B2 |
806 |
760 |
114.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6585.4 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 6210.7 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.