Vibrational Frequencies calculated at CCSD/cc-pVTZ
| 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 |
3153 |
2968 |
8.00 |
|
|
|
| 2 |
A1 |
1492 |
1404 |
0.00 |
|
|
|
| 3 |
A1 |
735 |
691 |
12.42 |
|
|
|
| 4 |
A1 |
288 |
272 |
0.54 |
|
|
|
| 5 |
A2 |
1198 |
1127 |
0.00 |
|
|
|
| 6 |
B1 |
3228 |
3038 |
0.05 |
|
|
|
| 7 |
B1 |
918 |
864 |
0.92 |
|
|
|
| 8 |
B2 |
1313 |
1236 |
42.39 |
|
|
|
| 9 |
B2 |
796 |
749 |
115.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6560.1 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6174.3 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.