Vibrational Frequencies calculated at CCSD(T)/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 |
3209 |
3128 |
|
|
|
|
| 2 |
A1 |
2150 |
2096 |
|
|
|
|
| 3 |
A1 |
1447 |
1411 |
|
|
|
|
| 4 |
A1 |
1185 |
1155 |
|
|
|
|
| 5 |
B1 |
569 |
555 |
|
|
|
|
| 6 |
B1 |
362 |
353 |
|
|
|
|
| 7 |
B2 |
3342 |
3258 |
|
|
|
|
| 8 |
B2 |
1120 |
1092 |
|
|
|
|
| 9 |
B2 |
414 |
404 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6898.7 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 6724.9 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.