Vibrational Frequencies calculated at CCSD(T)/aug-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 |
3068 |
2976 |
|
|
|
|
| 2 |
A1 |
3041 |
2949 |
|
|
|
|
| 3 |
A1 |
1415 |
1372 |
|
|
|
|
| 4 |
A1 |
1380 |
1338 |
|
|
|
|
| 5 |
A1 |
946 |
917 |
|
|
|
|
| 6 |
A2 |
274 |
265 |
|
|
|
|
| 7 |
E |
3170 |
3075 |
|
|
|
|
| 7 |
E |
3170 |
3075 |
|
|
|
|
| 8 |
E |
2994 |
2904 |
|
|
|
|
| 8 |
E |
2994 |
2904 |
|
|
|
|
| 9 |
E |
1527 |
1481 |
|
|
|
|
| 9 |
E |
1526 |
1480 |
|
|
|
|
| 10 |
E |
1495 |
1450 |
|
|
|
|
| 10 |
E |
1495 |
1450 |
|
|
|
|
| 11 |
E |
1249 |
1211 |
|
|
|
|
| 11 |
E |
1249 |
1211 |
|
|
|
|
| 12 |
E |
882 |
855 |
|
|
|
|
| 12 |
E |
882 |
855 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16377.8 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 15884.9 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.