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 |
Ag |
1398 |
1363 |
|
|
|
|
| 2 |
Ag |
829 |
808 |
|
|
|
|
| 3 |
Ag |
302 |
294 |
|
|
|
|
| 4 |
Au |
88 |
86 |
|
|
|
|
| 5 |
B1u |
1288 |
1256 |
|
|
|
|
| 6 |
B1u |
763 |
744 |
|
|
|
|
| 7 |
B2g |
712 |
694 |
|
|
|
|
| 8 |
B2u |
1814 |
1768 |
|
|
|
|
| 9 |
B2u |
248 |
242 |
|
|
|
|
| 10 |
B3g |
1782 |
1737 |
|
|
|
|
| 11 |
B3g |
513 |
500 |
|
|
|
|
| 12 |
B3u |
454 |
443 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5095.7 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 4967.3 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.