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 |
1411 |
1328 |
242.39 |
|
|
|
| 2 |
A1 |
833 |
784 |
53.49 |
|
|
|
| 3 |
A1 |
627 |
591 |
3.03 |
|
|
|
| 4 |
A1 |
580 |
546 |
33.97 |
|
|
|
| 5 |
A1 |
191 |
180 |
0.02 |
|
|
|
| 6 |
A2 |
568 |
534 |
0.00 |
|
|
|
| 7 |
B1 |
966 |
909 |
258.23 |
|
|
|
| 8 |
B1 |
571 |
538 |
26.87 |
|
|
|
| 9 |
B1 |
267 |
251 |
0.28 |
|
|
|
| 10 |
B2 |
884 |
832 |
489.05 |
|
|
|
| 11 |
B2 |
650 |
612 |
44.82 |
|
|
|
| 12 |
B2 |
564 |
531 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4055.9 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3817.4 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.