Vibrational Frequencies calculated at CCSD/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 |
922 |
881 |
105.87 |
|
|
|
| 2 |
A1 |
581 |
556 |
3.56 |
|
|
|
| 3 |
A1 |
541 |
517 |
24.21 |
|
|
|
| 4 |
A1 |
229 |
219 |
0.87 |
|
|
|
| 5 |
A2 |
477 |
455 |
0.00 |
|
|
|
| 6 |
B1 |
902 |
862 |
168.71 |
|
|
|
| 7 |
B1 |
364 |
348 |
11.78 |
|
|
|
| 8 |
B2 |
755 |
721 |
661.69 |
|
|
|
| 9 |
B2 |
547 |
523 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2658.7 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2541.2 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.