Vibrational Frequencies calculated at CCSD(T)/cc-pVDZ
| 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 |
1927 |
1886 |
|
|
|
|
| 2 |
A1 |
1090 |
1067 |
|
|
|
|
| 3 |
A1 |
845 |
827 |
|
|
|
|
| 4 |
A1 |
727 |
712 |
|
|
|
|
| 5 |
B1 |
778 |
761 |
|
|
|
|
| 6 |
B1 |
291 |
285 |
|
|
|
|
| 7 |
B2 |
1207 |
1181 |
|
|
|
|
| 8 |
B2 |
733 |
718 |
|
|
|
|
| 9 |
B2 |
568 |
556 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4083.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3996.9 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.