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 |
1368 |
1339 |
|
|
|
|
| 2 |
A1 |
837 |
819 |
|
|
|
|
| 3 |
A1 |
562 |
551 |
|
|
|
|
| 4 |
B1 |
745 |
729 |
|
|
|
|
| 5 |
B2 |
1870 |
1831 |
|
|
|
|
| 6 |
B2 |
559 |
547 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2970.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2907.5 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.