Vibrational Frequencies calculated at CCSD(T)/aug-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 |
1751 |
1685 |
|
|
|
|
| 2 |
A1 |
880 |
847 |
|
|
|
|
| 3 |
A1 |
808 |
778 |
|
|
|
|
| 4 |
A1 |
525 |
505 |
|
|
|
|
| 5 |
B1 |
791 |
761 |
|
|
|
|
| 6 |
B1 |
165 |
159 |
|
|
|
|
| 7 |
B2 |
1006 |
969 |
|
|
|
|
| 8 |
B2 |
672 |
646 |
|
|
|
|
| 9 |
B2 |
492 |
473 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3544.6 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3411.7 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.