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 |
A |
3215 |
3073 |
4.91 |
|
|
|
| 2 |
A |
1327 |
1268 |
58.30 |
|
|
|
| 3 |
A |
1204 |
1151 |
185.76 |
|
|
|
| 4 |
A |
871 |
833 |
54.46 |
|
|
|
| 5 |
A |
760 |
726 |
21.59 |
|
|
|
| 6 |
A |
413 |
395 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3894.7 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3722.5 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.