Vibrational Frequencies calculated at CCD/aug-cc-pCVTZ
| 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 |
2026 |
2026 |
481.86 |
|
|
|
| 2 |
A1 |
1009 |
1009 |
61.69 |
|
|
|
| 3 |
A1 |
597 |
597 |
5.76 |
|
|
|
| 4 |
B1 |
807 |
807 |
39.46 |
|
|
|
| 5 |
B2 |
1319 |
1319 |
415.71 |
|
|
|
| 6 |
B2 |
639 |
639 |
9.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3198.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3198.7 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.