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 |
A |
2714 |
2714 |
0.14 |
|
|
|
| 2 |
A |
920 |
920 |
0.43 |
|
|
|
| 3 |
A |
531 |
531 |
0.02 |
|
|
|
| 4 |
A |
437 |
437 |
12.46 |
|
|
|
| 5 |
B |
2716 |
2716 |
1.35 |
|
|
|
| 6 |
B |
919 |
919 |
6.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4118.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4118.2 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.