Vibrational Frequencies calculated at CCD/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 |
3115 |
3115 |
22.16 |
|
|
|
| 2 |
A1 |
1527 |
1527 |
1.96 |
|
|
|
| 3 |
A1 |
1128 |
1128 |
5.18 |
|
|
|
| 4 |
B1 |
1038 |
1038 |
43.26 |
|
|
|
| 5 |
B2 |
3204 |
3204 |
5.33 |
|
|
|
| 6 |
B2 |
1021 |
1021 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5516.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5516.2 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.