Vibrational Frequencies calculated at CID/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 |
3022 |
3022 |
52.90 |
|
|
|
2 |
A1 |
1900 |
1900 |
96.06 |
|
|
|
3 |
A1 |
1593 |
1593 |
10.34 |
|
|
|
4 |
B1 |
1256 |
1256 |
3.70 |
|
|
|
5 |
B2 |
3095 |
3095 |
100.62 |
|
|
|
6 |
B2 |
1318 |
1318 |
15.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6091.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6091.3 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.