Vibrational Frequencies calculated at CISD/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 |
3020 |
3020 |
58.12 |
|
|
|
| 2 |
A1 |
1876 |
1876 |
103.58 |
|
|
|
| 3 |
A1 |
1579 |
1579 |
12.88 |
|
|
|
| 4 |
B1 |
1245 |
1245 |
5.85 |
|
|
|
| 5 |
B2 |
3093 |
3093 |
85.48 |
|
|
|
| 6 |
B2 |
1305 |
1305 |
13.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6059.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6059.0 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.