Vibrational Frequencies calculated at CISD/Def2TZVPP
| 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 |
2336 |
2336 |
32.53 |
|
|
|
| 2 |
A1 |
1035 |
1035 |
229.61 |
|
|
|
| 3 |
A1 |
912 |
912 |
69.50 |
|
|
|
| 4 |
E |
2335 |
2335 |
153.79 |
|
|
|
| 5 |
E |
2335 |
2335 |
153.79 |
|
|
|
| 6 |
E |
1010 |
1010 |
103.89 |
|
|
|
| 7 |
E |
1010 |
1010 |
103.89 |
|
|
|
| 8 |
E |
755 |
755 |
65.58 |
|
|
|
| 9 |
E |
755 |
755 |
65.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6241.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6241.2 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.