Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
3394 |
3313 |
9.50 |
|
|
|
| 2 |
A1 |
1353 |
1320 |
346.63 |
|
|
|
| 3 |
A1 |
730 |
712 |
4708.18 |
|
|
|
| 4 |
A1 |
447 |
436 |
130.37 |
|
|
|
| 5 |
E |
3570 |
3484 |
35.27 |
|
|
|
| 5 |
E |
3570 |
3484 |
35.27 |
|
|
|
| 6 |
E |
1712 |
1670 |
37.73 |
|
|
|
| 6 |
E |
1712 |
1670 |
37.73 |
|
|
|
| 7 |
E |
1466 |
1430 |
82.53 |
|
|
|
| 7 |
E |
1466 |
1430 |
82.53 |
|
|
|
| 8 |
E |
361 |
352 |
5.38 |
|
|
|
| 8 |
E |
361 |
352 |
5.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10069.0 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9827.4 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.