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 |
2946 |
2875 |
28.81 |
|
|
|
| 2 |
A1 |
1201 |
1172 |
0.70 |
|
|
|
| 3 |
A1 |
494 |
482 |
9.36 |
|
|
|
| 4 |
E |
3073 |
2999 |
19.98 |
|
|
|
| 4 |
E |
3073 |
2999 |
19.98 |
|
|
|
| 5 |
E |
1471 |
1436 |
6.30 |
|
|
|
| 5 |
E |
1471 |
1436 |
6.30 |
|
|
|
| 6 |
E |
610 |
595 |
1.25 |
|
|
|
| 6 |
E |
610 |
595 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7474.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 7295.2 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.