Vibrational Frequencies calculated at QCISD/CEP-31G
| 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 |
2965 |
2828 |
0.00 |
|
|
|
| 2 |
E |
1524 |
1453 |
0.00 |
|
|
|
| 2 |
E |
1524 |
1453 |
0.00 |
|
|
|
| 3 |
T2 |
3092 |
2948 |
73.42 |
|
|
|
| 3 |
T2 |
3092 |
2948 |
73.42 |
|
|
|
| 3 |
T2 |
3092 |
2948 |
73.42 |
|
|
|
| 4 |
T2 |
1374 |
1310 |
19.33 |
|
|
|
| 4 |
T2 |
1374 |
1310 |
19.33 |
|
|
|
| 4 |
T2 |
1374 |
1310 |
19.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9704.0 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9254.7 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.