Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
3091 |
2922 |
28.86 |
|
|
|
| 2 |
A1 |
1154 |
1091 |
14.23 |
|
|
|
| 3 |
A1 |
451 |
427 |
3.35 |
|
|
|
| 4 |
E |
3203 |
3028 |
11.86 |
|
|
|
| 4 |
E |
3203 |
3028 |
11.86 |
|
|
|
| 5 |
E |
1491 |
1410 |
3.46 |
|
|
|
| 5 |
E |
1491 |
1410 |
3.46 |
|
|
|
| 6 |
E |
629 |
594 |
0.21 |
|
|
|
| 6 |
E |
629 |
594 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7671.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7252.3 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.