Vibrational Frequencies calculated at QCISD/6-31G**
| 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 |
3089 |
2908 |
0.16 |
|
|
|
| 2 |
A1 |
1720 |
1619 |
1.00 |
|
|
|
| 3 |
A1 |
1436 |
1352 |
7.06 |
|
|
|
| 4 |
B1 |
1006 |
947 |
29.85 |
|
|
|
| 5 |
B2 |
3163 |
2978 |
16.27 |
|
|
|
| 6 |
B2 |
974 |
917 |
8.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5693.8 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5360.1 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.