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 |
2975 |
2833 |
49.26 |
|
|
|
| 2 |
A1 |
1819 |
1732 |
74.96 |
|
|
|
| 3 |
A1 |
1574 |
1499 |
6.69 |
|
|
|
| 4 |
B1 |
1201 |
1144 |
2.22 |
|
|
|
| 5 |
B2 |
3038 |
2894 |
139.78 |
|
|
|
| 6 |
B2 |
1292 |
1230 |
11.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5949.3 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5665.6 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.