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 |
A |
3259 |
3068 |
16.94 |
|
|
|
2 |
A |
1362 |
1282 |
70.47 |
|
|
|
3 |
A |
1206 |
1135 |
159.45 |
|
|
|
4 |
A |
891 |
839 |
45.62 |
|
|
|
5 |
A |
796 |
750 |
34.14 |
|
|
|
6 |
A |
409 |
385 |
1.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3961.2 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3729.1 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.