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 |
3777 |
3597 |
36.27 |
|
|
|
| 2 |
A |
3294 |
3137 |
24.50 |
|
|
|
| 3 |
A |
3152 |
3002 |
24.59 |
|
|
|
| 4 |
A |
1524 |
1451 |
10.64 |
|
|
|
| 5 |
A |
1405 |
1338 |
39.55 |
|
|
|
| 6 |
A |
1215 |
1157 |
82.16 |
|
|
|
| 7 |
A |
1088 |
1036 |
49.80 |
|
|
|
| 8 |
A |
748 |
712 |
47.34 |
|
|
|
| 9 |
A |
448 |
427 |
116.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8325.3 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7928.1 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.