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 |
3218 |
3065 |
0.37 |
|
|
|
| 2 |
A1 |
698 |
664 |
6.99 |
|
|
|
| 3 |
A1 |
383 |
365 |
0.59 |
|
|
|
| 4 |
E |
1310 |
1248 |
29.03 |
|
|
|
| 4 |
E |
1310 |
1248 |
29.03 |
|
|
|
| 5 |
E |
821 |
782 |
136.38 |
|
|
|
| 5 |
E |
821 |
782 |
136.38 |
|
|
|
| 6 |
E |
274 |
261 |
0.23 |
|
|
|
| 6 |
E |
274 |
261 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4554.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4337.5 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.