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 |
3760 |
3581 |
14.26 |
|
|
|
| 2 |
A1 |
1895 |
1804 |
482.87 |
|
|
|
| 3 |
A1 |
1341 |
1277 |
34.12 |
|
|
|
| 4 |
A1 |
1000 |
952 |
13.72 |
|
|
|
| 5 |
A1 |
551 |
525 |
5.88 |
|
|
|
| 6 |
A2 |
543 |
517 |
0.00 |
|
|
|
| 7 |
B1 |
797 |
759 |
86.56 |
|
|
|
| 8 |
B1 |
621 |
592 |
237.36 |
|
|
|
| 9 |
B2 |
3757 |
3578 |
159.80 |
|
|
|
| 10 |
B2 |
1532 |
1459 |
135.00 |
|
|
|
| 11 |
B2 |
1212 |
1154 |
446.01 |
|
|
|
| 12 |
B2 |
606 |
577 |
57.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8807.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8387.3 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.