Vibrational Frequencies calculated at CCD/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 |
3295 |
3119 |
9.58 |
|
|
|
| 2 |
A1 |
1831 |
1733 |
37.50 |
|
|
|
| 3 |
A1 |
1312 |
1242 |
29.69 |
|
|
|
| 4 |
A1 |
1056 |
1000 |
63.91 |
|
|
|
| 5 |
A1 |
232 |
219 |
2.62 |
|
|
|
| 6 |
A2 |
843 |
798 |
0.00 |
|
|
|
| 7 |
A2 |
493 |
467 |
0.00 |
|
|
|
| 8 |
B1 |
802 |
759 |
30.61 |
|
|
|
| 9 |
B2 |
3270 |
3095 |
0.60 |
|
|
|
| 10 |
B2 |
1446 |
1368 |
31.06 |
|
|
|
| 11 |
B2 |
1177 |
1114 |
86.29 |
|
|
|
| 12 |
B2 |
774 |
733 |
30.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8265.7 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7823.5 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.