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 |
3237 |
3035 |
0.85 |
|
|
|
| 2 |
A1 |
2340 |
2194 |
40.42 |
|
|
|
| 3 |
A1 |
1470 |
1379 |
2.12 |
|
|
|
| 4 |
A1 |
1005 |
943 |
33.53 |
|
|
|
| 5 |
A1 |
961 |
901 |
28.33 |
|
|
|
| 6 |
A2 |
751 |
704 |
0.00 |
|
|
|
| 7 |
B1 |
810 |
759 |
35.69 |
|
|
|
| 8 |
B1 |
431 |
404 |
19.96 |
|
|
|
| 9 |
B2 |
3334 |
3126 |
1.37 |
|
|
|
| 10 |
B2 |
2363 |
2215 |
116.82 |
|
|
|
| 11 |
B2 |
866 |
812 |
75.11 |
|
|
|
| 12 |
B2 |
490 |
460 |
7.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9028.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8465.4 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.