Vibrational Frequencies calculated at CCD/6-311G**
| 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 |
3227 |
3082 |
23.17 |
|
|
|
| 2 |
A1 |
2272 |
2170 |
624.84 |
|
|
|
| 3 |
A1 |
1441 |
1376 |
13.76 |
|
|
|
| 4 |
A1 |
1181 |
1128 |
5.54 |
|
|
|
| 5 |
B1 |
604 |
577 |
39.96 |
|
|
|
| 6 |
B1 |
549 |
524 |
101.90 |
|
|
|
| 7 |
B2 |
3336 |
3186 |
4.91 |
|
|
|
| 8 |
B2 |
1012 |
967 |
5.14 |
|
|
|
| 9 |
B2 |
453 |
433 |
3.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7037.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6721.5 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.