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 |
A |
3932 |
3756 |
39.48 |
|
|
|
| 2 |
A |
3174 |
3031 |
43.31 |
|
|
|
| 3 |
A |
3080 |
2941 |
68.50 |
|
|
|
| 4 |
A |
1569 |
1499 |
4.64 |
|
|
|
| 5 |
A |
1514 |
1446 |
57.18 |
|
|
|
| 6 |
A |
1446 |
1381 |
15.91 |
|
|
|
| 7 |
A |
1312 |
1253 |
7.29 |
|
|
|
| 8 |
A |
1192 |
1138 |
165.92 |
|
|
|
| 9 |
A |
1123 |
1073 |
120.46 |
|
|
|
| 10 |
A |
1080 |
1031 |
77.97 |
|
|
|
| 11 |
A |
565 |
539 |
41.98 |
|
|
|
| 12 |
A |
398 |
380 |
118.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10192.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9734.3 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.