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' |
3654 |
3490 |
21.85 |
|
|
|
| 2 |
A' |
3520 |
3362 |
0.12 |
|
|
|
| 3 |
A' |
2934 |
2802 |
130.41 |
|
|
|
| 4 |
A' |
1724 |
1647 |
25.78 |
|
|
|
| 5 |
A' |
1462 |
1396 |
18.88 |
|
|
|
| 6 |
A' |
1434 |
1369 |
21.20 |
|
|
|
| 7 |
A' |
1087 |
1038 |
16.16 |
|
|
|
| 8 |
A" |
1179 |
1126 |
11.19 |
|
|
|
| 9 |
A" |
794 |
758 |
177.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8893.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8493.9 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.