Vibrational Frequencies calculated at CID/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 |
A' |
3886 |
3589 |
141.83 |
|
|
|
| 2 |
A' |
3267 |
3017 |
4.57 |
|
|
|
| 3 |
A' |
1861 |
1719 |
355.69 |
|
|
|
| 4 |
A' |
1448 |
1338 |
0.56 |
|
|
|
| 5 |
A' |
1061 |
980 |
201.18 |
|
|
|
| 6 |
A' |
968 |
894 |
10.36 |
|
|
|
| 7 |
A' |
703 |
650 |
98.10 |
|
|
|
| 8 |
A' |
367 |
339 |
18.68 |
|
|
|
| 9 |
A" |
3345 |
3090 |
0.24 |
|
|
|
| 10 |
A" |
840 |
776 |
58.70 |
|
|
|
| 11 |
A" |
633 |
585 |
100.29 |
|
|
|
| 12 |
A" |
340 |
314 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9359.4 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8645.3 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.