Vibrational Frequencies calculated at CISD/3-21G*
| 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 |
3771 |
3524 |
64.50 |
|
|
|
| 2 |
A |
3568 |
3334 |
37.20 |
|
|
|
| 3 |
A |
1660 |
1551 |
59.14 |
|
|
|
| 4 |
A |
1412 |
1319 |
39.29 |
|
|
|
| 5 |
A |
1178 |
1101 |
106.11 |
|
|
|
| 6 |
A |
1016 |
950 |
122.02 |
|
|
|
| 7 |
A |
690 |
644 |
19.13 |
|
|
|
| 8 |
A |
590 |
551 |
1.53 |
|
|
|
| 9 |
A |
276 |
258 |
386.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7080.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6616.1 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.