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' |
3275 |
3060 |
5.44 |
|
|
|
| 2 |
A' |
1408 |
1315 |
17.62 |
|
|
|
| 3 |
A' |
1144 |
1069 |
112.99 |
|
|
|
| 4 |
A' |
740 |
691 |
46.49 |
|
|
|
| 5 |
A' |
444 |
415 |
3.30 |
|
|
|
| 6 |
A' |
290 |
271 |
0.55 |
|
|
|
| 7 |
A" |
1368 |
1278 |
56.00 |
|
|
|
| 8 |
A" |
786 |
735 |
233.39 |
|
|
|
| 9 |
A" |
358 |
334 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4905.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4583.8 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.