Vibrational Frequencies calculated at CISD/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' |
2531 |
2373 |
13.37 |
|
|
|
| 2 |
A' |
2293 |
2150 |
1.38 |
|
|
|
| 3 |
A' |
981 |
920 |
21.34 |
|
|
|
| 4 |
A' |
637 |
597 |
4.39 |
|
|
|
| 5 |
A' |
319 |
300 |
4.53 |
|
|
|
| 6 |
A" |
351 |
329 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3555.8 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3334.6 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.