Vibrational Frequencies calculated at CISD/cc-pVTZ
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 |
2542 |
2364 |
10.38 |
|
|
|
2 |
A |
790 |
735 |
0.13 |
|
|
|
3 |
A |
374 |
348 |
6.17 |
|
|
|
4 |
A |
311 |
289 |
0.04 |
|
|
|
5 |
B |
2544 |
2365 |
13.59 |
|
|
|
6 |
B |
787 |
732 |
11.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3673.9 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 3416.0 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.