Vibrational Frequencies calculated at CISD/cc-pCVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
990 |
990 |
134.20 |
|
|
|
2 |
A1 |
619 |
619 |
5.63 |
|
|
|
3 |
A1 |
588 |
588 |
29.31 |
|
|
|
4 |
A1 |
249 |
249 |
0.70 |
|
|
|
5 |
A2 |
517 |
517 |
0.00 |
|
|
|
6 |
B1 |
968 |
968 |
193.74 |
|
|
|
7 |
B1 |
397 |
397 |
12.66 |
|
|
|
8 |
B2 |
804 |
804 |
698.34 |
|
|
|
9 |
B2 |
593 |
593 |
3.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2862.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2862.4 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.