Vibrational Frequencies calculated at CISD/Def2TZVPP
| 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 |
993 |
993 |
134.35 |
|
|
|
| 2 |
A1 |
614 |
614 |
4.94 |
|
|
|
| 3 |
A1 |
588 |
588 |
30.01 |
|
|
|
| 4 |
A1 |
249 |
249 |
0.77 |
|
|
|
| 5 |
A2 |
516 |
516 |
0.00 |
|
|
|
| 6 |
B1 |
971 |
971 |
199.47 |
|
|
|
| 7 |
B1 |
395 |
395 |
12.93 |
|
|
|
| 8 |
B2 |
792 |
792 |
726.51 |
|
|
|
| 9 |
B2 |
592 |
592 |
2.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2855.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2855.5 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.