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 |
A1 |
2242 |
2111 |
43.35 |
|
|
|
| 2 |
A1 |
1085 |
1021 |
293.86 |
|
|
|
| 3 |
A1 |
901 |
848 |
11.47 |
|
|
|
| 4 |
E |
2237 |
2106 |
168.51 |
|
|
|
| 5 |
E |
2237 |
2106 |
168.51 |
|
|
|
| 6 |
E |
921 |
867 |
114.05 |
|
|
|
| 7 |
E |
921 |
867 |
114.05 |
|
|
|
| 8 |
E |
776 |
730 |
101.80 |
|
|
|
| 9 |
E |
776 |
730 |
101.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6048.1 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 5693.1 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.