Vibrational Frequencies calculated at CISD/cc-pVDZ
| 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' |
694 |
639 |
0.00 |
|
|
|
| 2 |
A2" |
214 |
197 |
80.99 |
|
|
|
| 3 |
E' |
790 |
728 |
86.05 |
|
|
|
| 3 |
E' |
790 |
728 |
86.05 |
|
|
|
| 4 |
E' |
195 |
180 |
38.26 |
|
|
|
| 4 |
E' |
195 |
180 |
38.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1438.4 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1325.9 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.