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 |
A' |
4079 |
3760 |
0.00 |
|
|
|
| 2 |
A' |
720 |
664 |
0.00 |
|
|
|
| 3 |
A' |
661 |
609 |
0.00 |
|
|
|
| 4 |
A" |
346 |
319 |
480.53 |
|
|
|
| 5 |
A" |
298 |
275 |
0.65 |
|
|
|
| 6 |
E' |
4075 |
3757 |
142.52 |
|
|
|
| 6 |
E' |
4075 |
3757 |
142.52 |
|
|
|
| 7 |
E' |
957 |
883 |
144.87 |
|
|
|
| 7 |
E' |
957 |
883 |
144.87 |
|
|
|
| 8 |
E' |
692 |
638 |
229.03 |
|
|
|
| 8 |
E' |
692 |
638 |
229.03 |
|
|
|
| 9 |
E' |
235 |
216 |
33.37 |
|
|
|
| 9 |
E' |
235 |
216 |
33.37 |
|
|
|
| 10 |
E" |
367 |
338 |
0.00 |
|
|
|
| 10 |
E" |
367 |
338 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9377.9 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8644.5 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.