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' |
3922 |
3615 |
129.15 |
|
|
|
| 2 |
A' |
1931 |
1780 |
469.76 |
|
|
|
| 3 |
A' |
1506 |
1388 |
304.76 |
|
|
|
| 4 |
A' |
1426 |
1315 |
110.70 |
|
|
|
| 5 |
A' |
1039 |
958 |
149.87 |
|
|
|
| 6 |
A' |
738 |
680 |
0.93 |
|
|
|
| 7 |
A' |
642 |
592 |
11.50 |
|
|
|
| 8 |
A" |
849 |
783 |
24.36 |
|
|
|
| 9 |
A" |
518 |
477 |
135.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6285.4 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5793.9 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.