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 |
Σg |
2377 |
2191 |
0.00 |
|
|
|
| 2 |
Σg |
816 |
752 |
0.00 |
|
|
|
| 3 |
Σu |
2452 |
2260 |
4232.04 |
|
|
|
| 4 |
Σu |
1729 |
1594 |
95.32 |
|
|
|
| 5 |
Πg |
638 |
588 |
0.00 |
|
|
|
| 5 |
Πg |
638 |
588 |
0.00 |
|
|
|
| 6 |
Πu |
623 |
575 |
103.05 |
|
|
|
| 6 |
Πu |
623 |
575 |
103.05 |
|
|
|
| 7 |
Πu |
52 |
48 |
1.55 |
|
|
|
| 7 |
Πu |
52 |
48 |
1.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5000.6 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4609.6 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.