Vibrational Frequencies calculated at QCISD/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 |
2548 |
2444 |
0.00 |
|
|
|
| 2 |
Σg |
784 |
752 |
0.00 |
|
|
|
| 3 |
Σu |
1358 |
1303 |
291.73 |
|
|
|
| 4 |
Πg |
286 |
274 |
0.00 |
|
|
|
| 4 |
Πg |
286 |
274 |
0.00 |
|
|
|
| 5 |
Πu |
283 |
272 |
0.37 |
|
|
|
| 5 |
Πu |
283 |
272 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2914.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2795.9 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.