Vibrational Frequencies calculated at CISD/cc-pVTZ
| 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 |
2390 |
2223 |
60.77 |
|
|
|
| 2 |
A1 |
1033 |
961 |
146.27 |
|
|
|
| 3 |
A1 |
903 |
840 |
76.38 |
|
|
|
| 4 |
A1 |
331 |
307 |
20.41 |
|
|
|
| 5 |
A2 |
768 |
714 |
0.00 |
|
|
|
| 6 |
B1 |
2395 |
2227 |
159.55 |
|
|
|
| 7 |
B1 |
745 |
692 |
158.08 |
|
|
|
| 8 |
B2 |
1022 |
950 |
333.05 |
|
|
|
| 9 |
B2 |
945 |
878 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5265.6 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 4895.9 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.