Vibrational Frequencies calculated at CISD/6-31G
| 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 |
726 |
680 |
34.21 |
|
|
|
| 2 |
A1 |
601 |
564 |
0.00 |
|
|
|
| 3 |
A1 |
361 |
339 |
61.09 |
|
|
|
| 4 |
A1 |
110 |
103 |
0.63 |
|
|
|
| 5 |
A2 |
373 |
350 |
0.00 |
|
|
|
| 6 |
B1 |
749 |
702 |
66.87 |
|
|
|
| 7 |
B1 |
271 |
254 |
27.15 |
|
|
|
| 8 |
B2 |
689 |
646 |
237.03 |
|
|
|
| 9 |
B2 |
391 |
367 |
26.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2135.0 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 2002.2 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.