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 |
2036 |
1885 |
475.34 |
|
|
|
| 2 |
A1 |
1174 |
1087 |
148.98 |
|
|
|
| 3 |
A1 |
947 |
877 |
196.27 |
|
|
|
| 4 |
A1 |
784 |
726 |
68.84 |
|
|
|
| 5 |
B1 |
844 |
781 |
59.44 |
|
|
|
| 6 |
B1 |
308 |
285 |
81.20 |
|
|
|
| 7 |
B2 |
1311 |
1213 |
498.60 |
|
|
|
| 8 |
B2 |
856 |
793 |
38.88 |
|
|
|
| 9 |
B2 |
606 |
561 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4432.4 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4103.5 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.