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 |
3110 |
2879 |
0.07 |
|
|
|
| 2 |
A1 |
1836 |
1700 |
0.02 |
|
|
|
| 3 |
A1 |
1461 |
1353 |
11.63 |
|
|
|
| 4 |
B1 |
1087 |
1007 |
32.66 |
|
|
|
| 5 |
B2 |
3176 |
2941 |
15.18 |
|
|
|
| 6 |
B2 |
1003 |
929 |
8.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5836.8 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5403.7 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.