Vibrational Frequencies calculated at CISD/6-311G*
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 |
3294 |
3048 |
46.28 |
|
|
|
2 |
A1 |
1846 |
1708 |
0.02 |
|
|
|
3 |
A1 |
1667 |
1542 |
9.35 |
|
|
|
4 |
B1 |
1040 |
962 |
135.51 |
|
|
|
5 |
B2 |
3322 |
3074 |
52.33 |
|
|
|
6 |
B2 |
1399 |
1294 |
4.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6283.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5813.9 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.