Vibrational Frequencies calculated at CISD/6-311+G(3df,2p)
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 |
3319 |
3060 |
37.81 |
|
|
|
2 |
A1 |
1787 |
1647 |
0.71 |
|
|
|
3 |
A1 |
1666 |
1536 |
7.26 |
|
|
|
4 |
B1 |
1037 |
956 |
125.21 |
|
|
|
5 |
B2 |
3369 |
3106 |
11.30 |
|
|
|
6 |
B2 |
1377 |
1269 |
2.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6277.7 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5786.8 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.