Vibrational Frequencies calculated at CISD/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3329 |
3134 |
2.99 |
|
|
|
2 |
A' |
1663 |
1565 |
24.81 |
|
|
|
3 |
A' |
1137 |
1071 |
54.99 |
|
|
|
4 |
A' |
616 |
580 |
10.73 |
|
|
|
5 |
A" |
3442 |
3240 |
0.22 |
|
|
|
6 |
A" |
1174 |
1105 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5680.3 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 5346.9 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.