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 |
A1' |
784 |
738 |
0.00 |
|
|
|
2 |
A2" |
205 |
193 |
88.95 |
|
|
|
3 |
E' |
890 |
837 |
58.06 |
|
|
|
3 |
E' |
890 |
837 |
58.06 |
|
|
|
4 |
E' |
247 |
232 |
40.51 |
|
|
|
4 |
E' |
247 |
232 |
40.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1630.6 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1534.9 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.