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 |
|
A' |
3284 |
3069 |
1.04 |
|
|
|
|
A' |
640 |
598 |
10.24 |
|
|
|
|
A' |
447 |
417 |
24.96 |
|
|
|
|
A' |
185 |
173 |
0.15 |
|
|
|
|
A" |
1261 |
1178 |
64.36 |
|
|
|
|
A" |
808 |
755 |
90.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3312.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3095.2 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.