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' |
3368 |
3170 |
7.59 |
|
|
|
2 |
A' |
2121 |
1996 |
226.42 |
|
|
|
3 |
A' |
1329 |
1251 |
100.13 |
|
|
|
4 |
A' |
988 |
930 |
170.42 |
|
|
|
5 |
A' |
492 |
463 |
14.61 |
|
|
|
6 |
A" |
535 |
503 |
1.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4416.5 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4157.2 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.