Vibrational Frequencies calculated at CID/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' |
1421 |
1322 |
166.26 |
|
|
|
2 |
A' |
925 |
861 |
164.17 |
|
|
|
3 |
A' |
559 |
520 |
45.83 |
|
|
|
4 |
A' |
397 |
369 |
9.34 |
|
|
|
5 |
A" |
886 |
824 |
170.19 |
|
|
|
6 |
A" |
407 |
379 |
10.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2297.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2137.7 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.