Vibrational Frequencies calculated at QCISD/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 |
795 |
765 |
2.14 |
|
|
|
2 |
A |
607 |
583 |
11.22 |
|
|
|
3 |
A |
287 |
275 |
0.01 |
|
|
|
4 |
A |
93 |
90 |
0.19 |
|
|
|
5 |
B |
614 |
590 |
29.21 |
|
|
|
6 |
B |
386 |
371 |
1.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1391.0 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1336.9 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.