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 |
3525 |
3318 |
44.74 |
|
|
|
2 |
A |
1232 |
1159 |
32.98 |
|
|
|
3 |
A |
971 |
914 |
31.01 |
|
|
|
4 |
A |
773 |
728 |
116.34 |
|
|
|
5 |
A |
736 |
693 |
44.73 |
|
|
|
6 |
A |
454 |
427 |
147.48 |
|
|
|
7 |
A |
378 |
355 |
64.25 |
|
|
|
8 |
A |
291 |
274 |
12.73 |
|
|
|
9 |
A |
249 |
234 |
35.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4304.4 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4051.7 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.