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 |
A1 |
1024 |
992 |
101.99 |
|
|
|
2 |
A1 |
735 |
712 |
38.25 |
|
|
|
3 |
A1 |
409 |
397 |
34.54 |
|
|
|
4 |
A1 |
287 |
278 |
0.30 |
|
|
|
5 |
A2 |
286 |
277 |
0.00 |
|
|
|
6 |
B1 |
855 |
828 |
121.89 |
|
|
|
7 |
B1 |
364 |
353 |
36.00 |
|
|
|
8 |
B2 |
1154 |
1119 |
56.69 |
|
|
|
9 |
B2 |
406 |
394 |
38.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2759.9 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2674.9 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.