Vibrational Frequencies calculated at MP2/STO-3G
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 |
1907 |
1663 |
64.20 |
|
|
|
2 |
A1 |
1139 |
993 |
38.78 |
|
|
|
3 |
A1 |
813 |
708 |
79.58 |
|
|
|
4 |
A1 |
690 |
602 |
50.28 |
|
|
|
5 |
B1 |
606 |
529 |
9.42 |
|
|
|
6 |
B1 |
248 |
216 |
22.03 |
|
|
|
7 |
B2 |
1216 |
1061 |
129.03 |
|
|
|
8 |
B2 |
514 |
448 |
1.57 |
|
|
|
9 |
B2 |
453 |
395 |
8.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3792.8 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3307.0 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.