Vibrational Frequencies calculated at MP2=FULL/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 |
1696 |
64.08 |
|
|
|
2 |
A1 |
1139 |
1013 |
38.72 |
|
|
|
3 |
A1 |
813 |
722 |
79.38 |
|
|
|
4 |
A1 |
690 |
613 |
50.49 |
|
|
|
5 |
B1 |
606 |
539 |
9.39 |
|
|
|
6 |
B1 |
248 |
220 |
21.99 |
|
|
|
7 |
B2 |
1217 |
1082 |
128.82 |
|
|
|
8 |
B2 |
514 |
457 |
1.57 |
|
|
|
9 |
B2 |
453 |
403 |
9.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3793.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 3371.7 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.