Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
1730 |
1625 |
654.99 |
|
|
|
2 |
A1 |
942 |
884 |
130.01 |
|
|
|
3 |
A1 |
736 |
691 |
21.13 |
|
|
|
4 |
A1 |
431 |
405 |
112.60 |
|
|
|
5 |
B1 |
815 |
765 |
13.32 |
|
|
|
6 |
B1 |
104 |
98 |
31.86 |
|
|
|
7 |
B2 |
1083 |
1017 |
647.28 |
|
|
|
8 |
B2 |
669 |
628 |
0.00 |
|
|
|
9 |
B2 |
407 |
382 |
16.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3458.2 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3247.9 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.