Vibrational Frequencies calculated at MP2=FULL/6-311G*
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 |
2504 |
2371 |
20.51 |
|
|
|
2 |
A1 |
1778 |
1684 |
8.52 |
|
|
|
3 |
A1 |
1051 |
996 |
0.65 |
|
|
|
4 |
A1 |
928 |
879 |
15.75 |
|
|
|
5 |
A2 |
1237 |
1172 |
0.00 |
|
|
|
6 |
B1 |
2519 |
2385 |
47.14 |
|
|
|
7 |
B1 |
840 |
796 |
17.95 |
|
|
|
8 |
B2 |
1299 |
1230 |
202.96 |
|
|
|
9 |
B2 |
1078 |
1021 |
568.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6616.6 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6266.6 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.