Vibrational Frequencies calculated at MP3=FULL/6-31G*
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 |
1855 |
1740 |
631.05 |
|
|
|
2 |
A1 |
1002 |
941 |
104.13 |
|
|
|
3 |
A1 |
781 |
733 |
28.24 |
|
|
|
4 |
A1 |
455 |
427 |
107.21 |
|
|
|
5 |
B1 |
859 |
806 |
30.84 |
|
|
|
6 |
B1 |
113 |
106 |
31.68 |
|
|
|
7 |
B2 |
1208 |
1133 |
555.32 |
|
|
|
8 |
B2 |
705 |
661 |
0.88 |
|
|
|
9 |
B2 |
431 |
404 |
14.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3704.0 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3475.5 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.