Vibrational Frequencies calculated at MP3=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 |
2823 |
2630 |
104.92 |
|
|
|
2 |
A1 |
1176 |
1095 |
135.25 |
|
|
|
3 |
A1 |
540 |
503 |
24.85 |
|
|
|
4 |
B1 |
966 |
900 |
94.47 |
|
|
|
5 |
B2 |
1444 |
1345 |
461.65 |
|
|
|
6 |
B2 |
1137 |
1059 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4042.7 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3766.1 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.