Vibrational Frequencies calculated at MP3/6-31+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 |
1187 |
1105 |
301.52 |
|
|
|
2 |
A1 |
683 |
635 |
12.89 |
|
|
|
3 |
A1 |
469 |
437 |
0.11 |
|
|
|
4 |
A1 |
275 |
256 |
0.01 |
|
|
|
5 |
A2 |
332 |
309 |
0.00 |
|
|
|
6 |
B1 |
974 |
907 |
394.63 |
|
|
|
7 |
B1 |
450 |
419 |
0.67 |
|
|
|
8 |
B2 |
1262 |
1174 |
216.39 |
|
|
|
9 |
B2 |
446 |
415 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3038.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2827.7 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.