Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
800 |
751 |
52.39 |
|
|
|
| 2 |
A1 |
636 |
597 |
0.06 |
|
|
|
| 3 |
A1 |
385 |
361 |
35.76 |
|
|
|
| 4 |
A1 |
171 |
161 |
0.90 |
|
|
|
| 5 |
A2 |
381 |
358 |
0.00 |
|
|
|
| 6 |
B1 |
802 |
753 |
91.49 |
|
|
|
| 7 |
B1 |
258 |
242 |
14.47 |
|
|
|
| 8 |
B2 |
694 |
651 |
313.03 |
|
|
|
| 9 |
B2 |
418 |
393 |
17.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2272.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2133.3 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.