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 |
3202 |
3005 |
8.29 |
|
|
|
| 2 |
A1 |
1530 |
1436 |
0.01 |
|
|
|
| 3 |
A1 |
751 |
705 |
13.60 |
|
|
|
| 4 |
A1 |
299 |
281 |
0.73 |
|
|
|
| 5 |
A2 |
1245 |
1169 |
0.00 |
|
|
|
| 6 |
B1 |
3278 |
3076 |
0.43 |
|
|
|
| 7 |
B1 |
949 |
890 |
1.74 |
|
|
|
| 8 |
B2 |
1377 |
1293 |
49.72 |
|
|
|
| 9 |
B2 |
818 |
768 |
113.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6724.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6311.4 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.