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 |
2007 |
1884 |
423.56 |
|
|
|
| 2 |
A1 |
1154 |
1083 |
140.23 |
|
|
|
| 3 |
A1 |
912 |
856 |
181.49 |
|
|
|
| 4 |
A1 |
768 |
721 |
73.64 |
|
|
|
| 5 |
B1 |
811 |
761 |
49.70 |
|
|
|
| 6 |
B1 |
302 |
284 |
78.37 |
|
|
|
| 7 |
B2 |
1287 |
1208 |
456.80 |
|
|
|
| 8 |
B2 |
824 |
773 |
44.74 |
|
|
|
| 9 |
B2 |
590 |
554 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4327.1 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4061.4 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.