Vibrational Frequencies calculated at MP3=FULL/3-21G*
| 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 |
1445 |
1445 |
252.91 |
|
|
|
| 2 |
A1 |
847 |
847 |
40.06 |
|
|
|
| 3 |
A1 |
697 |
697 |
2.61 |
|
|
|
| 4 |
A1 |
575 |
575 |
50.06 |
|
|
|
| 5 |
A1 |
175 |
175 |
0.17 |
|
|
|
| 6 |
A2 |
563 |
563 |
0.00 |
|
|
|
| 7 |
B1 |
1022 |
1022 |
234.10 |
|
|
|
| 8 |
B1 |
563 |
563 |
42.61 |
|
|
|
| 9 |
B1 |
279 |
279 |
0.67 |
|
|
|
| 10 |
B2 |
1008 |
1008 |
420.33 |
|
|
|
| 11 |
B2 |
645 |
645 |
60.04 |
|
|
|
| 12 |
B2 |
558 |
558 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4187.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4187.2 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.