Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
1347 |
1270 |
566.68 |
|
|
|
| 2 |
A1 |
995 |
938 |
99.57 |
|
|
|
| 3 |
A1 |
699 |
659 |
1.28 |
|
|
|
| 4 |
A1 |
358 |
337 |
48.43 |
|
|
|
| 5 |
A1 |
205 |
194 |
22.40 |
|
|
|
| 6 |
A2 |
107 |
101 |
0.00 |
|
|
|
| 7 |
B1 |
842 |
794 |
22.01 |
|
|
|
| 8 |
B1 |
97 |
92 |
52.64 |
|
|
|
| 9 |
B2 |
1619 |
1527 |
739.73 |
|
|
|
| 10 |
B2 |
737 |
695 |
12.13 |
|
|
|
| 11 |
B2 |
383 |
362 |
116.95 |
|
|
|
| 12 |
B2 |
371 |
350 |
16.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3880.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 3659.2 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.