Vibrational Frequencies calculated at MP3/6-31+G**
| 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 |
1393 |
1296 |
675.62 |
|
|
|
| 2 |
A1 |
1043 |
970 |
86.63 |
|
|
|
| 3 |
A1 |
714 |
665 |
1.45 |
|
|
|
| 4 |
A1 |
352 |
328 |
61.89 |
|
|
|
| 5 |
A1 |
199 |
185 |
28.37 |
|
|
|
| 6 |
A2 |
106 |
99 |
0.00 |
|
|
|
| 7 |
B1 |
878 |
817 |
26.26 |
|
|
|
| 8 |
B1 |
117 |
109 |
55.42 |
|
|
|
| 9 |
B2 |
1629 |
1516 |
863.23 |
|
|
|
| 10 |
B2 |
749 |
697 |
15.64 |
|
|
|
| 11 |
B2 |
376 |
350 |
135.35 |
|
|
|
| 12 |
B2 |
359 |
334 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3957.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3682.2 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.