Vibrational Frequencies calculated at MP3=FULL/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 |
3243 |
3043 |
1.90 |
|
|
|
| 2 |
A1 |
1731 |
1624 |
54.85 |
|
|
|
| 3 |
A1 |
1459 |
1369 |
0.04 |
|
|
|
| 4 |
A1 |
629 |
590 |
14.13 |
|
|
|
| 5 |
A1 |
313 |
293 |
0.13 |
|
|
|
| 6 |
A2 |
718 |
674 |
0.00 |
|
|
|
| 7 |
B1 |
912 |
856 |
53.32 |
|
|
|
| 8 |
B1 |
480 |
450 |
3.00 |
|
|
|
| 9 |
B2 |
3340 |
3134 |
0.00 |
|
|
|
| 10 |
B2 |
1156 |
1085 |
100.22 |
|
|
|
| 11 |
B2 |
839 |
787 |
67.66 |
|
|
|
| 12 |
B2 |
389 |
365 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7603.9 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7134.7 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.