Vibrational Frequencies calculated at MP2=FULL/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 |
765 |
718 |
63.13 |
14.73 |
0.00 |
0.01 |
| 2 |
A1 |
581 |
545 |
0.68 |
16.39 |
0.41 |
0.59 |
| 3 |
A1 |
360 |
338 |
28.29 |
1.38 |
0.31 |
0.47 |
| 4 |
A1 |
186 |
174 |
2.94 |
0.51 |
0.53 |
0.69 |
| 5 |
A2 |
351 |
329 |
0.00 |
1.49 |
0.75 |
0.86 |
| 6 |
B1 |
752 |
706 |
112.84 |
5.21 |
0.75 |
0.86 |
| 7 |
B1 |
223 |
209 |
14.07 |
0.05 |
0.75 |
0.86 |
| 8 |
B2 |
619 |
582 |
400.81 |
0.69 |
0.75 |
0.86 |
| 9 |
B2 |
396 |
372 |
10.63 |
1.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2116.0 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1987.4 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.