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 |
3185 |
3047 |
18.45 |
184.73 |
0.12 |
0.22 |
| 2 |
A1 |
1789 |
1712 |
251.05 |
2.97 |
0.54 |
0.70 |
| 3 |
A1 |
1464 |
1400 |
1.48 |
20.36 |
0.55 |
0.71 |
| 4 |
A1 |
798 |
763 |
4.66 |
35.24 |
0.30 |
0.46 |
| 5 |
B1 |
817 |
781 |
110.04 |
0.20 |
0.75 |
0.86 |
| 6 |
B1 |
319 |
305 |
1.86 |
0.92 |
0.75 |
0.86 |
| 7 |
B2 |
3273 |
3132 |
0.37 |
116.25 |
0.75 |
0.86 |
| 8 |
B2 |
1016 |
972 |
0.00 |
1.47 |
0.75 |
0.86 |
| 9 |
B2 |
305 |
292 |
3.46 |
0.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6482.1 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 6202.1 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.