Vibrational Frequencies calculated at MP2/CEP-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 |
3171 |
3010 |
22.10 |
109.92 |
0.08 |
0.15 |
| 2 |
A1 |
1495 |
1419 |
0.50 |
12.81 |
0.71 |
0.83 |
| 3 |
A1 |
743 |
705 |
16.75 |
14.06 |
0.12 |
0.22 |
| 4 |
A1 |
290 |
275 |
0.65 |
8.73 |
0.59 |
0.74 |
| 5 |
A2 |
1205 |
1144 |
0.00 |
12.61 |
0.75 |
0.86 |
| 6 |
B1 |
3269 |
3103 |
3.98 |
55.37 |
0.75 |
0.86 |
| 7 |
B1 |
931 |
884 |
1.55 |
3.41 |
0.75 |
0.86 |
| 8 |
B2 |
1341 |
1273 |
66.27 |
4.14 |
0.75 |
0.86 |
| 9 |
B2 |
808 |
767 |
137.35 |
8.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6625.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6290.4 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.