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 |
3207 |
3012 |
8.60 |
86.12 |
0.09 |
0.16 |
| 2 |
A1 |
1513 |
1421 |
0.17 |
9.81 |
0.73 |
0.85 |
| 3 |
A1 |
750 |
704 |
12.21 |
14.10 |
0.08 |
0.14 |
| 4 |
A1 |
298 |
280 |
0.56 |
5.03 |
0.54 |
0.70 |
| 5 |
A2 |
1224 |
1150 |
0.00 |
9.77 |
0.75 |
0.86 |
| 6 |
B1 |
3292 |
3092 |
0.01 |
56.70 |
0.75 |
0.86 |
| 7 |
B1 |
947 |
889 |
1.38 |
1.94 |
0.75 |
0.86 |
| 8 |
B2 |
1369 |
1286 |
62.05 |
4.45 |
0.75 |
0.86 |
| 9 |
B2 |
812 |
763 |
126.67 |
5.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6706.1 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6298.3 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.