Vibrational Frequencies calculated at MP2/6-31+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 |
3242 |
3049 |
23.38 |
178.47 |
0.13 |
0.22 |
| 2 |
A1 |
1830 |
1722 |
349.71 |
15.50 |
0.17 |
0.30 |
| 3 |
A1 |
1431 |
1346 |
0.42 |
12.96 |
0.64 |
0.78 |
| 4 |
A1 |
874 |
822 |
4.10 |
31.71 |
0.20 |
0.34 |
| 5 |
B1 |
688 |
647 |
110.76 |
6.85 |
0.75 |
0.86 |
| 6 |
B1 |
391 |
368 |
4.85 |
0.01 |
0.75 |
0.86 |
| 7 |
B2 |
3343 |
3144 |
3.05 |
93.54 |
0.75 |
0.86 |
| 8 |
B2 |
969 |
911 |
0.11 |
0.06 |
0.75 |
0.86 |
| 9 |
B2 |
352 |
331 |
3.50 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6560.0 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 6170.3 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.