Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3168 |
3000 |
11.47 |
87.38 |
0.09 |
0.16 |
| 2 |
A1 |
1501 |
1422 |
0.01 |
11.84 |
0.74 |
0.85 |
| 3 |
A1 |
748 |
708 |
11.75 |
11.13 |
0.11 |
0.20 |
| 4 |
A1 |
302 |
286 |
0.32 |
7.09 |
0.58 |
0.74 |
| 5 |
A2 |
1246 |
1180 |
0.00 |
9.79 |
0.75 |
0.86 |
| 6 |
B1 |
3250 |
3078 |
0.43 |
54.40 |
0.75 |
0.86 |
| 7 |
B1 |
939 |
889 |
4.55 |
2.70 |
0.75 |
0.86 |
| 8 |
B2 |
1375 |
1302 |
50.26 |
4.04 |
0.75 |
0.86 |
| 9 |
B2 |
810 |
767 |
132.85 |
6.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6668.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6315.9 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.