Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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 |
3181 |
3016 |
4.31 |
77.70 |
0.10 |
0.19 |
| 2 |
A1 |
1557 |
1476 |
0.05 |
15.68 |
0.74 |
0.85 |
| 3 |
A1 |
695 |
659 |
14.17 |
12.85 |
0.11 |
0.21 |
| 4 |
A1 |
289 |
274 |
0.64 |
6.94 |
0.55 |
0.71 |
| 5 |
A2 |
1246 |
1182 |
0.00 |
15.58 |
0.75 |
0.86 |
| 6 |
B1 |
3259 |
3089 |
0.00 |
52.78 |
0.75 |
0.86 |
| 7 |
B1 |
941 |
892 |
2.38 |
3.72 |
0.75 |
0.86 |
| 8 |
B2 |
1366 |
1294 |
34.85 |
5.36 |
0.75 |
0.86 |
| 9 |
B2 |
720 |
683 |
120.49 |
6.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6626.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6282.1 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.