Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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 |
1254 |
1194 |
511.14 |
0.65 |
0.31 |
0.47 |
| 2 |
A1 |
704 |
670 |
28.02 |
4.01 |
0.09 |
0.17 |
| 3 |
A1 |
432 |
412 |
8.13 |
1.51 |
0.56 |
0.71 |
| 4 |
B1 |
616 |
587 |
54.57 |
1.04 |
0.75 |
0.86 |
| 5 |
B2 |
1436 |
1368 |
330.05 |
0.01 |
0.75 |
0.86 |
| 6 |
B2 |
350 |
333 |
3.51 |
1.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2395.6 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2281.8 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.