Vibrational Frequencies calculated at MP2/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3004 |
2833 |
130.05 |
172.43 |
0.34 |
0.51 |
| 2 |
A' |
1589 |
1498 |
23.60 |
14.42 |
0.63 |
0.77 |
| 3 |
A' |
1486 |
1401 |
14.82 |
9.87 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3039.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2865.9 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.