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' |
3518 |
3366 |
8.22 |
70.54 |
0.37 |
0.54 |
| 2 |
A' |
1281 |
1226 |
79.00 |
6.43 |
0.75 |
0.86 |
| 3 |
A' |
869 |
832 |
0.81 |
2.70 |
0.27 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 2834.1 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2711.6 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.