Vibrational Frequencies calculated at MP2/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3789 |
3601 |
54.55 |
51.84 |
0.34 |
0.51 |
2 |
A' |
1319 |
1253 |
49.86 |
5.41 |
0.73 |
0.85 |
3 |
A' |
722 |
686 |
3.67 |
12.00 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2914.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2769.9 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.