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' |
3705 |
3494 |
102.24 |
91.56 |
0.27 |
0.42 |
| 2 |
A' |
1243 |
1172 |
58.11 |
7.38 |
0.57 |
0.73 |
| 3 |
A' |
869 |
819 |
69.95 |
9.47 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 2908.5 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2742.7 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.