Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
485 |
431 |
4.61 |
17.56 |
0.15 |
0.26 |
2 |
A1 |
172 |
153 |
3.15 |
4.73 |
0.70 |
0.83 |
3 |
B2 |
485 |
431 |
11.33 |
11.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 571.0 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 507.6 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.