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 |
1962 |
1744 |
1110.71 |
409624.60 |
0.13 |
0.23 |
2 |
A1 |
202 |
180 |
1.75 |
10.41 |
0.21 |
0.35 |
3 |
B2 |
965 |
858 |
85.19 |
21340.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1564.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1390.7 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.