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 |
A' |
3622 |
3219 |
15.08 |
65.96 |
0.31 |
0.47 |
2 |
A' |
1507 |
1340 |
21.75 |
12.52 |
0.38 |
0.55 |
3 |
A' |
1261 |
1121 |
91.41 |
4.92 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 3194.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2840.0 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.