Vibrational Frequencies calculated at MP2/cc-pVTZ
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' |
3799 |
3607 |
44.48 |
41.30 |
0.29 |
0.45 |
2 |
A' |
1412 |
1340 |
66.46 |
3.13 |
0.69 |
0.81 |
3 |
A' |
996 |
946 |
0.83 |
5.62 |
0.25 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 3103.2 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2946.5 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.