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' |
3802 |
3610 |
79.84 |
46.08 |
0.26 |
0.41 |
2 |
A' |
1278 |
1214 |
44.99 |
2.94 |
0.59 |
0.74 |
3 |
A' |
770 |
731 |
9.40 |
10.05 |
0.22 |
0.36 |
Unscaled Zero Point Vibrational Energy (zpe) 2924.8 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2777.1 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.