Vibrational Frequencies calculated at MP2/Def2TZVPP
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' |
3803 |
3618 |
113.20 |
55.46 |
0.20 |
0.33 |
2 |
A' |
1116 |
1062 |
37.20 |
1.71 |
0.71 |
0.83 |
3 |
A' |
603 |
573 |
21.82 |
15.71 |
0.25 |
0.40 |
Unscaled Zero Point Vibrational Energy (zpe) 2760.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2626.7 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.