Vibrational Frequencies calculated at MP2/SDD
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' |
3532 |
3410 |
19.75 |
79.24 |
0.39 |
0.56 |
2 |
A' |
1197 |
1156 |
54.18 |
9.64 |
0.73 |
0.84 |
3 |
A' |
632 |
610 |
2.06 |
4.10 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2680.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2587.5 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.