Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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' |
3742 |
3589 |
109.08 |
86.24 |
0.16 |
0.27 |
| 2 |
A' |
1178 |
1130 |
44.24 |
5.39 |
0.38 |
0.55 |
| 3 |
A' |
829 |
795 |
79.58 |
9.83 |
0.22 |
0.36 |
Unscaled Zero Point Vibrational Energy (zpe) 2874.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2756.6 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.