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' |
2748 |
2635 |
108.43 |
303.03 |
0.48 |
0.65 |
| 2 |
A' |
1895 |
1817 |
73.09 |
129.25 |
0.71 |
0.83 |
| 3 |
A' |
1102 |
1057 |
47.88 |
17.53 |
0.35 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 2872.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2754.7 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.