Vibrational Frequencies calculated at MP2/aug-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' |
3031 |
2888 |
93.70 |
218.46 |
0.30 |
0.47 |
2 |
A' |
1578 |
1504 |
36.17 |
7.40 |
0.22 |
0.36 |
3 |
A' |
1476 |
1407 |
9.16 |
8.59 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 3042.7 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 2899.3 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.