Vibrational Frequencies calculated at MP2=FULL/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' |
3785 |
3601 |
45.87 |
52.33 |
0.17 |
0.29 |
2 |
A' |
1404 |
1336 |
65.76 |
2.55 |
0.40 |
0.57 |
3 |
A' |
983 |
936 |
1.56 |
7.16 |
0.17 |
0.29 |
Unscaled Zero Point Vibrational Energy (zpe) 3086.3 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 2936.3 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.