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' |
3548 |
3376 |
47.85 |
222.95 |
0.27 |
0.42 |
2 |
A' |
1432 |
1362 |
86.53 |
5.16 |
0.67 |
0.80 |
3 |
A' |
1143 |
1087 |
114.85 |
11.16 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 3061.5 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 2912.7 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.