Vibrational Frequencies calculated at MP2=FULL/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' |
3789 |
3601 |
41.39 |
45.98 |
0.34 |
0.51 |
2 |
A' |
1389 |
1320 |
61.55 |
3.91 |
0.73 |
0.85 |
3 |
A' |
946 |
899 |
0.36 |
5.03 |
0.29 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 3061.7 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2909.8 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.