Vibrational Frequencies calculated at MP2=FULL/cc-pCVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2791 |
2791 |
0.58 |
150.88 |
0.10 |
0.17 |
2 |
A1 |
1218 |
1218 |
0.64 |
8.55 |
0.75 |
0.86 |
3 |
B2 |
2811 |
2811 |
0.90 |
74.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3409.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3409.8 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.