Vibrational Frequencies calculated at MP2=FULL/TZVP
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' |
3788 |
3609 |
39.30 |
49.76 |
0.31 |
0.47 |
2 |
A' |
1381 |
1315 |
59.50 |
4.73 |
0.73 |
0.84 |
3 |
A' |
967 |
921 |
1.62 |
6.85 |
0.27 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 3067.9 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2922.8 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.