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 |
A1 |
1364 |
1300 |
0.73 |
25283.90 |
0.33 |
0.50 |
2 |
A1 |
774 |
737 |
7.51 |
3771.99 |
0.34 |
0.51 |
3 |
B2 |
2357 |
2245 |
3310.34 |
907.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2247.1 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2140.8 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.