Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
3385 |
3385 |
12.83 |
119.99 |
0.20 |
0.33 |
2 |
A1 |
1520 |
1520 |
15.85 |
13.17 |
0.55 |
0.71 |
3 |
B2 |
3485 |
3485 |
3.90 |
65.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4194.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4194.9 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.