Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
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' |
2754 |
2754 |
77.44 |
190.22 |
0.45 |
0.62 |
2 |
A' |
1892 |
1892 |
73.42 |
19.76 |
0.46 |
0.63 |
3 |
A' |
1127 |
1127 |
36.37 |
6.75 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2886.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2886.6 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.