Vibrational Frequencies calculated at B2PLYP=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 |
2423 |
2312 |
15.76 |
195.66 |
0.09 |
0.17 |
2 |
A |
755 |
720 |
0.09 |
25.50 |
0.50 |
0.67 |
3 |
A |
369 |
352 |
6.91 |
26.81 |
0.75 |
0.86 |
4 |
A |
287 |
274 |
0.01 |
13.26 |
0.28 |
0.43 |
5 |
B |
2424 |
2313 |
19.93 |
150.02 |
0.75 |
0.86 |
6 |
B |
751 |
717 |
10.75 |
10.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3504.0 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 3343.5 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.