Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
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 |
2910 |
2782 |
0.00 |
2092.11 |
0.00 |
0.00 |
2 |
E |
1532 |
1464 |
0.00 |
1794.02 |
0.75 |
0.86 |
2 |
E |
1532 |
1464 |
0.00 |
1794.02 |
0.75 |
0.86 |
3 |
T2 |
2703 |
2583 |
1547.29 |
6386.62 |
0.75 |
0.86 |
3 |
T2 |
2703 |
2583 |
1547.29 |
6386.62 |
0.75 |
0.86 |
3 |
T2 |
2703 |
2583 |
1547.29 |
6386.62 |
0.75 |
0.86 |
4 |
T2 |
1230 |
1176 |
0.37 |
886.90 |
0.75 |
0.86 |
4 |
T2 |
1230 |
1176 |
0.37 |
886.90 |
0.75 |
0.86 |
4 |
T2 |
1230 |
1176 |
0.37 |
886.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8885.6 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8492.9 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.