Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
2315 |
2201 |
68.95 |
248.51 |
0.01 |
0.03 |
2 |
A1 |
984 |
936 |
345.12 |
17.69 |
0.71 |
0.83 |
3 |
A1 |
546 |
519 |
74.82 |
12.60 |
0.23 |
0.37 |
4 |
E |
2329 |
2215 |
135.69 |
87.31 |
0.75 |
0.86 |
4 |
E |
2329 |
2215 |
135.71 |
87.32 |
0.75 |
0.86 |
5 |
E |
978 |
931 |
75.14 |
20.77 |
0.75 |
0.86 |
5 |
E |
978 |
931 |
75.15 |
20.77 |
0.75 |
0.86 |
6 |
E |
674 |
641 |
30.79 |
12.40 |
0.75 |
0.86 |
6 |
E |
674 |
641 |
30.79 |
12.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5902.6 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5613.4 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.