Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**
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 |
3039 |
3039 |
21.27 |
142.39 |
0.00 |
0.00 |
2 |
A1 |
1184 |
1184 |
1.17 |
78.71 |
0.12 |
0.21 |
3 |
A1 |
609 |
609 |
77.92 |
12.78 |
0.10 |
0.18 |
4 |
A1 |
302 |
302 |
15.45 |
20.64 |
0.20 |
0.34 |
5 |
E |
3118 |
3118 |
14.79 |
130.41 |
0.75 |
0.86 |
5 |
E |
3118 |
3118 |
14.79 |
130.41 |
0.75 |
0.86 |
6 |
E |
1467 |
1467 |
0.02 |
2.36 |
0.75 |
0.86 |
6 |
E |
1467 |
1467 |
0.02 |
2.36 |
0.75 |
0.86 |
7 |
E |
603 |
603 |
77.70 |
4.20 |
0.75 |
0.86 |
7 |
E |
603 |
603 |
77.70 |
4.20 |
0.75 |
0.86 |
8 |
E |
110 |
110 |
27.15 |
0.53 |
0.75 |
0.86 |
8 |
E |
110 |
110 |
27.15 |
0.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7862.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7862.9 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.