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 |
2918 |
2918 |
64.74 |
177.89 |
0.17 |
0.28 |
2 |
A1 |
1802 |
1802 |
91.51 |
3.49 |
0.57 |
0.72 |
3 |
A1 |
1554 |
1554 |
7.97 |
14.30 |
0.60 |
0.75 |
4 |
B1 |
1210 |
1210 |
2.53 |
1.38 |
0.75 |
0.86 |
5 |
B2 |
2973 |
2973 |
160.97 |
98.72 |
0.75 |
0.86 |
6 |
B2 |
1281 |
1281 |
14.24 |
4.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5868.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5868.6 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.