Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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 |
2287 |
2287 |
32.28 |
273.08 |
0.03 |
0.06 |
2 |
A1 |
1005 |
1005 |
191.25 |
1.76 |
0.73 |
0.84 |
3 |
A1 |
856 |
856 |
77.28 |
5.46 |
0.28 |
0.44 |
4 |
E |
2292 |
2292 |
135.95 |
51.69 |
0.75 |
0.86 |
4 |
E |
2292 |
2292 |
135.96 |
51.71 |
0.75 |
0.86 |
5 |
E |
981 |
981 |
87.80 |
7.46 |
0.75 |
0.86 |
5 |
E |
981 |
981 |
87.80 |
7.46 |
0.75 |
0.86 |
6 |
E |
731 |
731 |
54.12 |
6.26 |
0.75 |
0.86 |
6 |
E |
731 |
731 |
54.12 |
6.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6077.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6077.8 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.