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 |
3106 |
3106 |
19.01 |
123.22 |
0.00 |
0.00 |
2 |
A1 |
1359 |
1359 |
25.84 |
0.26 |
0.74 |
0.85 |
3 |
A1 |
613 |
613 |
12.18 |
20.84 |
0.28 |
0.44 |
4 |
E |
3215 |
3215 |
3.76 |
59.72 |
0.75 |
0.86 |
4 |
E |
3215 |
3215 |
3.76 |
59.72 |
0.75 |
0.86 |
5 |
E |
1490 |
1490 |
6.47 |
10.32 |
0.75 |
0.86 |
5 |
E |
1490 |
1490 |
6.47 |
10.32 |
0.75 |
0.86 |
6 |
E |
979 |
979 |
6.60 |
4.48 |
0.75 |
0.86 |
6 |
E |
979 |
979 |
6.60 |
4.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8223.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8223.1 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.