Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
| 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 |
3142 |
3142 |
7.59 |
100.18 |
0.06 |
0.11 |
| 2 |
A1 |
1481 |
1481 |
0.01 |
8.93 |
0.73 |
0.84 |
| 3 |
A1 |
719 |
719 |
12.50 |
12.12 |
0.10 |
0.18 |
| 4 |
A1 |
284 |
284 |
0.44 |
5.29 |
0.51 |
0.68 |
| 5 |
A2 |
1186 |
1186 |
0.00 |
3.68 |
0.75 |
0.86 |
| 6 |
B1 |
3220 |
3220 |
0.00 |
52.75 |
0.75 |
0.86 |
| 7 |
B1 |
910 |
910 |
1.53 |
1.29 |
0.75 |
0.86 |
| 8 |
B2 |
1301 |
1301 |
42.36 |
0.97 |
0.75 |
0.86 |
| 9 |
B2 |
754 |
754 |
137.59 |
5.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6497.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6497.5 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.