Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ
| 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 |
5.74 |
102.52 |
0.05 |
0.09 |
| 2 |
A1 |
1443 |
1443 |
0.02 |
6.64 |
0.66 |
0.79 |
| 3 |
A1 |
711 |
711 |
11.97 |
19.23 |
0.07 |
0.12 |
| 4 |
A1 |
282 |
282 |
0.45 |
4.29 |
0.38 |
0.56 |
| 5 |
A2 |
1168 |
1168 |
0.00 |
1.88 |
0.75 |
0.86 |
| 6 |
B1 |
3232 |
3232 |
0.27 |
48.54 |
0.75 |
0.86 |
| 7 |
B1 |
901 |
901 |
1.01 |
0.49 |
0.75 |
0.86 |
| 8 |
B2 |
1272 |
1272 |
39.93 |
0.03 |
0.75 |
0.86 |
| 9 |
B2 |
744 |
744 |
145.57 |
4.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6447.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6447.0 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.