Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
3619 |
3619 |
24.57 |
112.63 |
0.12 |
0.22 |
| 2 |
A1 |
2595 |
2595 |
96.88 |
121.79 |
0.11 |
0.20 |
| 3 |
A1 |
1659 |
1659 |
73.71 |
3.81 |
0.75 |
0.86 |
| 4 |
A1 |
1370 |
1370 |
52.43 |
6.55 |
0.03 |
0.06 |
| 5 |
A1 |
1168 |
1168 |
0.07 |
15.01 |
0.48 |
0.65 |
| 6 |
A2 |
877 |
877 |
0.00 |
2.07 |
0.75 |
0.86 |
| 7 |
B1 |
1022 |
1022 |
30.22 |
1.46 |
0.75 |
0.86 |
| 8 |
B1 |
601 |
601 |
207.82 |
0.01 |
0.75 |
0.86 |
| 9 |
B2 |
3717 |
3717 |
24.94 |
61.81 |
0.75 |
0.86 |
| 10 |
B2 |
2671 |
2671 |
173.73 |
45.93 |
0.75 |
0.86 |
| 11 |
B2 |
1150 |
1150 |
37.93 |
0.94 |
0.75 |
0.86 |
| 12 |
B2 |
752 |
752 |
0.16 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10600.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10600.1 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.