Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3702 |
3702 |
14.02 |
42.49 |
0.30 |
0.46 |
| 2 |
A' |
1716 |
1716 |
9.66 |
1.01 |
0.46 |
0.63 |
| 3 |
A' |
1360 |
1360 |
27.62 |
11.56 |
0.63 |
0.77 |
| 4 |
A' |
1274 |
1274 |
108.21 |
2.62 |
0.53 |
0.69 |
| 5 |
A' |
908 |
908 |
35.92 |
9.79 |
0.12 |
0.22 |
| 6 |
A' |
514 |
514 |
3.47 |
4.38 |
0.64 |
0.78 |
| 7 |
A' |
427 |
427 |
6.02 |
2.15 |
0.69 |
0.81 |
| 8 |
A" |
531 |
531 |
6.02 |
0.21 |
0.75 |
0.86 |
| 9 |
A" |
458 |
458 |
64.00 |
6.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5445.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5445.1 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.