Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
| 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' |
3541 |
3541 |
58.42 |
67.66 |
0.32 |
0.48 |
| 2 |
A' |
1617 |
1617 |
157.71 |
1.78 |
0.73 |
0.84 |
| 3 |
A' |
1281 |
1281 |
89.45 |
8.43 |
0.67 |
0.80 |
| 4 |
A' |
1185 |
1185 |
194.45 |
7.32 |
0.25 |
0.40 |
| 5 |
A' |
792 |
792 |
157.51 |
9.55 |
0.14 |
0.24 |
| 6 |
A' |
574 |
574 |
27.92 |
13.29 |
0.41 |
0.59 |
| 7 |
A' |
522 |
522 |
6.89 |
5.11 |
0.65 |
0.79 |
| 8 |
A" |
685 |
685 |
4.45 |
0.05 |
0.75 |
0.86 |
| 9 |
A" |
452 |
452 |
185.01 |
5.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5324.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5324.1 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.