Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3284 |
3284 |
15.54 |
34.98 |
0.35 |
0.52 |
| 2 |
A' |
1240 |
1240 |
21.59 |
4.42 |
0.09 |
0.17 |
| 3 |
A' |
964 |
964 |
15.70 |
3.48 |
0.48 |
0.65 |
| 4 |
A' |
510 |
510 |
3.46 |
1.28 |
0.75 |
0.86 |
| 5 |
A" |
1513 |
1513 |
70.92 |
1.79 |
0.75 |
0.86 |
| 6 |
A" |
1282 |
1282 |
22.54 |
5.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4396.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4396.2 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.