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' |
3586 |
3401 |
12.00 |
96.79 |
0.57 |
0.73 |
| 2 |
A' |
3415 |
3239 |
14.14 |
264.43 |
0.27 |
0.42 |
| 3 |
A' |
2951 |
2798 |
135.70 |
124.29 |
0.45 |
0.62 |
| 4 |
A' |
1738 |
1649 |
8.82 |
25.41 |
0.44 |
0.61 |
| 5 |
A' |
1452 |
1377 |
19.37 |
10.90 |
0.57 |
0.72 |
| 6 |
A' |
1421 |
1348 |
12.75 |
4.64 |
0.36 |
0.53 |
| 7 |
A' |
1087 |
1031 |
23.84 |
10.18 |
0.55 |
0.71 |
| 8 |
A" |
1175 |
1114 |
10.38 |
1.17 |
0.75 |
0.86 |
| 9 |
A" |
797 |
756 |
199.78 |
0.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8811.1 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8356.4 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.