Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A' |
3610 |
3610 |
14.05 |
84.81 |
0.63 |
0.78 |
| 2 |
A' |
3437 |
3437 |
15.04 |
274.05 |
0.29 |
0.45 |
| 3 |
A' |
2949 |
2949 |
131.00 |
159.08 |
0.49 |
0.65 |
| 4 |
A' |
1759 |
1759 |
11.95 |
20.55 |
0.47 |
0.64 |
| 5 |
A' |
1451 |
1451 |
21.27 |
9.61 |
0.56 |
0.72 |
| 6 |
A' |
1422 |
1422 |
10.27 |
2.59 |
0.07 |
0.13 |
| 7 |
A' |
1100 |
1100 |
24.52 |
8.74 |
0.54 |
0.70 |
| 8 |
A" |
1179 |
1179 |
13.45 |
0.97 |
0.75 |
0.86 |
| 9 |
A" |
818 |
818 |
194.91 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8862.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8862.4 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.