Vibrational Frequencies calculated at MP2=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' |
3871 |
3666 |
30.96 |
49.38 |
0.35 |
0.52 |
| 2 |
A' |
3526 |
3340 |
1.25 |
86.01 |
0.14 |
0.24 |
| 3 |
A' |
1762 |
1669 |
31.01 |
9.31 |
0.69 |
0.82 |
| 4 |
A' |
1472 |
1394 |
29.81 |
4.69 |
0.75 |
0.86 |
| 5 |
A' |
1216 |
1152 |
158.87 |
1.16 |
0.70 |
0.82 |
| 6 |
A' |
987 |
934 |
11.12 |
11.12 |
0.18 |
0.31 |
| 7 |
A" |
3621 |
3430 |
0.15 |
52.19 |
0.75 |
0.86 |
| 8 |
A" |
1376 |
1303 |
0.07 |
9.05 |
0.75 |
0.86 |
| 9 |
A" |
444 |
420 |
227.53 |
4.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9137.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8654.1 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.