Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
754 |
711 |
57.28 |
15.55 |
0.00 |
0.01 |
| 2 |
A1 |
577 |
544 |
0.97 |
13.04 |
0.44 |
0.61 |
| 3 |
A1 |
369 |
348 |
28.92 |
1.25 |
0.27 |
0.43 |
| 4 |
A1 |
174 |
164 |
1.19 |
0.44 |
0.64 |
0.78 |
| 5 |
A2 |
368 |
347 |
0.00 |
1.22 |
0.75 |
0.86 |
| 6 |
B1 |
740 |
697 |
112.83 |
4.56 |
0.75 |
0.86 |
| 7 |
B1 |
249 |
235 |
13.22 |
0.02 |
0.75 |
0.86 |
| 8 |
B2 |
632 |
596 |
372.83 |
0.87 |
0.75 |
0.86 |
| 9 |
B2 |
403 |
380 |
14.95 |
0.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2133.1 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2010.9 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.