Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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 |
737 |
707 |
55.44 |
17.42 |
0.00 |
0.01 |
| 2 |
A1 |
580 |
556 |
1.52 |
15.30 |
0.44 |
0.61 |
| 3 |
A1 |
348 |
334 |
27.15 |
1.31 |
0.27 |
0.43 |
| 4 |
A1 |
159 |
153 |
1.09 |
0.51 |
0.68 |
0.81 |
| 5 |
A2 |
348 |
333 |
0.00 |
1.43 |
0.75 |
0.86 |
| 6 |
B1 |
722 |
692 |
111.63 |
5.04 |
0.75 |
0.86 |
| 7 |
B1 |
234 |
224 |
13.05 |
0.02 |
0.75 |
0.86 |
| 8 |
B2 |
643 |
617 |
370.46 |
0.78 |
0.75 |
0.86 |
| 9 |
B2 |
382 |
366 |
12.01 |
0.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2076.1 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1991.0 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.