Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
639 |
568 |
0.28 |
12.64 |
0.05 |
0.09 |
| 2 |
A1 |
597 |
531 |
0.00 |
6.15 |
0.75 |
0.86 |
| 3 |
A1 |
302 |
268 |
20.02 |
1.17 |
0.61 |
0.76 |
| 4 |
A1 |
128 |
114 |
0.00 |
0.34 |
0.75 |
0.86 |
| 5 |
A2 |
366 |
326 |
0.00 |
4.01 |
0.75 |
0.86 |
| 6 |
B1 |
700 |
622 |
20.94 |
1.17 |
0.75 |
0.86 |
| 7 |
B1 |
337 |
299 |
15.55 |
0.34 |
0.75 |
0.86 |
| 8 |
B2 |
700 |
622 |
21.01 |
1.17 |
0.75 |
0.86 |
| 9 |
B2 |
337 |
300 |
15.54 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2053.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1825.0 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.