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 |
A1 |
3196 |
3031 |
26.56 |
172.09 |
0.15 |
0.25 |
| 2 |
A1 |
1832 |
1738 |
335.86 |
2.26 |
0.00 |
0.01 |
| 3 |
A1 |
1394 |
1322 |
1.58 |
11.58 |
0.60 |
0.75 |
| 4 |
A1 |
873 |
828 |
4.36 |
29.49 |
0.28 |
0.44 |
| 5 |
B1 |
676 |
641 |
93.74 |
1.09 |
0.75 |
0.86 |
| 6 |
B1 |
405 |
384 |
3.83 |
0.24 |
0.75 |
0.86 |
| 7 |
B2 |
3293 |
3124 |
3.27 |
101.50 |
0.75 |
0.86 |
| 8 |
B2 |
939 |
891 |
0.08 |
0.57 |
0.75 |
0.86 |
| 9 |
B2 |
358 |
340 |
3.44 |
0.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6482.5 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6149.3 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.