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 |
3642 |
3237 |
60.42 |
214.98 |
0.02 |
0.03 |
2 |
A1 |
1838 |
1633 |
0.73 |
26.16 |
0.74 |
0.85 |
3 |
A1 |
1070 |
951 |
13.25 |
99.11 |
0.13 |
0.23 |
4 |
B1 |
725 |
645 |
8.69 |
33.49 |
0.75 |
0.86 |
5 |
B2 |
3791 |
3370 |
3.79 |
89.28 |
0.75 |
0.86 |
6 |
B2 |
376 |
334 |
200.82 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5720.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5085.0 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.