Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1996 |
1886 |
374.25 |
7.44 |
0.23 |
0.37 |
| 2 |
A1 |
997 |
942 |
48.85 |
7.09 |
0.07 |
0.13 |
| 3 |
A1 |
593 |
560 |
5.79 |
1.00 |
0.75 |
0.86 |
| 4 |
B1 |
809 |
764 |
32.37 |
0.56 |
0.75 |
0.86 |
| 5 |
B2 |
1311 |
1238 |
370.76 |
0.36 |
0.75 |
0.86 |
| 6 |
B2 |
627 |
592 |
8.43 |
1.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3166.9 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2991.2 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.