Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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 |
2986 |
2831 |
36.17 |
139.29 |
0.16 |
0.27 |
| 2 |
A1 |
1715 |
1626 |
17.56 |
8.15 |
0.62 |
0.77 |
| 3 |
A1 |
1524 |
1445 |
14.66 |
8.34 |
0.65 |
0.79 |
| 4 |
B1 |
1225 |
1162 |
4.85 |
2.85 |
0.75 |
0.86 |
| 5 |
B2 |
3047 |
2889 |
159.55 |
66.24 |
0.75 |
0.86 |
| 6 |
B2 |
1307 |
1239 |
9.57 |
8.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5902.2 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5595.3 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.