Vibrational Frequencies calculated at MP2/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3661 |
3452 |
91.65 |
45.48 |
0.29 |
0.45 |
| 2 |
A' |
1904 |
1796 |
193.11 |
10.15 |
0.75 |
0.86 |
| 3 |
A' |
1372 |
1294 |
108.07 |
6.67 |
0.66 |
0.80 |
| 4 |
A' |
1352 |
1275 |
216.86 |
15.79 |
0.22 |
0.37 |
| 5 |
A' |
908 |
856 |
191.34 |
8.26 |
0.11 |
0.20 |
| 6 |
A' |
659 |
621 |
4.09 |
6.10 |
0.57 |
0.73 |
| 7 |
A' |
580 |
547 |
11.26 |
3.15 |
0.71 |
0.83 |
| 8 |
A" |
755 |
712 |
9.03 |
0.07 |
0.75 |
0.86 |
| 9 |
A" |
501 |
473 |
143.94 |
2.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5846.1 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5512.8 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.