Vibrational Frequencies calculated at MP2=FULL/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' |
3632 |
3422 |
22.23 |
82.40 |
0.62 |
0.77 |
| 2 |
A' |
3475 |
3274 |
0.87 |
191.77 |
0.23 |
0.38 |
| 3 |
A' |
2998 |
2825 |
128.81 |
116.21 |
0.42 |
0.59 |
| 4 |
A' |
1746 |
1645 |
15.50 |
16.01 |
0.48 |
0.65 |
| 5 |
A' |
1478 |
1393 |
12.35 |
14.12 |
0.35 |
0.52 |
| 6 |
A' |
1438 |
1355 |
20.56 |
8.22 |
0.53 |
0.69 |
| 7 |
A' |
1094 |
1030 |
21.59 |
6.77 |
0.60 |
0.75 |
| 8 |
A" |
1197 |
1128 |
11.11 |
1.26 |
0.75 |
0.86 |
| 9 |
A" |
831 |
783 |
213.15 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8944.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8427.3 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.