Vibrational Frequencies calculated at MP2/6-311G**
| 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' |
3644 |
3462 |
26.89 |
73.50 |
0.66 |
0.80 |
| 2 |
A' |
3490 |
3316 |
0.13 |
183.47 |
0.23 |
0.38 |
| 3 |
A' |
2978 |
2830 |
119.50 |
148.86 |
0.44 |
0.62 |
| 4 |
A' |
1706 |
1621 |
17.55 |
10.41 |
0.52 |
0.68 |
| 5 |
A' |
1461 |
1389 |
11.22 |
16.21 |
0.30 |
0.46 |
| 6 |
A' |
1421 |
1351 |
19.11 |
4.64 |
0.39 |
0.56 |
| 7 |
A' |
1080 |
1026 |
18.79 |
5.14 |
0.56 |
0.72 |
| 8 |
A" |
1196 |
1136 |
11.67 |
1.01 |
0.75 |
0.86 |
| 9 |
A" |
816 |
775 |
173.55 |
0.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8895.9 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8452.9 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.