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' |
3314 |
3103 |
7.34 |
75.36 |
0.59 |
0.74 |
| 2 |
A' |
3181 |
2979 |
12.15 |
86.18 |
0.12 |
0.22 |
| 3 |
A' |
2188 |
2049 |
5.28 |
92.51 |
0.30 |
0.47 |
| 4 |
A' |
1698 |
1590 |
13.19 |
11.97 |
0.21 |
0.35 |
| 5 |
A' |
1535 |
1438 |
8.51 |
26.25 |
0.39 |
0.56 |
| 6 |
A' |
1254 |
1174 |
7.69 |
4.16 |
0.74 |
0.85 |
| 7 |
A' |
947 |
887 |
5.70 |
0.97 |
0.02 |
0.04 |
| 8 |
A' |
607 |
569 |
2.54 |
1.53 |
0.38 |
0.55 |
| 9 |
A' |
240 |
224 |
6.07 |
6.94 |
0.55 |
0.71 |
| 10 |
A" |
1101 |
1032 |
19.38 |
0.22 |
0.75 |
0.86 |
| 11 |
A" |
783 |
733 |
0.53 |
7.42 |
0.75 |
0.86 |
| 12 |
A" |
348 |
326 |
9.81 |
0.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8597.5 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8051.6 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.