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 |
3903 |
3709 |
47.05 |
58.47 |
0.29 |
0.45 |
2 |
A |
3199 |
3040 |
41.83 |
61.05 |
0.51 |
0.67 |
3 |
A |
3094 |
2940 |
69.20 |
97.61 |
0.13 |
0.23 |
4 |
A |
1564 |
1486 |
4.47 |
6.96 |
0.75 |
0.86 |
5 |
A |
1504 |
1429 |
46.93 |
5.25 |
0.75 |
0.86 |
6 |
A |
1430 |
1359 |
13.68 |
5.89 |
0.74 |
0.85 |
7 |
A |
1302 |
1238 |
7.03 |
6.38 |
0.72 |
0.84 |
8 |
A |
1175 |
1116 |
153.10 |
3.41 |
0.28 |
0.44 |
9 |
A |
1107 |
1052 |
113.27 |
1.79 |
0.42 |
0.59 |
10 |
A |
1055 |
1003 |
110.82 |
3.15 |
0.50 |
0.67 |
11 |
A |
559 |
531 |
43.60 |
1.88 |
0.61 |
0.76 |
12 |
A |
406 |
386 |
115.94 |
4.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10149.3 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 9643.9 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.