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 |
A1 |
3137 |
2981 |
48.39 |
95.14 |
0.11 |
0.20 |
2 |
A1 |
1588 |
1509 |
2.49 |
6.73 |
0.75 |
0.86 |
3 |
A1 |
1145 |
1088 |
109.91 |
3.77 |
0.25 |
0.40 |
4 |
A1 |
537 |
510 |
5.58 |
1.95 |
0.71 |
0.83 |
5 |
A2 |
1321 |
1256 |
0.00 |
11.43 |
0.75 |
0.86 |
6 |
B1 |
3223 |
3063 |
51.89 |
42.55 |
0.75 |
0.86 |
7 |
B1 |
1219 |
1158 |
24.32 |
1.94 |
0.75 |
0.86 |
8 |
B2 |
1527 |
1451 |
38.78 |
4.99 |
0.75 |
0.86 |
9 |
B2 |
1144 |
1087 |
235.23 |
3.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7419.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7051.1 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.