Vibrational Frequencies calculated at MP2=FULL/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 |
3164 |
2997 |
65.24 |
298.28 |
0.15 |
0.27 |
2 |
A1 |
1817 |
1720 |
1.58 |
30.04 |
0.24 |
0.38 |
3 |
A1 |
1666 |
1578 |
39.87 |
14.41 |
0.54 |
0.70 |
4 |
B1 |
1085 |
1027 |
118.01 |
2.09 |
0.75 |
0.86 |
5 |
B2 |
3184 |
3016 |
84.48 |
286.38 |
0.75 |
0.86 |
6 |
B2 |
1381 |
1308 |
6.75 |
12.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6148.1 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5822.9 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.