Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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 |
2986 |
2815 |
66.59 |
153.38 |
0.11 |
0.20 |
2 |
A1 |
1778 |
1676 |
70.04 |
7.48 |
0.15 |
0.25 |
3 |
A1 |
1553 |
1464 |
10.09 |
11.03 |
0.38 |
0.55 |
4 |
B1 |
1205 |
1136 |
6.71 |
0.18 |
0.75 |
0.86 |
5 |
B2 |
3061 |
2886 |
89.33 |
90.12 |
0.75 |
0.86 |
6 |
B2 |
1279 |
1206 |
9.55 |
1.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5930.7 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5590.9 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.