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 |
3160 |
2979 |
64.69 |
271.05 |
0.10 |
0.19 |
2 |
A1 |
1739 |
1640 |
1.98 |
19.37 |
0.32 |
0.49 |
3 |
A1 |
1665 |
1570 |
34.45 |
9.16 |
0.62 |
0.76 |
4 |
B1 |
1072 |
1011 |
106.19 |
1.43 |
0.75 |
0.86 |
5 |
B2 |
3199 |
3016 |
30.42 |
309.32 |
0.75 |
0.86 |
6 |
B2 |
1347 |
1270 |
5.15 |
2.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6091.0 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5742.0 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.