Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3508 |
3313 |
8.11 |
80.04 |
0.09 |
0.17 |
2 |
A' |
1626 |
1536 |
23.61 |
6.78 |
0.52 |
0.68 |
3 |
A' |
1113 |
1051 |
68.74 |
2.17 |
0.75 |
0.86 |
4 |
A' |
731 |
691 |
2.95 |
16.05 |
0.19 |
0.32 |
5 |
A" |
3616 |
3415 |
17.73 |
43.77 |
0.75 |
0.86 |
6 |
A" |
1221 |
1153 |
0.00 |
3.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5907.2 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5579.4 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.