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 |
A1 |
1161 |
1097 |
275.72 |
1.24 |
0.73 |
0.85 |
2 |
A1 |
684 |
646 |
14.51 |
6.09 |
0.00 |
0.01 |
3 |
A1 |
468 |
442 |
0.17 |
6.10 |
0.17 |
0.30 |
4 |
A1 |
266 |
251 |
0.00 |
2.11 |
0.64 |
0.78 |
5 |
A2 |
328 |
309 |
0.00 |
1.16 |
0.75 |
0.86 |
6 |
B1 |
927 |
876 |
400.42 |
2.13 |
0.75 |
0.86 |
7 |
B1 |
447 |
423 |
0.00 |
2.84 |
0.75 |
0.86 |
8 |
B2 |
1248 |
1178 |
187.57 |
0.42 |
0.75 |
0.86 |
9 |
B2 |
443 |
419 |
0.66 |
1.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2985.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2819.7 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.