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 |
2358 |
2227 |
58.77 |
125.62 |
0.09 |
0.17 |
2 |
A1 |
1025 |
968 |
143.10 |
9.21 |
0.66 |
0.79 |
3 |
A1 |
881 |
832 |
51.71 |
5.05 |
0.12 |
0.21 |
4 |
A1 |
327 |
309 |
16.67 |
0.49 |
0.73 |
0.84 |
5 |
A2 |
755 |
713 |
0.00 |
8.09 |
0.75 |
0.86 |
6 |
B1 |
2363 |
2232 |
146.63 |
29.26 |
0.75 |
0.86 |
7 |
B1 |
730 |
689 |
136.75 |
3.37 |
0.75 |
0.86 |
8 |
B2 |
1024 |
967 |
298.56 |
0.28 |
0.75 |
0.86 |
9 |
B2 |
926 |
874 |
0.35 |
4.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5193.9 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4905.6 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.