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' |
815 |
770 |
0.00 |
9.63 |
0.00 |
0.00 |
| 2 |
A1' |
670 |
633 |
0.00 |
1.26 |
0.74 |
0.85 |
| 3 |
A2" |
1019 |
963 |
347.37 |
0.00 |
0.00 |
0.00 |
| 4 |
A2" |
568 |
537 |
48.37 |
0.00 |
0.00 |
0.00 |
| 5 |
E' |
1038 |
980 |
238.24 |
0.48 |
0.75 |
0.86 |
| 5 |
E' |
1038 |
980 |
238.24 |
0.48 |
0.75 |
0.86 |
| 6 |
E' |
534 |
504 |
36.10 |
0.46 |
0.75 |
0.86 |
| 6 |
E' |
534 |
504 |
36.10 |
0.46 |
0.75 |
0.86 |
| 7 |
E' |
170 |
161 |
0.23 |
0.21 |
0.75 |
0.86 |
| 7 |
E' |
170 |
161 |
0.23 |
0.21 |
0.75 |
0.86 |
| 8 |
E" |
505 |
477 |
0.00 |
0.78 |
0.75 |
0.86 |
| 8 |
E" |
505 |
477 |
0.00 |
0.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3782.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3572.7 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.