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 |
3178 |
3001 |
0.74 |
|
|
|
| 2 |
A1 |
1473 |
1391 |
0.00 |
|
|
|
| 3 |
A1 |
625 |
590 |
3.11 |
|
|
|
| 4 |
A1 |
184 |
173 |
0.10 |
|
|
|
| 5 |
A2 |
1154 |
1090 |
0.00 |
|
|
|
| 6 |
B1 |
3261 |
3080 |
2.32 |
|
|
|
| 7 |
B1 |
843 |
796 |
3.73 |
|
|
|
| 8 |
B2 |
1249 |
1180 |
48.94 |
|
|
|
| 9 |
B2 |
722 |
682 |
59.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6343.5 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5991.4 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.