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 |
1941 |
1834 |
357.23 |
|
|
|
| 2 |
A1 |
1115 |
1053 |
119.37 |
|
|
|
| 3 |
A1 |
864 |
816 |
153.89 |
|
|
|
| 4 |
A1 |
738 |
697 |
81.35 |
|
|
|
| 5 |
B1 |
793 |
749 |
28.19 |
|
|
|
| 6 |
B1 |
299 |
283 |
75.01 |
|
|
|
| 7 |
B2 |
1225 |
1157 |
362.51 |
|
|
|
| 8 |
B2 |
741 |
699 |
81.11 |
|
|
|
| 9 |
B2 |
577 |
545 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4146.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3916.3 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.