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 |
A' |
3303 |
3120 |
0.02 |
|
|
|
| 2 |
A' |
3198 |
3020 |
0.44 |
|
|
|
| 3 |
A' |
2459 |
2323 |
68.39 |
|
|
|
| 4 |
A' |
1461 |
1380 |
0.81 |
|
|
|
| 5 |
A' |
1045 |
987 |
27.14 |
|
|
|
| 6 |
A' |
1004 |
948 |
2.20 |
|
|
|
| 7 |
A' |
745 |
704 |
0.50 |
|
|
|
| 8 |
A" |
923 |
872 |
23.17 |
|
|
|
| 9 |
A" |
868 |
820 |
40.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7503.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7086.8 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.