Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3273 |
3072 |
5.43 |
|
|
|
| 2 |
A1 |
1850 |
1736 |
228.09 |
|
|
|
| 3 |
A1 |
1451 |
1362 |
2.26 |
|
|
|
| 4 |
A1 |
962 |
903 |
72.55 |
|
|
|
| 5 |
A1 |
547 |
514 |
5.56 |
|
|
|
| 6 |
A2 |
744 |
699 |
0.00 |
|
|
|
| 7 |
B1 |
813 |
763 |
81.76 |
|
|
|
| 8 |
B1 |
618 |
580 |
6.00 |
|
|
|
| 9 |
B2 |
3375 |
3168 |
0.07 |
|
|
|
| 10 |
B2 |
1401 |
1315 |
218.69 |
|
|
|
| 11 |
B2 |
994 |
933 |
12.12 |
|
|
|
| 12 |
B2 |
440 |
413 |
1.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8234.1 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7728.5 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.