Vibrational Frequencies calculated at MP2/6-31G
| 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 |
3177 |
3039 |
8.63 |
|
|
|
| 2 |
A1 |
2860 |
2736 |
27.59 |
|
|
|
| 3 |
A1 |
1516 |
1450 |
44.43 |
|
|
|
| 4 |
A1 |
1347 |
1288 |
0.44 |
|
|
|
| 5 |
B1 |
807 |
772 |
114.05 |
|
|
|
| 6 |
B1 |
581 |
556 |
0.13 |
|
|
|
| 7 |
B2 |
3254 |
3114 |
0.02 |
|
|
|
| 8 |
B2 |
957 |
916 |
58.68 |
|
|
|
| 9 |
B2 |
479 |
458 |
2.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7488.8 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 7165.3 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.