Vibrational Frequencies calculated at MP2=FULL/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 |
3019 |
8.72 |
|
|
|
| 2 |
A1 |
2861 |
2718 |
27.47 |
|
|
|
| 3 |
A1 |
1516 |
1440 |
44.51 |
|
|
|
| 4 |
A1 |
1347 |
1279 |
0.46 |
|
|
|
| 5 |
B1 |
807 |
767 |
114.11 |
|
|
|
| 6 |
B1 |
581 |
552 |
0.14 |
|
|
|
| 7 |
B2 |
3255 |
3092 |
0.01 |
|
|
|
| 8 |
B2 |
957 |
910 |
58.69 |
|
|
|
| 9 |
B2 |
478 |
455 |
2.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7489.3 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7115.5 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.