Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
3376 |
3001 |
1.23 |
|
|
|
| 2 |
A1 |
1672 |
1486 |
0.62 |
|
|
|
| 3 |
A1 |
675 |
600 |
6.41 |
|
|
|
| 4 |
A1 |
194 |
173 |
0.59 |
|
|
|
| 5 |
A2 |
1293 |
1150 |
0.00 |
|
|
|
| 6 |
B1 |
3494 |
3106 |
0.84 |
|
|
|
| 7 |
B1 |
901 |
801 |
0.03 |
|
|
|
| 8 |
B2 |
1396 |
1241 |
62.41 |
|
|
|
| 9 |
B2 |
844 |
750 |
37.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6922.3 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6153.2 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.