Vibrational Frequencies calculated at MP2/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 |
A' |
3373 |
2941 |
0.94 |
|
|
|
| 2 |
A' |
1424 |
1242 |
52.85 |
|
|
|
| 3 |
A' |
1260 |
1098 |
57.56 |
|
|
|
| 4 |
A' |
770 |
671 |
38.87 |
|
|
|
| 5 |
A' |
459 |
401 |
8.83 |
|
|
|
| 6 |
A' |
265 |
231 |
3.08 |
|
|
|
| 7 |
A" |
1328 |
1158 |
67.42 |
|
|
|
| 8 |
A" |
910 |
794 |
128.59 |
|
|
|
| 9 |
A" |
360 |
314 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5074.4 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 4424.4 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.