Vibrational Frequencies calculated at MP2=FULL/6-311G**
| 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' |
3242 |
3076 |
19.55 |
|
|
|
| 2 |
A' |
2399 |
2275 |
237.64 |
|
|
|
| 3 |
A' |
1439 |
1365 |
19.61 |
|
|
|
| 4 |
A' |
1160 |
1100 |
5.33 |
|
|
|
| 5 |
A' |
561 |
532 |
4.48 |
|
|
|
| 6 |
A' |
259 |
246 |
181.25 |
|
|
|
| 7 |
A" |
3381 |
3207 |
3.45 |
|
|
|
| 8 |
A" |
1128 |
1070 |
1.14 |
|
|
|
| 9 |
A" |
445 |
422 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7006.4 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6646.3 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.