Vibrational Frequencies calculated at MP4=FULL/3-21G
| 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' |
3219 |
3151 |
|
|
|
|
| 2 |
A' |
3196 |
3128 |
|
|
|
|
| 3 |
A' |
3128 |
3062 |
|
|
|
|
| 4 |
A' |
1635 |
1600 |
|
|
|
|
| 5 |
A' |
1471 |
1440 |
|
|
|
|
| 6 |
A' |
1317 |
1289 |
|
|
|
|
| 7 |
A' |
1067 |
1044 |
|
|
|
|
| 8 |
A' |
532 |
521 |
|
|
|
|
| 9 |
A' |
314 |
307 |
|
|
|
|
| 10 |
A" |
1012 |
991 |
|
|
|
|
| 11 |
A" |
971 |
950 |
|
|
|
|
| 12 |
A" |
572 |
560 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9216.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 9021.1 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.