Vibrational Frequencies calculated at MP4/TZVP
| 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' |
3253 |
3132 |
|
|
|
|
| 2 |
A' |
3153 |
3036 |
|
|
|
|
| 3 |
A' |
2396 |
2308 |
|
|
|
|
| 4 |
A' |
1476 |
1421 |
|
|
|
|
| 5 |
A' |
1044 |
1005 |
|
|
|
|
| 6 |
A' |
961 |
925 |
|
|
|
|
| 7 |
A' |
753 |
725 |
|
|
|
|
| 8 |
A" |
899 |
866 |
|
|
|
|
| 9 |
A" |
837 |
806 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7386.1 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7112.1 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.