Vibrational Frequencies calculated at MP4/Def2TZVPP
| 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' |
3215 |
3215 |
|
|
|
|
| 2 |
A' |
3088 |
3088 |
|
|
|
|
| 3 |
A' |
2136 |
2136 |
|
|
|
|
| 4 |
A' |
1644 |
1644 |
|
|
|
|
| 5 |
A' |
1490 |
1490 |
|
|
|
|
| 6 |
A' |
1224 |
1224 |
|
|
|
|
| 7 |
A' |
923 |
923 |
|
|
|
|
| 8 |
A' |
614 |
614 |
|
|
|
|
| 9 |
A' |
244 |
244 |
|
|
|
|
| 10 |
A" |
1075 |
1075 |
|
|
|
|
| 11 |
A" |
766 |
766 |
|
|
|
|
| 12 |
A" |
354 |
354 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8386.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8386.3 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.