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All results from a given calculation for P4 (Phosphorus tetramer)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-1363.357080
Energy at 298.15K 
HF Energy-1362.898872
Nuclear repulsion energy324.623124
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.11238 0.11238 0.11238

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.780 0.780 0.780
P2 -0.780 -0.780 0.780
P3 -0.780 0.780 -0.780
P4 0.780 -0.780 -0.780

Atom - Atom Distances (Å)
  P1 P2 P3 P4
P12.20702.20702.2070
P22.20702.20702.2070
P32.20702.20702.2070
P42.20702.20702.2070

picture of Phosphorus tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 P2 P3 60.000 P1 P2 P4 60.000
P1 P3 P2 60.000 P1 P3 P4 60.000
P1 P4 P2 60.000 P1 P4 P3 60.000
P2 P1 P3 60.000 P2 P1 P4 60.000
P2 P3 P4 60.000 P2 P4 P3 60.000
P3 P1 P4 60.000 P3 P2 P4 60.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability