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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1362.982205
Energy at 298.15K-1362.983988
Nuclear repulsion energy289.188349
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 438 419 0.00      
2 E 257 246 0.00      
2 E 257 246 0.00      
3 T2 330 316 0.18      
3 T2 330 316 0.18      
3 T2 330 316 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 971.0 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 929.0 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.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G
ABC
0.08919 0.08919 0.08919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.873 0.873 0.873
P2 -0.873 -0.873 0.873
P3 -0.873 0.873 -0.873
P4 0.873 -0.873 -0.873

Atom - Atom Distances (Å)
  P1 P2 P3 P4
P12.47032.47032.4703
P22.47032.47032.4703
P32.47032.47032.4703
P42.47032.47032.4703

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability