return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-1363.334912
Energy at 298.15K-1363.337509
HF Energy-1362.899077
Nuclear repulsion energy325.042344
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 633 593 0.00      
2 E 365 342 0.00      
2 E 365 342 0.00      
3 T2 475 445 0.99      
3 T2 475 445 0.99      
3 T2 475 445 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 1394.2 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1305.7 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
0.11267 0.11267 0.11267

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 0.777 0.777 0.777
P2 -0.777 -0.777 0.777
P3 -0.777 0.777 -0.777
P4 0.777 -0.777 -0.777

Atom - Atom Distances (Å)
  P1 P2 P3 P4
P12.19782.19782.1978
P22.19782.19782.1978
P32.19782.19782.1978
P42.19782.19782.1978

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