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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-1359.011400
Energy at 298.15K-1359.014140
Nuclear repulsion energy329.329744
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 B1B95/3-21G*
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 634 606 0.00      
2 E 403 385 0.00      
2 E 403 385 0.00      
3 T2 503 480 0.72      
3 T2 503 480 0.72      
3 T2 503 480 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 1474.5 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 1408.0 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 B1B95/3-21G*
ABC
0.11566 0.11566 0.11566

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.767 0.767 0.767
P2 -0.767 -0.767 0.767
P3 -0.767 0.767 -0.767
P4 0.767 -0.767 -0.767

Atom - Atom Distances (Å)
  P1 P2 P3 P4
P12.16922.16922.1692
P22.16922.16922.1692
P32.16922.16922.1692
P42.16922.16922.1692

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
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.000      
2 P 0.000      
3 P 0.000      
4 P 0.000      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.773 0.000 0.000
y 0.000 -51.773 0.000
z 0.000 0.000 -51.773
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.118 0.000 0.000
y 0.000 11.118 0.000
z 0.000 0.000 11.118


<r2> (average value of r2) Å2
<r2> 138.211
(<r2>)1/2 11.756