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

using model chemistry: BLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-1365.520607
Energy at 298.15K-1365.523026
Nuclear repulsion energy318.547041
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 BLYP/cc-pVTZ
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 568 566 0.00      
2 E 346 345 0.00      
2 E 346 345 0.00      
3 T2 430 429 0.48      
3 T2 430 429 0.48      
3 T2 430 429 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 1274.4 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 1270.6 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 BLYP/cc-pVTZ
ABC
0.10821 0.10821 0.10821

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.793 0.793 0.793
P2 -0.793 -0.793 0.793
P3 -0.793 0.793 -0.793
P4 0.793 -0.793 -0.793

Atom - Atom Distances (Å)
  P1 P2 P3 P4
P12.24262.24262.2426
P22.24262.24262.2426
P32.24262.24262.2426
P42.24262.24262.2426

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 BLYP/cc-pVTZ 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 -51.273 0.000 0.000
y 0.000 -51.273 0.000
z 0.000 0.000 -51.273
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 145.187
(<r2>)1/2 12.049