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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-377.346039
Energy at 298.15K-377.346442
HF Energy-377.166462
Nuclear repulsion energy35.480764
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 MP2/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3373 3220 10.56      
2 Σ 1134 1083 0.15      
3 Π 669 639 106.91      
3 Π 669 639 106.91      

Unscaled Zero Point Vibrational Energy (zpe) 2922.9 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2789.9 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 MP2/3-21G
B
0.61615

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.050
H2 0.000 0.000 -2.123
P3 0.000 0.000 0.561

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07341.6108
H21.07342.6843
P31.61082.6843

picture of Phosphaethyne state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 P3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.634     -0.267
2 H 0.233     0.223
3 P 0.401     0.044


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 -0.855 0.855
CHELPG        
AIM        
ESP 0.000 0.000 -0.807 0.807


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.983 0.000 0.000
y 0.000 -19.983 0.000
z 0.000 0.000 -16.749
Traceless
 xyz
x -1.617 0.000 0.000
y 0.000 -1.617 0.000
z 0.000 0.000 3.234
Polar
3z2-r26.469
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 2.166 0.000 0.000
y 0.000 2.166 0.000
z 0.000 0.000 5.579


<r2> (average value of r2) Å2
<r2> 27.699
(<r2>)1/2 5.263