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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-377.272199
Energy at 298.15K-377.272784
Nuclear repulsion energy37.567216
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 HF/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 3563 3216 12.94      
2 Σ 1488 1343 6.93      
3 Π 890 804 108.01      
3 Π 890 804 108.01      

Unscaled Zero Point Vibrational Energy (zpe) 3415.5 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3082.8 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 HF/3-21G*
B
0.69253

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.983
H2 0.000 0.000 -2.042
P3 0.000 0.000 0.529

Atom - Atom Distances (Å)
  C1 H2 P3
C11.05921.5127
H21.05922.5720
P31.51272.5720

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 HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.508 -0.373    
2 H 0.297 0.258    
3 P 0.211 0.115    


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 -0.525 0.525
CHELPG 0.000 0.000 -0.472 0.472
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.783 0.000 0.000
y 0.000 -19.783 0.000
z 0.000 0.000 -15.890
Traceless
 xyz
x -1.947 0.000 0.000
y 0.000 -1.947 0.000
z 0.000 0.000 3.893
Polar
3z2-r27.786
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 2.247 0.000 0.000
y 0.000 2.247 0.000
z 0.000 0.000 5.949


<r2> (average value of r2) Å2
<r2> 25.723
(<r2>)1/2 5.072