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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: QCISD(T)/6-311G*

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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-379.413948
Energy at 298.15K-379.414345
HF Energy-379.133090
Nuclear repulsion energy36.554324
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 QCISD(T)/6-311G*
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 3325 3201        
2 Σ 1286 1238        
3 Π 650 626        
3 Π 650 626        

Unscaled Zero Point Vibrational Energy (zpe) 2955.1 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 2845.2 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 QCISD(T)/6-311G*
B
0.65553

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.012
H2 0.000 0.000 -2.091
P3 0.000 0.000 0.544

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07931.5562
H21.07932.6355
P31.55622.6355

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