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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: CCSD(T)/6-31G**

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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-379.381212
Energy at 298.15K-379.381628
HF Energy-379.105047
Nuclear repulsion energy36.558093
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 CCSD(T)/6-31G**
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 3408 3232        
2 Σ 1286 1220        
3 Π 670 636        
3 Π 670 636        

Unscaled Zero Point Vibrational Energy (zpe) 3017.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2861.9 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 CCSD(T)/6-31G**
B
0.65544

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.013
H2 0.000 0.000 -2.085
P3 0.000 0.000 0.544

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07221.5573
H21.07222.6295
P31.55732.6295

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