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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-379.355694
Energy at 298.15K-379.356147
HF Energy-379.103960
Nuclear repulsion energy36.799275
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 CCD/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 3398 3217 9.86      
2 Σ 1341 1269 0.23      
3 Π 710 672 72.85      
4 Π 710 672 72.85      

Unscaled Zero Point Vibrational Energy (zpe) 3079.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2914.8 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 CCD/6-31G*
B
0.66435

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.003
H2 0.000 0.000 -2.080
P3 0.000 0.000 0.540

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07681.5435
H21.07682.6203
P31.54352.6203

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