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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-12.608413
Energy at 298.15K-12.608846
HF Energy-12.357998
Nuclear repulsion energy9.661651
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/CEP-121G*
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 3334 3176 11.64      
2 Σ 1210 1153 0.08      
3 Π 695 662 82.52      
3 Π 695 662 82.52      

Unscaled Zero Point Vibrational Energy (zpe) 2966.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2826.3 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/CEP-121G*
B
0.63907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.681
H2 0.000 0.000 -1.761
P3 0.000 0.000 0.897

Atom - Atom Distances (Å)
  C1 H2 P3
C11.08051.5779
H21.08052.6584
P31.57792.6584

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