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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-379.508091
Energy at 298.15K-379.508549
HF Energy-379.149327
Nuclear repulsion energy36.642314
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=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3391 3219 16.67      
2 Σ 1260 1196 0.12      
3 Π 712 676 70.43      
4 Π 712 676 70.43      

Unscaled Zero Point Vibrational Energy (zpe) 3036.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2883.2 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 MP2=FULL/cc-pVTZ
B
0.65821

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.008
H2 0.000 0.000 -2.073
P3 0.000 0.000 0.541

Atom - Atom Distances (Å)
  C1 H2 P3
C11.06531.5491
H21.06532.6144
P31.54912.6144

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
Charges, Dipole, Quadrupole and Polarizability