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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: MP2/6-31G

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 MP2/6-31G
 hartrees
Energy at 0K-379.229237
Energy at 298.15K-379.229555
Nuclear repulsion energy35.412732
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 MP2/6-31G
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 3363 3218 8.21      
2 Σ 1123 1074 0.76      
3 Π 594 569 100.97      
3 Π 594 569 100.97      

Unscaled Zero Point Vibrational Energy (zpe) 2837.2 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2714.6 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 MP2/6-31G
B
0.61394

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.051
H2 0.000 0.000 -2.130
P3 0.000 0.000 0.562

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07931.6132
H21.07932.6925
P31.61322.6925

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