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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-379.374383
Energy at 298.15K-379.374815
HF Energy-379.107844
Nuclear repulsion energy36.478280
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/6-31+G**
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 3422 3214 13.17      
2 Σ 1253 1176 0.10      
3 Π 688 646 88.29      
3 Π 688 646 88.29      

Unscaled Zero Point Vibrational Energy (zpe) 3025.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2841.6 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=FULL/6-31+G**
B
0.65233

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.016
H2 0.000 0.000 -2.087
P3 0.000 0.000 0.546

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07101.5616
H21.07102.6326
P31.56162.6326

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