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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-379.393161
Energy at 298.15K-379.393593
HF Energy-379.135344
Nuclear repulsion energy36.523352
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 MP2/6-311G**
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 3371 3203 16.56      
2 Σ 1260 1197 0.02      
3 Π 685 651 80.26      
3 Π 685 651 80.26      

Unscaled Zero Point Vibrational Energy (zpe) 3000.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2850.9 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 MP2/6-311G**
B
0.65415

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.014
H2 0.000 0.000 -2.090
P3 0.000 0.000 0.545

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07581.5585
H21.07582.6343
P31.55852.6343

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