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All results from a given calculation for P2 (Phosphorus diatomic)

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 D*H 1Σg
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-681.642201
Energy at 298.15K-681.642843
HF Energy-681.420188
Nuclear repulsion energy61.552524
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 Σg 715 670 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 357.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 334.9 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 MP2/6-31G**
B
0.29091

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.967
P2 0.000 0.000 -0.967

Atom - Atom Distances (Å)
  P1 P2
P11.9344
P21.9344

picture of Phosphorus diatomic state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability