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

using model chemistry: MP3/cc-pV(D+d)Z

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 MP3/cc-pV(D+d)Z
 hartrees
Energy at 0K-681.715052
Energy at 298.15K 
HF Energy-681.471434
Nuclear repulsion energy62.608438
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 MP3/cc-pV(D+d)Z
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 833 833 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 416.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 416.3 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 MP3/cc-pV(D+d)Z
B
0.30098

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(D+d)Z

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.951
P2 0.000 0.000 -0.951

Atom - Atom Distances (Å)
  P1 P2
P11.9017
P21.9017

picture of Phosphorus diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability