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

using model chemistry: QCISD/cc-pV(T+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 QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-681.789829
Energy at 298.15K-681.790508
Nuclear repulsion energy62.813673
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 QCISD/cc-pV(T+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 806 769 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 403.0 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 384.7 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 QCISD/cc-pV(T+d)Z
B
0.30295

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.948
P2 0.000 0.000 -0.948

Atom - Atom Distances (Å)
  P1 P2
P11.8955
P21.8955

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