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

using model chemistry: MP4/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 MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-681.812780
Energy at 298.15K-681.813431
HF Energy-681.490366
Nuclear repulsion energy61.938795
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 MP4/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 730 730        

Unscaled Zero Point Vibrational Energy (zpe) 365.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 365.0 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 MP4/cc-pV(T+d)Z
B
0.29461

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.961
P2 0.000 0.000 -0.961

Atom - Atom Distances (Å)
  P1 P2
P11.9222
P21.9222

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