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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-678.126801
Energy at 298.15K-678.127403
HF Energy-677.973123
Nuclear repulsion energy59.166753
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/3-21G
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 631 611 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 315.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 305.6 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/3-21G
B
0.26879

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.006
P2 0.000 0.000 -1.006

Atom - Atom Distances (Å)
  P1 P2
P12.0124
P22.0124

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability