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All results from a given calculation for PH (phosphorus monohydride)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
2 1 yes C*V 1Δ

State 1 (3Σ-)

Jump to S2C1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-341.392900
Energy at 298.15K-341.393249
HF Energy-341.271214
Nuclear repulsion energy5.570543
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2395 2269 65.97      

Unscaled Zero Point Vibrational Energy (zpe) 1197.5 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1134.5 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/6-31G(2df,p)
B
8.50604

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.336
P2 0.000 0.000 0.089

Atom - Atom Distances (Å)
  H1 P2
H11.4249
P21.4249

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

State 2 (1Δ)

Jump to S1C1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-341.344117
Energy at 298.15K-341.344466
Nuclear repulsion energy5.578868
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2416 2289 63.87      

Unscaled Zero Point Vibrational Energy (zpe) 1207.8 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1144.3 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 QCISD/6-31G(2df,p)
B
8.53149

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.334
P2 0.000 0.000 0.089

Atom - Atom Distances (Å)
  H1 P2
H11.4228
P21.4228

picture of phosphorus monohydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability