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

using model chemistry: CID/3-21G

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 CID/3-21G
 hartrees
Energy at 0K-339.594945
Energy at 298.15K-339.595294
HF Energy-339.552674
Nuclear repulsion energy5.408304
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 CID/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 Σ 2110 1966 155.91      

Unscaled Zero Point Vibrational Energy (zpe) 1055.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 982.8 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 CID/3-21G
B
8.01779

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.376
P2 0.000 0.000 0.092

Atom - Atom Distances (Å)
  H1 P2
H11.4677
P21.4677

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 CID/3-21G
 hartrees
Energy at 0K-339.536578
Energy at 298.15K-339.536927
Nuclear repulsion energy5.409274
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 CID/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 Σ 2116 1972 146.11      

Unscaled Zero Point Vibrational Energy (zpe) 1058.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 985.8 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 CID/3-21G
B
8.02067

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.376
P2 0.000 0.000 0.092

Atom - Atom Distances (Å)
  H1 P2
H11.4674
P21.4674

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