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

using model chemistry: G2

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 G2
 hartrees
Energy at 0K-341.428438
Energy at 298.15K-341.425134
HF Energy-341.264988
Nuclear repulsion energy5.627433
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 HF/6-31G*
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 2557 2409 163.45      

Unscaled Zero Point Vibrational Energy (zpe) 1278.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1204.5 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 MP2=FULL/6-31G*
B
8.49311

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.337
P2 0.000 0.000 0.089

Atom - Atom Distances (Å)
  H1 P2
H11.4260
P21.4260

picture of phosphorus monohydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

State 2 (1Δ)

Jump to S1C1
Energy calculated at G2
 hartrees
Energy at 0K-341.389521
Energy at 298.15K-341.386216
Nuclear repulsion energy5.627150
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 HF/6-31G*
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 2569 2420 155.27      

Unscaled Zero Point Vibrational Energy (zpe) 1284.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1210.1 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 MP2=FULL/6-31G*
B
8.51370

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.335
P2 0.000 0.000 0.089

Atom - Atom Distances (Å)
  H1 P2
H11.4243
P21.4243

picture of phosphorus monohydride state 2 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability