return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-341.355881
Energy at 298.15K-341.356230
HF Energy-341.264640
Nuclear repulsion energy5.513719
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(T)/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 2331 2236        

Unscaled Zero Point Vibrational Energy (zpe) 1165.6 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1118.2 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(T)/6-31G*
B
8.33551

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.349
P2 0.000 0.000 0.090

Atom - Atom Distances (Å)
  H1 P2
H11.4394
P21.4394

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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-341.305636
Energy at 298.15K-341.305986
Nuclear repulsion energy5.519490
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(T)/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 2354 2258        

Unscaled Zero Point Vibrational Energy (zpe) 1176.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1129.0 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 QCISD(T)/6-31G*
B
8.35298

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.348
P2 0.000 0.000 0.090

Atom - Atom Distances (Å)
  H1 P2
H11.4379
P21.4379

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability