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(TQ)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at QCISD(TQ)/6-31+G**
 hartrees
Energy at 0K-341.366605
Energy at 298.15K-341.366954
HF Energy-341.267843
Nuclear repulsion energy5.570363
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(TQ)/6-31+G**
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 2381 2381        

Unscaled Zero Point Vibrational Energy (zpe) 1190.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1190.3 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(TQ)/6-31+G**
B
8.50333

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

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
H11.4252
P21.4252

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