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 PH3 (Phosphine)

using model chemistry: CISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/cc-pVDZ
 hartrees
Energy at 0K-342.625781
Energy at 298.15K-342.628780
HF Energy-342.470438
Nuclear repulsion energy17.459363
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 CISD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2456 2264 36.70      
2 A1 1050 968 23.33      
3 E 2465 2272 85.27      
3 E 2465 2272 85.27      
4 E 1164 1073 13.35      
4 E 1164 1073 13.35      

Unscaled Zero Point Vibrational Energy (zpe) 5382.3 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4961.4 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 CISD/cc-pVDZ
ABC
4.42818 4.42818 3.85837

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.128
H2 0.000 1.202 -0.640
H3 1.041 -0.601 -0.640
H4 -1.041 -0.601 -0.640

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.42621.42621.4262
H21.42622.08212.0821
H31.42622.08212.0821
H41.42622.08212.0821

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.765 H2 P1 H4 93.765
H3 P1 H4 93.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability