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: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-342.686032
Energy at 298.15K-342.689026
HF Energy-342.487441
Nuclear repulsion energy17.577463
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/cc-pVTZ
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 2429 2321 29.08      
2 A1 1030 984 20.10      
3 E 2436 2327 65.46      
3 E 2436 2327 65.46      
4 E 1153 1102 12.42      
4 E 1153 1102 12.42      

Unscaled Zero Point Vibrational Energy (zpe) 5318.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5081.5 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 QCISD/cc-pVTZ
ABC
4.48761 4.48761 3.91184

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.126
H2 0.000 1.196 -0.631
H3 1.036 -0.598 -0.631
H4 -1.036 -0.598 -0.631

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41571.41571.4157
H21.41572.07212.0721
H31.41572.07212.0721
H41.41572.07212.0721

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.078 H2 P1 H4 94.078
H3 P1 H4 94.078
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability