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All results from a given calculation for PH3 (Phosphine)

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 C3V 1A1
Energy calculated at QCISD(T)/6-31G**
 hartrees
Energy at 0K-342.607950
Energy at 298.15K-342.610947
HF Energy-342.453996
Nuclear repulsion energy17.629877
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 A1 2462 2307        
2 A1 1065 998        
3 E 2476 2321        
3 E 2476 2321        
4 E 1156 1084        
4 E 1156 1084        

Unscaled Zero Point Vibrational Energy (zpe) 5395.1 cm-1
Scaled (by 0.9373) Zero Point Vibrational Energy (zpe) 5056.9 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**
ABC
4.53300 4.53300 3.90525

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.125
H2 0.000 1.195 -0.627
H3 1.035 -0.597 -0.627
H4 -1.035 -0.597 -0.627

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41221.41221.4122
H21.41222.06962.0696
H31.41222.06962.0696
H41.41222.06962.0696

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 94.237 H2 P1 H4 94.237
H3 P1 H4 94.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability