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All results from a given calculation for PH3 (Phosphine)

using model chemistry: MP4/aug-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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-342.694624
Energy at 298.15K-342.697613
HF Energy-342.487728
Nuclear repulsion energy17.558105
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 MP4/aug-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 2419 2354        
2 A1 1008 981        
3 E 2429 2364        
3 E 2429 2364        
4 E 1143 1112        
4 E 1143 1112        

Unscaled Zero Point Vibrational Energy (zpe) 5285.1 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 5143.5 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 MP4/aug-cc-pVTZ
ABC
4.46598 4.46598 3.92216

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.128
H2 0.000 1.192 -0.640
H3 1.033 -0.596 -0.640
H4 -1.033 -0.596 -0.640

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41841.41841.4184
H21.41842.06512.0651
H31.41842.06512.0651
H41.41842.06512.0651

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.437 H2 P1 H4 93.437
H3 P1 H4 93.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability