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All results from a given calculation for PH3 (Phosphine)

using model chemistry: MP4/aug-cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-342.697264
Energy at 298.15K-342.700290
HF Energy-342.490439
Nuclear repulsion energy17.593130
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-pV(T+d)Z
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 2422 2422        
2 A1 1011 1011        
3 E 2430 2430        
3 E 2430 2430        
4 E 1146 1146        
4 E 1146 1146        

Unscaled Zero Point Vibrational Energy (zpe) 5292.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5292.8 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-pV(T+d)Z
ABC
4.48342 4.48342 3.93846

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.128
H2 0.000 1.190 -0.639
H3 1.030 -0.595 -0.639
H4 -1.030 -0.595 -0.639

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41551.41551.4155
H21.41552.06082.0608
H31.41552.06082.0608
H41.41552.06082.0608

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.427 H2 P1 H4 93.427
H3 P1 H4 93.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability