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All results from a given calculation for PH3 (Phosphine)

using model chemistry: MP4=FULL/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=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-342.808502
Energy at 298.15K-342.811535
HF Energy-342.490281
Nuclear repulsion energy17.673680
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=FULL/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 2438 2438        
2 A1 1036 1036        
3 E 2444 2444        
3 E 2444 2444        
4 E 1173 1173        
4 E 1173 1173        

Unscaled Zero Point Vibrational Energy (zpe) 5353.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5353.1 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=FULL/aug-cc-pV(T+d)Z
ABC
4.49965 4.49965 4.01612

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.129
H2 0.000 1.178 -0.645
H3 1.020 -0.589 -0.645
H4 -1.020 -0.589 -0.645

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.40941.40941.4094
H21.40942.04082.0408
H31.40942.04082.0408
H41.40942.04082.0408

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 92.770 H2 P1 H4 92.770
H3 P1 H4 92.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability