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All results from a given calculation for PH3 (Phosphine)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-342.645117
Energy at 298.15K-342.648109
HF Energy-342.470269
Nuclear repulsion energy17.423645
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 CCSD(T)=FULL/cc-pVDZ
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 2423 2334        
2 A1 1035 997        
3 E 2438 2348        
3 E 2438 2348        
4 E 1143 1101        
4 E 1143 1101        

Unscaled Zero Point Vibrational Energy (zpe) 5309.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5114.4 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 CCSD(T)=FULL/cc-pVDZ
ABC
4.39499 4.39499 3.86700

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.129
H2 0.000 1.201 -0.646
H3 1.040 -0.600 -0.646
H4 -1.040 -0.600 -0.646

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.42931.42931.4293
H21.42932.07982.0798
H31.42932.07982.0798
H41.42932.07982.0798

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.360 H2 P1 H4 93.360
H3 P1 H4 93.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability