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All results from a given calculation for PH3 (Phosphine)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-342.756165
Energy at 298.15K-342.759160
HF Energy-342.492652
Nuclear repulsion energy17.690208
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=FULL/aug-cc-pVQZ
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 2430 2430 29.00      
2 A1 1029 1029 22.34      
3 E 2437 2437 55.51      
3 E 2437 2437 55.51      
4 E 1163 1163 13.80      
4 E 1163 1163 13.79      

Unscaled Zero Point Vibrational Energy (zpe) 5330.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5330.1 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 CCSD=FULL/aug-cc-pVQZ
ABC
4.54684 4.54684 3.95980

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.126
H2 0.000 1.187 -0.631
H3 1.028 -0.593 -0.631
H4 -1.028 -0.593 -0.631

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.40761.40761.4076
H21.40762.05532.0553
H31.40762.05532.0553
H41.40762.05532.0553

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.786 H2 P1 H4 93.786
H3 P1 H4 93.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability