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All results from a given calculation for PH3 (Phosphine)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-342.695206
Energy at 298.15K-342.698197
HF Energy-342.490050
Nuclear repulsion energy17.589570
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)/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 2414 2330        
2 A1 1022 986        
3 E 2422 2337        
3 E 2422 2337        
4 E 1146 1106        
4 E 1146 1105        

Unscaled Zero Point Vibrational Energy (zpe) 5285.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5100.5 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 CCSD(T)/cc-pV(T+d)Z
ABC
4.48335 4.48335 3.93401

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.031 -0.595 -0.639
H4 -1.031 -0.595 -0.639

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41581.41581.4158
H21.41582.06202.0620
H31.41582.06202.0620
H41.41582.06202.0620

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.473 H2 P1 H4 93.473
H3 P1 H4 93.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability