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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD(TQ)=FULL/aug-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 QCISD(TQ)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-342.657644
Energy at 298.15K-342.660633
HF Energy-342.471856
Nuclear repulsion energy17.384841
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 QCISD(TQ)=FULL/aug-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 2394 2394        
2 A1 1012 1012        
3 E 2409 2409        
3 E 2409 2409        
4 E 1140 1140        
4 E 1140 1140        

Unscaled Zero Point Vibrational Energy (zpe) 5251.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5251.9 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 QCISD(TQ)=FULL/aug-cc-pVDZ
ABC
4.38029 4.38029 3.84183

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/aug-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 1.205 -0.646
H3 1.043 -0.602 -0.646
H4 -1.043 -0.602 -0.646

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.43251.43251.4325
H21.43252.08662.0866
H31.43252.08662.0866
H41.43252.08662.0866

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.492 H2 P1 H4 93.492
H3 P1 H4 93.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability