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All results from a given calculation for PH3 (Phosphine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-343.059107
Energy at 298.15K-343.062102
HF Energy-342.971308
Nuclear repulsion energy17.639831
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 B2PLYP=FULL/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 2433 2433 29.95      
2 A1 1028 1028 20.73      
3 E 2440 2440 62.46      
3 E 2440 2440 62.46      
4 E 1155 1155 12.32      
4 E 1155 1155 12.32      

Unscaled Zero Point Vibrational Energy (zpe) 5325.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5325.2 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 B2PLYP=FULL/cc-pV(T+d)Z
ABC
4.50989 4.50989 3.95532

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.127
H2 0.000 1.187 -0.636
H3 1.028 -0.594 -0.636
H4 -1.028 -0.594 -0.636

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41171.41171.4117
H21.41172.05642.0564
H31.41172.05642.0564
H41.41172.05642.0564

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.494 H2 P1 H4 93.494
H3 P1 H4 93.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability