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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD/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 QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-342.688752
Energy at 298.15K-342.691748
HF Energy-342.490173
Nuclear repulsion energy17.612392
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/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 2431 2321 28.13      
2 A1 1033 987 20.87      
3 E 2436 2326 63.83      
3 E 2436 2326 63.83      
4 E 1157 1104 12.75      
4 E 1157 1104 12.75      

Unscaled Zero Point Vibrational Energy (zpe) 5325.1 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5083.8 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/cc-pV(T+d)Z
ABC
4.50569 4.50569 3.92703

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.192 -0.634
H3 1.032 -0.596 -0.634
H4 -1.032 -0.596 -0.634

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41381.41381.4138
H21.41382.06382.0638
H31.41382.06382.0638
H41.41382.06382.0638

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.753 H2 P1 H4 93.753
H3 P1 H4 93.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability