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All results from a given calculation for PF3 (Phosphorus trifluoride)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-636.192547
Energy at 298.15K-636.194456
HF Energy-635.773364
Nuclear repulsion energy183.669961
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/3-21G
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 900 873 72.71      
2 A1 441 427 47.13      
3 E 922 894 95.85      
3 E 922 894 95.85      
4 E 316 306 8.55      
4 E 316 306 8.55      

Unscaled Zero Point Vibrational Energy (zpe) 1908.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1849.8 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/3-21G
ABC
0.23924 0.23924 0.14896

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.535
F2 0.000 1.409 -0.297
F3 1.220 -0.705 -0.297
F4 -1.220 -0.705 -0.297
X5 0.000 0.000 1.535

Atom - Atom Distances (Å)
  P1 F2 F3 F4 X5
P11.63621.63621.63621.0000
F21.63622.44062.44062.3110
F31.63622.44062.44062.3110
F41.63622.44062.44062.3110
X51.00002.31102.31102.3110

picture of Phosphorus trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 96.456 F2 P1 F4 96.456
F2 P1 X5 120.551 F3 P1 F4 96.456
F3 P1 X5 120.551 F4 P1 X5 120.551
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability