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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-640.229358
Energy at 298.15K-640.231358
HF Energy-639.303750
Nuclear repulsion energy190.432870
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/aug-cc-pVTZ
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 904 870 133.83      
2 A1 486 468 29.74      
3 E 871 838 194.77      
3 E 871 838 194.77      
4 E 346 333 5.06      
4 E 346 333 5.06      

Unscaled Zero Point Vibrational Energy (zpe) 1912.1 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1840.2 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 QCISD/aug-cc-pVTZ
ABC
0.25733 0.25733 0.15876

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.456
F2 0.000 1.516 -0.254
F3 1.312 -0.758 -0.254
F4 -1.312 -0.758 -0.254

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67361.67361.6736
F21.67362.62502.6250
F31.67362.62502.6250
F41.67362.62502.6250

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 103.301 F2 P1 F4 103.301
F3 P1 F4 103.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability