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All results from a given calculation for PBr3 (Phosphorus tribromide)

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-8020.515026
Energy at 298.15K-8020.524256
HF Energy-8019.972360
Nuclear repulsion energy949.644014
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 MP2=FULL/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 425 403 18.23      
2 A1 170 162 0.40      
3 E 441 418 99.22      
3 E 441 418 99.22      
4 E 114 108 0.09      
4 E 114 108 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 852.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 808.4 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 MP2=FULL/3-21G*
ABC
0.03480 0.03480 0.01843

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.868
Br2 0.000 1.966 -0.124
Br3 1.702 -0.983 -0.124
Br4 -1.702 -0.983 -0.124

Atom - Atom Distances (Å)
  P1 Br2 Br3 Br4
P12.20212.20212.2021
Br22.20213.40483.4048
Br32.20213.40483.4048
Br42.20213.40483.4048

picture of Phosphorus tribromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 P1 Br3 101.263 Br2 P1 Br4 101.263
Br3 P1 Br4 101.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability