return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-8050.936300
Energy at 298.15K-8050.945434
HF Energy-8050.454972
Nuclear repulsion energy933.459334
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/6-31G*
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 402 383 17.46      
2 A1 161 154 0.40      
3 E 420 400 92.76      
3 E 420 400 92.75      
4 E 110 105 0.07      
4 E 110 105 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 811.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 772.9 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/6-31G*
ABC
0.03364 0.03364 0.01783

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.886
Br2 0.000 2.010 -0.127
Br3 1.741 -1.005 -0.127
Br4 -1.741 -1.005 -0.127

Atom - Atom Distances (Å)
  P1 Br2 Br3 Br4
P12.25072.25072.2507
Br22.25073.48143.4814
Br32.25073.48143.4814
Br42.25073.48143.4814

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 101.320 Br2 P1 Br4 101.320
Br3 P1 Br4 101.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability