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 BBr3 (Boron tribromide)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-7705.880635
Energy at 298.15K-7705.889149
HF Energy-7705.474105
Nuclear repulsion energy739.348797
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 CISD/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' 299 280 0.00      
2 A2" 478 446 2.51      
3 E' 885 827 297.52      
3 E' 885 827 297.51      
4 E' 166 155 0.33      
4 E' 166 155 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 1439.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1344.8 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 CISD/3-21G*
ABC
0.03968 0.03968 0.01984

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
Br2 0.000 1.894 0.000
Br3 1.641 -0.947 0.000
Br4 -1.641 -0.947 0.000

Atom - Atom Distances (Å)
  B1 Br2 Br3 Br4
B11.89441.89441.8944
Br21.89443.28123.2812
Br31.89443.28123.2812
Br41.89443.28123.2812

picture of Boron tribromide state 1 conformation 1
More geometry information An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.