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 HBO (Boron hydride oxide)

using model chemistry: CISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CISD/6-31G**
 hartrees
Energy at 0K-100.420352
Energy at 298.15K-100.420563
HF Energy-100.166460
Nuclear repulsion energy21.632874
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/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 Σ 2998 2751 12.19      
2 Σ 1915 1757 59.25      
3 Π 793 728 16.94      
3 Π 793 728 16.94      

Unscaled Zero Point Vibrational Energy (zpe) 3249.1 cm-1
Scaled (by 0.9176) Zero Point Vibrational Energy (zpe) 2981.4 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 CISD/6-31G**
B
1.30823

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.605
H2 0.000 0.000 -1.768
O3 0.000 0.000 0.599

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16301.2047
H21.16302.3677
O31.20472.3677

picture of Boron hydride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 O3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability