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 BH2 (boron dihydride)

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-25.808445
Energy at 298.15K-25.808317
HF Energy-25.749660
Nuclear repulsion energy4.702690
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/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 2691 2535 9.60      
2 A1 1078 1016 15.81      
3 B2 2851 2686 105.54      

Unscaled Zero Point Vibrational Energy (zpe) 3310.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3118.7 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/6-31G*
ABC
36.10107 7.35482 6.11003

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.066 -0.374
H3 0.000 -1.066 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18791.1879
H21.18792.1327
H31.18792.1327

picture of boron dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 127.703
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability