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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G*
 hartrees
Energy at 0K-3.845845
Energy at 298.15K-3.845699
Nuclear repulsion energy2.881708
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 B1B95/CEP-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 2557 2447 13.14      
2 A1 969 927 12.89      
3 B2 2647 2534 305.37      

Unscaled Zero Point Vibrational Energy (zpe) 3086.1 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 2954.0 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 B1B95/CEP-31G*
ABC
35.85528 7.12819 5.94608

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.083 -0.375
H3 0.000 -1.083 -0.375

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20381.2038
H21.20382.1664
H31.20382.1664

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 128.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.244      
2 H 0.122      
3 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.802 0.802
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.603 0.000 0.000
y 0.000 -7.765 0.000
z 0.000 0.000 -9.344
Traceless
 xyz
x 1.952 0.000 0.000
y 0.000 0.208 0.000
z 0.000 0.000 -2.160
Polar
3z2-r2-4.320
x2-y21.162
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.174 0.000 0.000
y 0.000 2.093 0.000
z 0.000 0.000 1.559


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000