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: mPW1PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-25.921411
Energy at 298.15K-25.921269
HF Energy-25.921411
Nuclear repulsion energy4.642575
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 mPW1PW91/cc-pVDZ
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 2589 2481 10.37      
2 A1 982 941 8.51      
3 B2 2759 2644 105.08      

Unscaled Zero Point Vibrational Energy (zpe) 3164.8 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 3032.9 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 mPW1PW91/cc-pVDZ
ABC
36.67698 7.10277 5.95043

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.148
H2 0.000 1.085 -0.371
H3 0.000 -1.085 -0.371

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20301.2030
H21.20302.1702
H31.20302.1702

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 128.843
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.031      
2 H 0.015      
3 H 0.015      


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 -0.460 0.460
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.647 0.000 0.000
y 0.000 -8.132 0.000
z 0.000 0.000 -9.290
Traceless
 xyz
x 2.064 0.000 0.000
y 0.000 -0.164 0.000
z 0.000 0.000 -1.900
Polar
3z2-r2-3.800
x2-y21.485
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.062 0.000 0.000
y 0.000 2.796 0.000
z 0.000 0.000 1.861


<r2> (average value of r2) Å2
<r2> 7.751
(<r2>)1/2 2.784