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 BH3 (boron trihydride)

using model chemistry: mPW1PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-26.277581
Energy at 298.15K-26.279027
HF Energy-26.277581
Nuclear repulsion energy7.554725
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/STO-3G
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' 2932 2577 0.00      
2 A2" 1242 1091 128.26      
3 E' 3165 2782 9.53      
3 E' 3165 2782 9.53      
4 E' 1372 1206 15.94      
4 E' 1372 1206 15.94      

Unscaled Zero Point Vibrational Energy (zpe) 6624.5 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 5822.3 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/STO-3G
ABC
8.11814 8.11814 4.05907

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.172 0.000
H3 1.015 -0.586 0.000
H4 -1.015 -0.586 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.17201.17201.1720
H21.17202.03002.0300
H31.17202.03002.0300
H41.17202.03002.0300

picture of boron trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 120.000 H2 B1 H4 120.000
H3 B1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.107      
2 H -0.036      
3 H -0.036      
4 H -0.036      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.261 0.000 0.000
y 0.000 -8.261 0.000
z 0.000 0.000 -6.373
Traceless
 xyz
x -0.944 0.000 0.000
y 0.000 -0.944 0.000
z 0.000 0.000 1.888
Polar
3z2-r23.776
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.925 0.000 0.000
y 0.000 0.925 0.000
z 0.000 0.000 0.691


<r2> (average value of r2) Å2
<r2> 8.887
(<r2>)1/2 2.981