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: B3LYP/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B3LYP/cc-pCVDZ
 hartrees
Energy at 0K-26.610709
Energy at 298.15K-26.612151
HF Energy-26.610709
Nuclear repulsion energy7.359300
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 B3LYP/cc-pCVDZ
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' 2544 2544 0.00      
2 A2" 1146 1146 76.24      
3 E' 2682 2682 130.69      
3 E' 2682 2682 130.69      
4 E' 1178 1178 12.01      
4 E' 1178 1178 12.01      

Unscaled Zero Point Vibrational Energy (zpe) 5706.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5706.0 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 B3LYP/cc-pCVDZ
ABC
7.70358 7.70358 3.85179

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pCVDZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.203 0.000
H3 1.042 -0.602 0.000
H4 -1.042 -0.602 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.20311.20311.2031
H21.20312.08392.0839
H31.20312.08392.0839
H41.20312.08392.0839

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 B3LYP/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.058      
2 H -0.019      
3 H -0.019      
4 H -0.019      


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 -9.176 0.000 0.000
y 0.000 -9.176 0.000
z 0.000 0.000 -7.150
Traceless
 xyz
x -1.013 0.000 0.000
y 0.000 -1.013 0.000
z 0.000 0.000 2.026
Polar
3z2-r24.052
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 2.619 0.000 0.000
y 0.000 2.619 0.000
z 0.000 0.000 1.460


<r2> (average value of r2) Å2
<r2> 9.652
(<r2>)1/2 3.107