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All results from a given calculation for BH3 (boron trihydride)

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-26.424435
Energy at 298.15K-26.425875
HF Energy-26.424435
Nuclear repulsion energy7.409330
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 B1B95/3-21G
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' 2581 2469 0.00      
2 A2" 1133 1084 93.37      
3 E' 2725 2607 105.72      
3 E' 2725 2607 105.88      
4 E' 1200 1148 12.63      
4 E' 1200 1148 12.63      

Unscaled Zero Point Vibrational Energy (zpe) 5781.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5530.9 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 B1B95/3-21G
ABC
7.80867 7.80867 3.90434

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.195 0.000
H3 1.035 -0.598 0.000
H4 -1.035 -0.598 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.19501.19501.1950
H21.19502.06982.0698
H31.19502.06982.0698
H41.19502.06982.0698

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 B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.065      
2 H 0.022      
3 H 0.022      
4 H 0.022      


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 -9.311 0.000 0.000
y 0.000 -9.311 0.000
z 0.000 0.000 -7.274
Traceless
 xyz
x -1.018 0.000 0.000
y 0.000 -1.018 0.000
z 0.000 0.000 2.037
Polar
3z2-r24.074
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 2.251 0.000 0.000
y 0.000 2.250 0.000
z 0.000 0.000 1.205


<r2> (average value of r2) Å2
<r2> 9.675
(<r2>)1/2 3.111