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

using model chemistry: SVWN/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at SVWN/TZVP
 hartrees
Energy at 0K-25.738194
Energy at 298.15K-25.738038
HF Energy-25.738194
Nuclear repulsion energy4.652964
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 SVWN/TZVP
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 2518 2489 7.21      
2 A1 916 906 5.41      
3 B2 2698 2667 68.34      

Unscaled Zero Point Vibrational Energy (zpe) 3066.2 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 3031.0 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 SVWN/TZVP
ABC
38.18258 7.08122 5.97341

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.145
H2 0.000 1.087 -0.364
H3 0.000 -1.087 -0.364

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20011.2001
H21.20012.1735
H31.20012.1735

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 129.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.063      
2 H 0.032      
3 H 0.032      


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 -0.566 0.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.923 0.000 0.000
y 0.000 -8.329 0.000
z 0.000 0.000 -9.739
Traceless
 xyz
x 2.111 0.000 0.000
y 0.000 0.002 0.000
z 0.000 0.000 -2.113
Polar
3z2-r2-4.227
x2-y21.406
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.143 0.000 0.000
y 0.000 2.982 0.000
z 0.000 0.000 2.414


<r2> (average value of r2) Å2
<r2> 7.935
(<r2>)1/2 2.817