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All results from a given calculation for HBNH (Boranimine)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-79.272579
Energy at 298.15K-79.273842
HF Energy-79.272579
Nuclear repulsion energy23.803740
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 LSDA/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 Σ 3899 3492 173.76      
2 Σ 3210 2875 27.55      
3 Σ 2001 1792 10.53      
4 Π 768 688 0.67      
4 Π 768 688 0.67      
5 Π 587 526 93.50      
5 Π 587 526 93.50      

Unscaled Zero Point Vibrational Energy (zpe) 5910.9 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 5293.2 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 LSDA/STO-3G
B
1.10497

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.536
H3 0.000 0.000 -1.852
H4 0.000 0.000 1.569

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23001.15772.2632
N21.23002.38771.0332
H31.15772.38773.4209
H42.26321.03323.4209

picture of Boranimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H4 180.000 N2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.146      
2 N -0.392      
3 H 0.008      
4 H 0.238      


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 0.933 0.933
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.253 0.000 0.000
y 0.000 -11.253 0.000
z 0.000 0.000 -7.714
Traceless
 xyz
x -1.770 0.000 0.000
y 0.000 -1.770 0.000
z 0.000 0.000 3.539
Polar
3z2-r27.078
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 0.428 0.000 0.000
y 0.000 0.428 0.000
z 0.000 0.000 2.525


<r2> (average value of r2) Å2
<r2> 16.602
(<r2>)1/2 4.075