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 HBNH (Boranimine)

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 C*V 1Σ
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-80.316874
Energy at 298.15K-80.318316
HF Energy-80.316874
Nuclear repulsion energy23.731419
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 Σ 3839 3666 188.29      
2 Σ 2952 2819 7.70      
3 Σ 1846 1762 19.78      
4 Π 778 743 0.40      
4 Π 778 743 0.40      
5 Π 618 590 158.52      
5 Π 618 590 158.52      

Unscaled Zero Point Vibrational Energy (zpe) 5714.2 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 5456.5 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*
B
1.09059

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.699
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.868
H4 0.000 0.000 1.542

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24481.16862.2412
N21.24482.41340.9964
H31.16862.41343.4097
H42.24120.99643.4097

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 B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.215      
2 N -0.621      
3 H 0.074      
4 H 0.332      


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 0.561 0.561
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.735 0.000 0.000
y 0.000 -12.735 0.000
z 0.000 0.000 -8.107
Traceless
 xyz
x -2.314 0.000 0.000
y 0.000 -2.314 0.000
z 0.000 0.000 4.628
Polar
3z2-r29.255
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 1.249 0.000 0.000
y 0.000 1.249 0.000
z 0.000 0.000 3.638


<r2> (average value of r2) Å2
<r2> 17.385
(<r2>)1/2 4.170