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: B3LYP/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 B3LYP/STO-3G
 hartrees
Energy at 0K-79.753761
Energy at 298.15K-79.755062
HF Energy-79.753761
Nuclear repulsion energy23.898180
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/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 3933 3510 155.12      
2 Σ 3243 2894 16.47      
3 Σ 2034 1815 14.75      
4 Π 807 720 2.82      
4 Π 807 720 2.82      
5 Π 593 529 93.86      
5 Π 593 529 93.86      

Unscaled Zero Point Vibrational Energy (zpe) 6003.9 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 5357.8 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/STO-3G
B
1.11384

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.691
N2 0.000 0.000 0.534
H3 0.000 0.000 -1.845
H4 0.000 0.000 1.563

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.22481.15392.2545
N21.22482.37871.0297
H31.15392.37873.4083
H42.25451.02973.4083

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 B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.213      
2 N -0.419      
3 H -0.017      
4 H 0.223      


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 0.786 0.786
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.209 0.000 0.000
y 0.000 -11.209 0.000
z 0.000 0.000 -8.110
Traceless
 xyz
x -1.550 0.000 0.000
y 0.000 -1.550 0.000
z 0.000 0.000 3.099
Polar
3z2-r26.199
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 0.416 0.000 0.000
y 0.000 0.416 0.000
z 0.000 0.000 2.565


<r2> (average value of r2) Å2
<r2> 16.586
(<r2>)1/2 4.073