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: HF/6-31+G**

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 HF/6-31+G**
 hartrees
Energy at 0K-80.303653
Energy at 298.15K-80.305101
HF Energy-80.303653
Nuclear repulsion energy24.064060
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 HF/6-31+G**
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 4123 3728 258.82      
2 Σ 2996 2709 46.32      
3 Σ 1951 1764 108.57      
4 Π 832 753 1.73      
4 Π 832 753 1.73      
5 Π 590 534 192.54      
5 Π 590 534 192.54      

Unscaled Zero Point Vibrational Energy (zpe) 5957.4 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 5386.6 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 HF/6-31+G**
B
1.12085

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.687
N2 0.000 0.000 0.539
H3 0.000 0.000 -1.853
H4 0.000 0.000 1.519

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.22581.16532.2062
N21.22582.39100.9804
H31.16532.39103.3715
H42.20620.98043.3715

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 HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.380      
2 N -0.732      
3 H 0.022      
4 H 0.331      


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 -0.450 0.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.247 0.000 0.000
y 0.000 -13.247 0.000
z 0.000 0.000 -8.013
Traceless
 xyz
x -2.617 0.000 0.000
y 0.000 -2.617 0.000
z 0.000 0.000 5.235
Polar
3z2-r210.469
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 1.850 0.000 0.000
y 0.000 1.850 0.000
z 0.000 0.000 4.038


<r2> (average value of r2) Å2
<r2> 17.315
(<r2>)1/2 4.161