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All results from a given calculation for HBNH (Boranimine)

using model chemistry: mPW1PW91/6-31+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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-80.782047
Energy at 298.15K-80.783335
HF Energy-80.782047
Nuclear repulsion energy23.821134
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 mPW1PW91/6-31+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 3936 3747 207.71      
2 Σ 2909 2769 19.53      
3 Σ 1853 1763 59.69      
4 Π 745 709 1.53      
4 Π 745 709 1.53      
5 Π 517 492 146.58      
5 Π 517 492 146.58      

Unscaled Zero Point Vibrational Energy (zpe) 5611.1 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 5340.6 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 mPW1PW91/6-31+G**
B
1.09874

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.866
H4 0.000 0.000 1.536

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23901.17072.2311
N21.23902.40970.9921
H31.17072.40973.4018
H42.23110.99213.4018

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 mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.255      
2 N -0.617      
3 H 0.046      
4 H 0.317      


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 -0.096 0.096
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.234 0.000 0.000
y 0.000 -13.234 0.000
z 0.000 0.000 -7.869
Traceless
 xyz
x -2.683 0.000 0.000
y 0.000 -2.683 0.000
z 0.000 0.000 5.365
Polar
3z2-r210.730
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 1.980 0.000 0.000
y 0.000 1.980 0.000
z 0.000 0.000 4.313


<r2> (average value of r2) Å2
<r2> 17.476
(<r2>)1/2 4.180