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All results from a given calculation for HBNH (Boranimine)

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*
 hartrees
Energy at 0K-80.769882
Energy at 298.15K-80.771135
HF Energy-80.769882
Nuclear repulsion energy23.834170
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 mPW1PW91/6-31G*
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 3934 3730 185.42      
2 Σ 2926 2775 19.63      
3 Σ 1870 1773 45.44      
4 Π 750 711 1.03      
4 Π 750 711 1.03      
5 Π 497 471 130.57      
5 Π 497 471 130.57      

Unscaled Zero Point Vibrational Energy (zpe) 5611.0 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 5320.9 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 mPW1PW91/6-31G*
B
1.10020

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

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 0.543
H3 0.000 0.000 -1.867
H4 0.000 0.000 1.536

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23731.17312.2302
N21.23732.41040.9929
H31.17312.41043.4033
H42.23020.99293.4033

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 mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.124      
2 N -0.509      
3 H 0.041      
4 H 0.343      


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 0.213 0.213
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.607 0.000 0.000
y 0.000 -12.607 0.000
z 0.000 0.000 -7.584
Traceless
 xyz
x -2.511 0.000 0.000
y 0.000 -2.511 0.000
z 0.000 0.000 5.023
Polar
3z2-r210.046
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 1.518 0.000 0.000
y 0.000 1.518 0.000
z 0.000 0.000 3.831


<r2> (average value of r2) Å2
<r2> 17.148
(<r2>)1/2 4.141