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: B3LYPultrafine/cc-pVTZ

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 B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-80.840738
Energy at 298.15K-80.841970
HF Energy-80.840738
Nuclear repulsion energy23.910093
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 B3LYPultrafine/cc-pVTZ
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 3872 3743 197.40      
2 Σ 2885 2789 12.27      
3 Σ 1844 1783 44.95      
4 Π 742 718 0.29      
4 Π 742 718 0.29      
5 Π 476 460 121.90      
5 Π 476 460 121.90      

Unscaled Zero Point Vibrational Energy (zpe) 5517.9 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 5334.2 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 B3LYPultrafine/cc-pVTZ
B
1.10754

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.692
N2 0.000 0.000 0.541
H3 0.000 0.000 -1.858
H4 0.000 0.000 1.532

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23361.16582.2247
N21.23362.39940.9911
H31.16582.39943.3905
H42.22470.99113.3905

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 B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.055      
2 N -0.208      
3 H 0.073      
4 H 0.189      


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 0.089 0.089
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.111 0.000 0.000
y 0.000 -13.111 0.000
z 0.000 0.000 -8.215
Traceless
 xyz
x -2.448 0.000 0.000
y 0.000 -2.448 0.000
z 0.000 0.000 4.896
Polar
3z2-r29.791
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 2.344 0.000 0.000
y 0.000 2.344 0.000
z 0.000 0.000 4.172


<r2> (average value of r2) Å2
<r2> 17.418
(<r2>)1/2 4.174