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: BLYP/aug-cc-pVDZ

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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-80.786738
Energy at 298.15K-80.787855
HF Energy-80.786738
Nuclear repulsion energy23.624923
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 BLYP/aug-cc-pVDZ
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 3758 3750 179.76      
2 Σ 2829 2824 11.71      
3 Σ 1777 1773 48.32      
4 Π 714 713 2.87      
4 Π 714 713 2.87      
5 Π 423 422 108.60      
5 Π 423 422 108.61      

Unscaled Zero Point Vibrational Energy (zpe) 5318.5 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 5308.3 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 BLYP/aug-cc-pVDZ
B
1.08162

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.547
H3 0.000 0.000 -1.878
H4 0.000 0.000 1.552

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24851.17702.2532
N21.24852.42561.0047
H31.17702.42563.4303
H42.25321.00473.4303

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 BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.570      
2 N 0.043      
3 H 0.507      
4 H 0.021      


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 0.049 0.049
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.464 0.000 0.000
y 0.000 -13.464 0.000
z 0.000 0.000 -8.443
Traceless
 xyz
x -2.510 0.000 0.000
y 0.000 -2.510 0.000
z 0.000 0.000 5.021
Polar
3z2-r210.041
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 2.997 0.000 0.000
y 0.000 2.997 0.000
z 0.000 0.000 4.735


<r2> (average value of r2) Å2
<r2> 17.856
(<r2>)1/2 4.226