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All results from a given calculation for HBNH (Boranimine)

using model chemistry: wB97X-D/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 wB97X-D/aug-cc-pVDZ
 hartrees
Energy at 0K-80.783590
Energy at 298.15K-80.784825
HF Energy-80.783590
Nuclear repulsion energy 
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 wB97X-D/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 3884 3718 202.50      
2 Σ 2877 2754 19.78      
3 Σ 1844 1766 67.49      
4 Π 742 711 0.57      
4 Π 742 711 0.57      
5 Π 478 457 125.61      
5 Π 478 457 125.61      

Unscaled Zero Point Vibrational Energy (zpe) 5522.7 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 5286.8 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 wB97X-D/aug-cc-pVDZ
B
1.09777

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVDZ

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 0.543
H3 0.000 0.000 -1.870
H4 0.000 0.000 1.540

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23801.17522.2349
N21.23802.41320.9968
H31.17522.41323.4101
H42.23490.99683.4101

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 wB97X-D/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.312      
2 N 0.017      
3 H 0.207      
4 H 0.088      


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 -0.108 0.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.235 0.000 0.000
y 0.000 -13.235 0.000
z 0.000 0.000 -7.971
Traceless
 xyz
x -2.632 0.000 0.000
y 0.000 -2.632 0.000
z 0.000 0.000 5.264
Polar
3z2-r210.527
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 2.854 0.000 0.000
y 0.000 2.854 0.000
z 0.000 0.000 4.483


<r2> (average value of r2) Å2
<r2> 17.519
(<r2>)1/2 4.186