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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-13.882414
Energy at 298.15K-13.883843
HF Energy-13.882414
Nuclear repulsion energy12.296719
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 B3LYP/CEP-121G
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 3855 3756 171.49      
2 Σ 2871 2797 13.96      
3 Σ 1795 1749 52.48      
4 Π 757 738 1.38      
4 Π 757 738 1.38      
5 Π 608 593 183.87      
5 Π 608 593 183.87      

Unscaled Zero Point Vibrational Energy (zpe) 5625.4 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 5482.0 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 B3LYP/CEP-121G
B
1.07950

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.703
N2 0.000 0.000 0.549
H3 0.000 0.000 -1.875
H4 0.000 0.000 1.547

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25241.17172.2500
N21.25242.42410.9977
H31.17172.42413.4218
H42.25000.99773.4218

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 B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.129      
2 N -0.309      
3 H 0.091      
4 H 0.348      


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 0.127 0.127
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.076 0.000 0.000
y 0.000 -13.076 0.000
z 0.000 0.000 -7.775
Traceless
 xyz
x -2.651 0.000 0.000
y 0.000 -2.651 0.000
z 0.000 0.000 5.301
Polar
3z2-r210.602
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 1.612 0.000 0.000
y 0.000 1.612 0.000
z 0.000 0.000 4.114


<r2> (average value of r2) Å2
<r2> 15.963
(<r2>)1/2 3.995