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All results from a given calculation for HBNH (Boranimine)

using model chemistry: HF/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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-80.307560
Energy at 298.15K-80.308956
HF Energy-80.307560
Nuclear repulsion energy24.046321
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 HF/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 4084 3719 251.66      
2 Σ 2974 2708 39.81      
3 Σ 1936 1763 109.27      
4 Π 829 755 0.78      
4 Π 829 755 0.78      
5 Π 544 495 157.47      
5 Π 544 495 157.47      

Unscaled Zero Point Vibrational Energy (zpe) 5869.7 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 5344.9 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 HF/aug-cc-pVDZ
B
1.11981

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.687
N2 0.000 0.000 0.538
H3 0.000 0.000 -1.857
H4 0.000 0.000 1.522

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.22501.17002.2090
N21.22502.39500.9841
H31.17002.39503.3791
H42.20900.98413.3791

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 HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.116      
2 N -0.088      
3 H 0.100      
4 H 0.105      


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 -0.407 0.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.282 0.000 0.000
y 0.000 -13.282 0.000
z 0.000 0.000 -7.991
Traceless
 xyz
x -2.645 0.000 0.000
y 0.000 -2.645 0.000
z 0.000 0.000 5.290
Polar
3z2-r210.581
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 2.667 0.000 0.000
y 0.000 2.667 0.000
z 0.000 0.000 4.151


<r2> (average value of r2) Å2
<r2> 17.345
(<r2>)1/2 4.165