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All results from a given calculation for HBNH (Boranimine)

using model chemistry: G3

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 G3
 hartrees
Energy at 0K-80.747255
Energy at 298.15K-80.743357
HF Energy-80.291874
Nuclear repulsion energy24.097123
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/6-31G*
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 4133 3894 228.73      
2 Σ 3025 2850 45.80      
3 Σ 1976 1862 84.81      
4 Π 840 791 2.07      
4 Π 840 791 2.07      
5 Π 595 561 174.30      
5 Π 595 561 174.30      

Unscaled Zero Point Vibrational Energy (zpe) 6001.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5654.8 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 MP2=FULL/6-31G*
B
1.08869

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.699
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.870
H4 0.000 0.000 1.543

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24571.17082.2425
N21.24572.41660.9967
H31.17082.41663.4133
H42.24250.99673.4133

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