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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)/6-31G*

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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-80.556057
Energy at 298.15K-80.557272
HF Energy-80.290431
Nuclear repulsion energy23.667504
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 CCSD(T)/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 3877 3730        
2 Σ 2907 2797        
3 Σ 1829 1760        
4 Π 712 685        
4 Π 712 685        
5 Π 492 473        
5 Π 492 473        

Unscaled Zero Point Vibrational Energy (zpe) 5510.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5302.0 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 CCSD(T)/6-31G*
B
1.08483

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.700
N2 0.000 0.000 0.547
H3 0.000 0.000 -1.876
H4 0.000 0.000 1.546

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24721.17622.2461
N21.24722.42340.9988
H31.17622.42343.4222
H42.24610.99883.4222

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