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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-80.564779
Energy at 298.15K-80.566027
HF Energy-80.290560
Nuclear repulsion energy23.688327
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)=FULL/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 3879 3765        
2 Σ 2910 2825        
3 Σ 1834 1780        
4 Π 720 699        
4 Π 720 699        
5 Π 510 495        
5 Π 510 495        

Unscaled Zero Point Vibrational Energy (zpe) 5541.3 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5378.9 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 CCSD(T)=FULL/6-31G*
B
1.08687

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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 0.547
H3 0.000 0.000 -1.875
H4 0.000 0.000 1.545

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24581.17582.2444
N21.24582.42160.9986
H31.17582.42163.4202
H42.24440.99863.4202

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