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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)/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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-80.592278
Energy at 298.15K-80.593409
HF Energy-80.305714
Nuclear repulsion energy23.549098
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)/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 3843 3699        
2 Σ 2848 2742        
3 Σ 1773 1707        
4 Π 726 699        
4 Π 726 699        
5 Π 425 409        
5 Π 425 409        

Unscaled Zero Point Vibrational Energy (zpe) 5383.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5181.5 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)/aug-cc-pVDZ
B
1.07363

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.704
N2 0.000 0.000 0.550
H3 0.000 0.000 -1.886
H4 0.000 0.000 1.552

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25421.18172.2562
N21.25422.43591.0021
H31.18172.43593.4379
H42.25621.00213.4379

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