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All results from a given calculation for HBNH (Boranimine)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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 QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-80.697840
Energy at 298.15K-80.699051
HF Energy-80.329140
Nuclear repulsion energy23.825490
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 QCISD(T)=FULL/Def2TZVPP
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 3880 3880        
2 Σ 2874 2874        
3 Σ 1806 1806        
4 Π 723 723        
4 Π 723 723        
5 Π 476 476        
5 Π 476 476        

Unscaled Zero Point Vibrational Energy (zpe) 5479.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5479.2 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 QCISD(T)=FULL/Def2TZVPP
B
1.09905

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.696
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.863
H4 0.000 0.000 1.535

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23961.16742.2304
N21.23962.40710.9907
H31.16742.40713.3978
H42.23040.99073.3978

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