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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-80.607240
Energy at 298.15K-80.608576
HF Energy-80.303897
Nuclear repulsion energy23.880545
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/6-31G(2df,p)
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 3955 3739 204.67      
2 Σ 2922 2763 8.27      
3 Σ 1864 1762 33.41      
4 Π 755 714 1.21      
4 Π 755 714 1.21      
5 Π 543 513 114.55      
5 Π 543 513 114.55      

Unscaled Zero Point Vibrational Energy (zpe) 5668.6 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5359.7 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/6-31G(2df,p)
B
1.10423

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.861
H4 0.000 0.000 1.532

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23601.16722.2257
N21.23602.40320.9897
H31.16722.40323.3929
H42.22570.98973.3929

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