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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-80.545438
Energy at 298.15K-80.546707
HF Energy-80.300472
Nuclear repulsion energy23.765373
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 CID/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 3952 3652 215.69      
2 Σ 2927 2705 17.19      
3 Σ 1878 1735 41.24      
4 Π 754 696 1.34      
4 Π 754 696 1.34      
5 Π 496 458 115.34      
5 Π 496 458 115.34      

Unscaled Zero Point Vibrational Energy (zpe) 5628.1 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5200.4 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 CID/cc-pVDZ
B
1.09387

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

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 0.545
H3 0.000 0.000 -1.874
H4 0.000 0.000 1.541

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24041.17872.2362
N21.24042.41910.9958
H31.17872.41913.4149
H42.23620.99583.4149

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