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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-80.586572
Energy at 298.15K-80.587804
HF Energy-80.306484
Nuclear repulsion energy23.667440
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=FULL/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 3875 3875 186.97      
2 Σ 2866 2866 15.95      
3 Σ 1810 1810 48.20      
4 Π 751 751 1.62      
4 Π 751 751 1.62      
5 Π 472 472 115.32      
5 Π 472 472 115.32      

Unscaled Zero Point Vibrational Energy (zpe) 5498.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5498.1 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=FULL/aug-cc-pVDZ
B
1.08476

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

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 -1.879
H4 0.000 0.000 1.546

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24641.18012.2458
N21.24642.42650.9993
H31.18012.42653.4259
H42.24580.99933.4259

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