return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD/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/aug-cc-pVDZ
 hartrees
Energy at 0K-80.581296
Energy at 298.15K-80.582494
HF Energy-80.306301
Nuclear repulsion energy23.636215
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/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 3871 3729 186.98      
2 Σ 2863 2758 16.00      
3 Σ 1810 1744 48.04      
4 Π 745 718 1.77      
4 Π 745 718 1.77      
5 Π 453 437 115.08      
5 Π 453 437 115.08      

Unscaled Zero Point Vibrational Energy (zpe) 5470.1 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5269.9 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/aug-cc-pVDZ
B
1.08179

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.548
H3 0.000 0.000 -1.881
H4 0.000 0.000 1.548

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24851.18042.2486
N21.24852.42891.0001
H31.18042.42893.4290
H42.24861.00013.4290

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