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: QCISD/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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-80.582499
Energy at 298.15K-80.583670
HF Energy-80.306151
Nuclear repulsion energy23.611857
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/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 3868 3747 183.04      
2 Σ 2860 2770 15.01      
3 Σ 1794 1738 43.89      
4 Π 740 716 1.89      
4 Π 740 716 1.89      
5 Π 441 427 114.06      
5 Π 441 427 114.06      

Unscaled Zero Point Vibrational Energy (zpe) 5441.2 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 5270.9 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 QCISD/aug-cc-pVDZ
B
1.07935

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.702
N2 0.000 0.000 0.549
H3 0.000 0.000 -1.882
H4 0.000 0.000 1.549

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25031.18062.2504
N21.25032.43091.0001
H31.18062.43093.4311
H42.25041.00013.4311

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