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/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.642709
Energy at 298.15K-80.643984
HF Energy-80.326255
Nuclear repulsion energy23.847179
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/6-311+G(3df,2p)
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 3907 3726 190.75      
2 Σ 2881 2748 14.35      
3 Σ 1831 1746 45.20      
4 Π 751 717 0.62      
4 Π 751 717 0.62      
5 Π 500 477 118.63      
5 Π 500 477 118.63      

Unscaled Zero Point Vibrational Energy (zpe) 5560.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5303.2 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/6-311+G(3df,2p)
B
1.10126

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311+G(3df,2p)

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 0.543
H3 0.000 0.000 -1.864
H4 0.000 0.000 1.535

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23751.16912.2291
N21.23752.40660.9916
H31.16912.40663.3982
H42.22910.99163.3982

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