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: CCD/6-311G**

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 CCD/6-311G**
 hartrees
Energy at 0K-80.590689
Energy at 298.15K-80.591926
HF Energy-80.316605
Nuclear repulsion energy23.842023
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 CCD/6-311G**
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 3923 3746 198.57      
2 Σ 2892 2762 11.57      
3 Σ 1860 1776 32.48      
4 Π 751 717 1.31      
4 Π 751 717 1.31      
5 Π 476 455 132.07      
5 Π 476 455 132.07      

Unscaled Zero Point Vibrational Energy (zpe) 5563.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5314.1 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 CCD/6-311G**
B
1.10112

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

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 -1.865
H4 0.000 0.000 1.536

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23701.17052.2304
N21.23702.40760.9934
H31.17052.40763.4010
H42.23040.99343.4010

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