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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-80.564815
Energy at 298.15K-80.566097
HF Energy-80.303167
Nuclear repulsion energy23.824096
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 MP3/6-31+G**
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 3981 3705 193.73      
2 Σ 2961 2755 19.45      
3 Σ 1881 1750 54.11      
4 Π 738 687 3.85      
4 Π 738 687 3.85      
5 Π 516 480 147.93      
5 Π 516 480 147.93      

Unscaled Zero Point Vibrational Energy (zpe) 5665.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5271.9 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 MP3/6-31+G**
B
1.09880

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.696
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.861
H4 0.000 0.000 1.535

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24031.16492.2313
N21.24032.40520.9910
H31.16492.40523.3962
H42.23130.99103.3962

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