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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2=FULL/3-21G

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 MP2=FULL/3-21G
 hartrees
Energy at 0K-80.027557
Energy at 298.15K-80.028913
HF Energy-79.850916
Nuclear repulsion energy23.489443
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 MP2=FULL/3-21G
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 3780 3610 176.30      
2 Σ 2958 2825 2.81      
3 Σ 1767 1687 0.82      
4 Π 753 719 2.22      
4 Π 753 719 2.22      
5 Π 560 535 143.46      
5 Π 560 535 143.46      

Unscaled Zero Point Vibrational Energy (zpe) 5565.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5314.2 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 MP2=FULL/3-21G
B
1.06737

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.709
N2 0.000 0.000 0.553
H3 0.000 0.000 -1.879
H4 0.000 0.000 1.554

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.26131.17032.2630
N21.26132.43171.0016
H31.17032.43173.4333
H42.26301.00163.4333

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