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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-80.607928
Energy at 298.15K-80.609182
HF Energy-80.310099
Nuclear repulsion energy23.895052
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=FULL/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 3939 3939 172.57      
2 Σ 2897 2897 11.67      
3 Σ 1880 1880 39.12      
4 Π 759 759 2.64      
4 Π 759 759 2.64      
5 Π 487 487 153.68      
5 Π 487 487 153.68      

Unscaled Zero Point Vibrational Energy (zpe) 5604.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5604.0 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=FULL/6-311G*
B
1.10603

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.692
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.864
H4 0.000 0.000 1.533

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23341.17222.2247
N21.23342.40560.9913
H31.17222.40563.3969
H42.22470.99133.3969

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