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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-80.629244
Energy at 298.15K-80.630443
HF Energy-80.324472
Nuclear repulsion energy23.927804
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/TZVP
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 3962 3700 201.10      
2 Σ 2937 2742 13.69      
3 Σ 1883 1758 47.19      
4 Π 763 713 0.76      
4 Π 763 713 0.76      
5 Π 448 418 147.94      
5 Π 448 418 147.94      

Unscaled Zero Point Vibrational Energy (zpe) 5601.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5230.4 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/TZVP
B
1.10886

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

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 0.541
H3 0.000 0.000 -1.858
H4 0.000 0.000 1.530

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23291.16652.2218
N21.23292.39930.9889
H31.16652.39933.3883
H42.22180.98893.3883

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