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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-80.630688
Energy at 298.15K-80.631916
HF Energy-80.325433
Nuclear repulsion energy23.766559
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/cc-pVTZ
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 3890 3694 204.86      
2 Σ 2912 2765 6.45      
3 Σ 1799 1708 19.72      
4 Π 727 690 2.50      
4 Π 727 690 2.50      
5 Π 481 457 111.12      
5 Π 481 457 111.12      

Unscaled Zero Point Vibrational Energy (zpe) 5508.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5230.7 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/cc-pVTZ
B
1.09307

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.698
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.865
H4 0.000 0.000 1.537

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24421.16632.2356
N21.24422.41050.9914
H31.16632.41053.4020
H42.23560.99143.4020

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