return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HNB (hydrogen nitrogen boron)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-79.907953
Energy at 298.15K-79.907866
HF Energy-79.677708
Nuclear repulsion energy19.893286
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/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 3916 3712 233.21      
2 Σ 2018 1913 264.47      
3 Π 506 480 133.36      
3 Π 506 480 133.36      

Unscaled Zero Point Vibrational Energy (zpe) 3473.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3292.2 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/TZVP
B
1.43862

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.399
B2 0.000 0.000 -0.838
H3 0.000 0.000 1.392

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23690.9924
B21.23692.2293
H30.99242.2293

picture of hydrogen nitrogen boron state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B2 N1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability