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All results from a given calculation for HNB (hydrogen nitrogen boron)

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-79.876692
Energy at 298.15K 
HF Energy-79.650681
Nuclear repulsion energy19.925312
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
1.44289

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

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 -0.837
H3 0.000 0.000 1.390

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23620.9906
B21.23622.2268
H30.99062.2268

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