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

using model chemistry: CISD/6-31G*

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 CISD/6-31G*
 hartrees
Energy at 0K-79.861466
Energy at 298.15K-79.861418
Nuclear repulsion energy19.864765
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 CISD/6-31G*
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 3946 3653 175.31      
2 Σ 1994 1846 75.81      
3 Π 540 500 131.12      
3 Π 540 500 131.12      

Unscaled Zero Point Vibrational Energy (zpe) 3510.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3249.7 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 CISD/6-31G*
B
1.43469

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.400
B2 0.000 0.000 -0.839
H3 0.000 0.000 1.394

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23850.9944
B21.23852.2329
H30.99442.2329

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