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

using model chemistry: CID/3-21G

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 CID/3-21G
 hartrees
Energy at 0K-79.356130
Energy at 298.15K-79.356182
Nuclear repulsion energy19.746780
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 CID/3-21G
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 3833 3571 162.10      
2 Σ 1996 1859 96.17      
3 Π 615 573 157.54      
3 Π 615 573 157.54      

Unscaled Zero Point Vibrational Energy (zpe) 3529.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3288.0 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 CID/3-21G
B
1.41686

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.403
B2 0.000 0.000 -0.844
H3 0.000 0.000 1.401

Atom - Atom Distances (Å)
  N1 B2 H3
N11.24680.9977
B21.24682.2445
H30.99772.2445

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