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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-79.869579
Energy at 298.15K-79.869540
Nuclear repulsion energy19.860245
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=FULL/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 3922 3695 215.75      
2 Σ 2062 1943 243.17      
3 Π 546 515 129.65      
3 Π 546 515 129.65      

Unscaled Zero Point Vibrational Energy (zpe) 3538.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3333.7 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=FULL/6-31G*
B
1.43453

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.396

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23820.9962
B21.23822.2344
H30.99622.2344

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