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

using model chemistry: MP2/6-311G*

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 MP2/6-311G*
 hartrees
Energy at 0K-79.891505
Energy at 298.15K-79.891367
HF Energy-79.665616
Nuclear repulsion energy19.894595
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 MP2/6-311G*
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 3902 3708 213.56      
2 Σ 2041 1940 254.89      
3 Π 476 453 148.29      
3 Π 476 453 148.29      

Unscaled Zero Point Vibrational Energy (zpe) 3447.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3276.4 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 MP2/6-311G*
B
1.43940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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 1.394

Atom - Atom Distances (Å)
  N1 B2 H3
N11.23720.9952
B21.23722.2324
H30.99522.2324

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