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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-13.015897
Energy at 298.15K-13.015943
Nuclear repulsion energy9.680682
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/CEP-121G
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 3840 3748 179.08      
2 Σ 1986 1938 371.49      
3 Π 605 590 191.16      
3 Π 605 590 191.16      

Unscaled Zero Point Vibrational Energy (zpe) 3517.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3432.8 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/CEP-121G
B
1.40253

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.405
B2 0.000 0.000 -0.848
H3 0.000 0.000 1.406

Atom - Atom Distances (Å)
  N1 B2 H3
N11.25351.0007
B21.25352.2542
H31.00072.2542

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