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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-80.745498
Energy at 298.15K-80.746660
HF Energy-80.649082
Nuclear repulsion energy23.835174
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 B2PLYP=FULL/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 3892 3892 173.80      
2 Σ 2893 2893 11.40      
3 Σ 1824 1824 29.69      
4 Π 746 746 2.01      
4 Π 746 746 2.01      
5 Π 438 438 149.76      
5 Π 438 438 149.76      

Unscaled Zero Point Vibrational Energy (zpe) 5488.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5488.5 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 B2PLYP=FULL/6-311G*
B
1.10033

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.863
H4 0.000 0.000 1.536

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23821.16782.2311
N21.23822.40600.9929
H31.16782.40603.3989
H42.23110.99293.3989

picture of Boranimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H4 180.000 N2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability