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All results from a given calculation for HBNH (Boranimine)

using model chemistry: QCISD(T)/aug-cc-pVTZ

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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-80.662226
Energy at 298.15K-80.663426
HF Energy-80.326642
Nuclear repulsion energy23.733120
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 QCISD(T)/aug-cc-pVTZ
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 3868 3739        
2 Σ 2872 2776        
3 Σ 1792 1732        
4 Π 728 704        
4 Π 728 704        
5 Π 464 449        
5 Π 464 449        

Unscaled Zero Point Vibrational Energy (zpe) 5457.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5276.2 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 QCISD(T)/aug-cc-pVTZ
B
1.09014

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.699
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.869
H4 0.000 0.000 1.539

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24541.17042.2381
N21.24542.41570.9927
H31.17042.41573.4085
H42.23810.99273.4085

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