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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)/cc-pVQZ

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 CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-80.680447
Energy at 298.15K-80.681654
HF Energy-80.332149
Nuclear repulsion energy23.823997
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 CCSD(T)/cc-pVQZ
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 3887 3769        
2 Σ 2880 2793        
3 Σ 1815 1760        
4 Π 730 707        
4 Π 730 707        
5 Π 469 455        
5 Π 469 455        

Unscaled Zero Point Vibrational Energy (zpe) 5489.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5323.0 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 CCSD(T)/cc-pVQZ
B
1.09888

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.696
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.864
H4 0.000 0.000 1.535

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23951.16862.2302
N21.23952.40820.9907
H31.16862.40823.3988
H42.23020.99073.3988

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