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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-80.611988
Energy at 298.15K-80.613012
HF Energy-80.323634
Nuclear repulsion energy23.741043
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)/TZVP
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 3746        
2 Σ 2900 2791        
3 Σ 1806 1738        
4 Π 729 702        
4 Π 729 702        
5 Π 370 357        
5 Π 370 357        

Unscaled Zero Point Vibrational Energy (zpe) 5397.8 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5195.4 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 CCSD(T)/TZVP
B
1.09114

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

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 -1.868
H4 0.000 0.000 1.540

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24461.16982.2382
N21.24462.41440.9936
H31.16982.41443.4080
H42.23820.99363.4080

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