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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-80.605662
Energy at 298.15K-80.606793
HF Energy-80.315951
Nuclear repulsion energy23.719769
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)/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 3887 3750        
2 Σ 2873 2772        
3 Σ 1805 1741        
4 Π 725 699        
4 Π 725 699        
5 Π 427 412        
5 Π 427 412        

Unscaled Zero Point Vibrational Energy (zpe) 5434.2 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 5242.4 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)/6-311G**
B
1.08942

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

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 -1.871
H4 0.000 0.000 1.542

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24521.17182.2408
N21.24522.41700.9957
H31.17182.41703.4126
H42.24080.99573.4126

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