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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.656228
Energy at 298.15K-80.657470
HF Energy-80.325902
Nuclear repulsion energy23.780349
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)/6-311+G(3df,2p)
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 3879 3828        
2 Σ 2871 2834        
3 Σ 1808 1784        
4 Π 738 728        
4 Π 738 728        
5 Π 486 480        
5 Π 486 480        

Unscaled Zero Point Vibrational Energy (zpe) 5502.9 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 5430.8 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)/6-311+G(3df,2p)
B
1.09511

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.697
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.867
H4 0.000 0.000 1.538

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24161.17002.2352
N21.24162.41160.9937
H31.17002.41163.4053
H42.23520.99373.4053

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