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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-80.558951
Energy at 298.15K-80.560191
HF Energy-80.310061
Nuclear repulsion energy23.882646
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 CISD/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 3949 3654 174.97      
2 Σ 2901 2685 14.27      
3 Σ 1869 1730 41.08      
4 Π 763 706 1.79      
4 Π 763 706 1.79      
5 Π 476 441 156.90      
5 Π 476 441 156.90      

Unscaled Zero Point Vibrational Energy (zpe) 5599.2 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5180.9 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 CISD/6-311G*
B
1.10462

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.693
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.864
H4 0.000 0.000 1.533

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23471.17152.2253
N21.23472.40620.9906
H31.17152.40623.3968
H42.22530.99063.3968

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