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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CISD/3-21G

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/3-21G
 hartrees
Energy at 0K-80.024252
Energy at 298.15K-80.025659
HF Energy-79.851695
Nuclear repulsion energy23.613445
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/3-21G
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 3820 3596 162.78      
2 Σ 2934 2762 7.60      
3 Σ 1828 1721 11.14      
4 Π 750 706 0.98      
4 Π 750 706 0.98      
5 Π 603 568 157.54      
5 Π 603 568 157.54      

Unscaled Zero Point Vibrational Energy (zpe) 5644.7 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 5313.3 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/3-21G
B
1.07919

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.703
N2 0.000 0.000 0.549
H3 0.000 0.000 -1.876
H4 0.000 0.000 1.548

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25221.17302.2508
N21.25222.42520.9986
H31.17302.42523.4238
H42.25080.99863.4238

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