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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-80.020350
Energy at 298.15K-80.021776
HF Energy-79.851901
Nuclear repulsion energy23.658610
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 CID/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 3831 3564 166.30      
2 Σ 2941 2736 7.44      
3 Σ 1849 1720 10.90      
4 Π 756 704 0.87      
4 Π 756 704 0.87      
5 Π 618 575 158.38      
5 Π 618 575 158.38      

Unscaled Zero Point Vibrational Energy (zpe) 5684.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5289.2 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 CID/3-21G*
B
1.08363

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.548
H3 0.000 0.000 -1.874
H4 0.000 0.000 1.546

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24901.17282.2471
N21.24902.42170.9981
H31.17282.42173.4198
H42.24710.99813.4198

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