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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-80.659106
Energy at 298.15K-80.655202
HF Energy-80.289052
Nuclear repulsion energy24.070631
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 CBS-Q
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 4133 4133 224.20      
2 Σ 2994 2994 41.91      
3 Σ 1961 1961 88.81      
4 Π 837 837 2.47      
4 Π 837 837 2.47      
5 Π 564 564 181.19      
5 Π 564 564 181.19      

Unscaled Zero Point Vibrational Energy (zpe) 5944.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5944.7 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 CBS-Q
B
1.08280

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.686
N2 0.000 0.000 0.539
H3 0.000 0.000 -1.859
H4 0.000 0.000 1.515

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.22461.17302.2006
N21.22462.39760.9760
H31.17302.39763.3736
H42.20060.97603.3736

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