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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCD/6-31G(2df,p)

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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-80.604548
Energy at 298.15K-80.605911
HF Energy-80.304031
Nuclear repulsion energy23.911993
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 CCD/6-31G(2df,p)
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 3964 3755 209.34      
2 Σ 2929 2774 8.81      
3 Σ 1879 1780 35.54      
4 Π 762 722 0.96      
4 Π 762 722 0.96      
5 Π 560 530 116.26      
5 Π 560 530 116.26      

Unscaled Zero Point Vibrational Energy (zpe) 5707.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5406.4 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 CCD/6-31G(2df,p)
B
1.10732

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.692
N2 0.000 0.000 0.541
H3 0.000 0.000 -1.859
H4 0.000 0.000 1.531

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23391.16702.2231
N21.23392.40080.9892
H31.16702.40083.3900
H42.22310.98923.3900

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