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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.638819
Energy at 298.15K-80.640138
HF Energy-80.326471
Nuclear repulsion energy23.898133
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/6-311+G(3df,2p)
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 3918 3696 199.18      
2 Σ 2889 2725 16.55      
3 Σ 1858 1752 52.77      
4 Π 763 719 0.37      
4 Π 763 719 0.37      
5 Π 524 494 121.42      
5 Π 524 494 121.42      

Unscaled Zero Point Vibrational Energy (zpe) 5619.8 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5300.0 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/6-311+G(3df,2p)
B
1.10631

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

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 0.542
H3 0.000 0.000 -1.861
H4 0.000 0.000 1.533

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23391.16882.2250
N21.23392.40280.9911
H31.16882.40283.3939
H42.22500.99113.3939

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