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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD/cc-pVQZ

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 CCSD/cc-pVQZ
 hartrees
Energy at 0K-80.664705
Energy at 298.15K-80.665979
HF Energy-80.332561
Nuclear repulsion energy23.911502
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 CCSD/cc-pVQZ
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 3913 3719 196.97      
2 Σ 2893 2750 14.71      
3 Σ 1852 1760 44.17      
4 Π 750 712 0.47      
4 Π 750 712 0.47      
5 Π 500 475 119.23      
5 Π 500 475 119.23      

Unscaled Zero Point Vibrational Energy (zpe) 5578.4 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 5302.2 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 CCSD/cc-pVQZ
B
1.10720

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

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 -1.860
H4 0.000 0.000 1.530

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23391.16762.2228
N21.23392.40150.9889
H31.16762.40153.3904
H42.22280.98893.3904

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