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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-80.646584
Energy at 298.15K-80.647852
HF Energy-80.327205
Nuclear repulsion energy23.836422
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/aug-cc-pVTZ
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 3900 3727 191.51      
2 Σ 2886 2758 15.77      
3 Σ 1836 1755 49.94      
4 Π 749 716 0.72      
4 Π 749 716 0.72      
5 Π 495 473 114.76      
5 Π 495 473 114.76      

Unscaled Zero Point Vibrational Energy (zpe) 5555.1 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5309.6 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/aug-cc-pVTZ
B
1.09993

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.864
H4 0.000 0.000 1.534

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23871.16932.2291
N21.23872.40790.9905
H31.16932.40793.3984
H42.22910.99053.3984

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