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All results from a given calculation for HBNH (Boranimine)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-80.642676
Energy at 298.15K-80.643918
HF Energy-80.325846
Nuclear repulsion energy23.835149
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 QCISD/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 3910 3736 193.16      
2 Σ 2880 2752 12.06      
3 Σ 1829 1748 34.03      
4 Π 733 700 1.53      
4 Π 733 700 1.53      
5 Π 487 465 118.02      
5 Π 487 465 118.02      

Unscaled Zero Point Vibrational Energy (zpe) 5529.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5283.1 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 QCISD/cc-pVTZ
B
1.09959

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.533

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23911.16902.2286
N21.23912.40820.9895
H31.16902.40823.3977
H42.22860.98953.3977

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