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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-80.773949
Energy at 298.15K-80.775208
HF Energy-80.664554
Nuclear repulsion energy23.885315
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 B2PLYP=FULL/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 3895 3723 198.11      
2 Σ 2898 2770 9.32      
3 Σ 1827 1746 32.33      
4 Π 738 705 0.84      
4 Π 738 705 0.84      
5 Π 496 474 118.80      
5 Π 496 474 118.80      

Unscaled Zero Point Vibrational Energy (zpe) 5543.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5298.4 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 B2PLYP=FULL/cc-pVTZ
B
1.10469

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.694
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.858
H4 0.000 0.000 1.532

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23641.16392.2259
N21.23642.40030.9895
H31.16392.40033.3898
H42.22590.98953.3898

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