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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCD/6-31G

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/6-31G
 hartrees
Energy at 0K-80.446303
Energy at 298.15K-80.447647
HF Energy-80.265350
Nuclear repulsion energy23.638672
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/6-31G
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 3877 3720 155.83      
2 Σ 2877 2761 16.13      
3 Σ 1823 1749 18.28      
4 Π 712 683 8.19      
4 Π 712 683 8.19      
5 Π 579 555 169.95      
5 Π 579 555 169.95      

Unscaled Zero Point Vibrational Energy (zpe) 5579.9 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5353.9 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/6-31G
B
1.08159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.548
H3 0.000 0.000 -1.878
H4 0.000 0.000 1.546

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24971.17672.2477
N21.24972.42640.9980
H31.17672.42643.4244
H42.24770.99803.4244

picture of Boranimine state 1 conformation 1
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