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Compare Calculated Bonds for H-H

17 01 10 14 40

B97D3/6-311G**

Histogram of Bond lengths (in Å) vs number of species


Values greater than 2.80 are in the 2.80 bin. Values less than 0.60 are in the 0.60 bin.

histogram chart 14 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 12 line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 10 line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 8 line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 6 line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 4 line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 2 line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line
0.60 0.80 1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.129 0.328

  Species Name Bond Length (Å)
Lowest value D2 Deuterium diatomic 0.726
Highest value NH3NH3 Ammonia Dimer 2.428

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
H2- hydrogen diatomic anion 1.360 1 2
H2 Hydrogen diatomic 0.746 1 2
H2+ Hydrogen cation 1.117 1 2
D2 Deuterium diatomic 0.726 1 2
HD Deuterium hydride 0.726 1 2
H3+ hydrogen trimer cation 0.876 1 2
    0.876 1 3
    0.876 2 3
NH3NH3 Ammonia Dimer 2.428 1 3
    1.019 3 7
    1.019 3 8
H2OHCOOH Water formic acid dimer 2 1.523 1 4
C4H8 methylcyclopropane 1.088 5 7
    1.088 5 9
(CH3)3NH+ protonated trimethyl amine 1.092 5 8
    1.092 5 13
    1.092 5 14
C5H7 1,3-pentadienyl radical 1.087 6 11
    1.087 6 12
C6H6 Dewar Benzene 1.088 7 11
    1.088 8 12
C4H7NO Methacrylamide 1.088 8 9
    1.089 8 10
    1.343 8 13
    1.228 11 12
    1.509 11 13