National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Compare Calculated Bonds for N-O

CISD/6-311G**

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


Values greater than 1.15 are in the 1.15 bin. Values less than 1.09 are in the 1.09 bin.

histogram chart 5 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 line line line
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histogram chart 1 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 line line line
histogram chart 0 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 line histogram chart line line line line line line line
1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.13 1.14 1.14 1.15
bond lengths (Å)

Summary: (Å)

Average bond length Standard deviation
1.110 0.025

  Species Name Bond Length (Å)
Lowest value CH3NHCH2COOH Sarcosine 1.085
Highest value NO Nitric oxide 1.135

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO Nitric oxide 1.135 1 2
CH3NHCH2COOH Sarcosine 1.085 2 10