National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
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VI	Input and output files
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XVI	Bibliographic data
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XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.1.a.

Compare Calculated Bonds for N-O

CISD/6-31G(2df,p)

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

Values greater than 1.19 are in the 1.19 bin. Values less than 1.13 are in the 1.13 bin.

	5
	4
	3
	2
	1
	0
		1.13			1.14			1.14			1.15			1.15			1.16			1.16			1.17			1.17			1.18			1.18			1.19			1.19
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.158	0.023

	Species	Name	Bond Length (Å)
Lowest value	N2O3	Dinitrogen trioxide	1.134
Highest value	N2O3	Dinitrogen trioxide	1.182

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
NO	Nitric oxide	1.137	1	2
N2O3	Dinitrogen trioxide	1.134	1	3
		1.180	2	4
		1.182	2	5