National Institute of Standards and Technology

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

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XXI	Oddities

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III.G.1.a.

Compare Calculated Bonds for N-O

B2PLYP/cc-pVTZ

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

Values greater than 1.60 are in the 1.60 bin. Values less than 1.10 are in the 1.10 bin.

	50
	40
	30
	20
	10
	0
		1.10			1.15			1.20			1.25			1.30			1.35			1.40			1.45			1.50			1.55			1.60
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.255	0.105

	Species	Name	Bond Length (Å)
Lowest value	BrNO	Nitrosyl bromide	1.130
Highest value	FNO3	Fluorine nitrate	1.511

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
NO-	nitric oxide anion	1.279	1	2
NO	Nitric oxide	1.153	1	2
NO+	nitric oxide cation	1.141	1	2
HNO-	Nitrosyl hydride anion	1.268	2	3
HNO	Nitrosyl hydride	1.200	2	3
HNO+	Nitrosyl hydride cation	1.141	2	3
NOH	NOH	1.326	1	2
NOH+	nitric oxide O-protonated	1.177	1	2
NH2OH	hydroxylamine	1.430	1	2
N2O-	Nitrous oxide anion	1.314	2	3
N2O	Nitrous oxide	1.185	2	3
N2O+	Nitrous oxide cation	1.194	2	3
NO2-	Nitrogen dioxide anion	1.200	1	2
		1.200	1	3
NO2	Nitrogen dioxide	1.199	1	2
		1.199	1	3
NO2+	Nitrogen dioxide cation	1.136	1	2
		1.136	1	3
CNO-	fulminate	1.287	1	3
FNO	Nitrosyl fluoride	1.145	2	3
ClNO	Nitrosyl chloride	1.134	2	3
BrNO	Nitrosyl bromide	1.130	1	3
HCNO	fulminic acid	1.198	1	2
HNO2	Nitrous acid	1.180	3	4
		1.396	2	3
HNO2+	nitrous acid cation	1.148	3	4
		1.353	2	3
NNOH+	Nitrous Oxide, O-protonated	1.265	2	3
HNNO+	Nitrous oxide, N-protonated	1.139	2	3
NH2NO	Nitrosamide	1.218	1	2
CH2NOH	formaldoxime	1.400	2	3
CH3NO	nitrosomethane	1.208	2	3
CNOH3	1,2-oxaziridine	1.502	2	3
NO3-	nitrate anion	1.253	1	2
		1.253	1	3
		1.253	1	4
NO3	Nitrogen trioxide	1.361	1	2
		1.201	1	3
		1.201	1	4
FNO2	Nitryl fluoride	1.180	1	3
		1.180	1	4
FONO	Nitrosyl hypofluorite	1.155	3	4
		1.477	2	3
ClNO2	Nitryl chloride	1.191	2	3
		1.191	2	4
ClONO	chlorine nitrite	1.159	3	4
		1.473	2	3
BrONO	Bromine nitrite	1.170	3	4
		1.369	2	3
HNO3	Nitric acid	1.408	1	2
		1.213	1	3
		1.198	1	4
NH2NO2	nitramide	1.220	2	3
		1.220	2	4
CH3NO2	Methane, nitro-	1.217	2	6
		1.217	2	7
CH3ONO	Methyl nitrite	1.186	6	7
		1.361	2	6
CH3CHNOH	Acetaldoxime	1.394	3	4
N2O3	Dinitrogen trioxide	1.144	1	3
		1.205	2	4
		1.205	2	5
FNO3	Fluorine nitrate	1.511	1	2
		1.186	1	3
		1.194	1	4
F3NO	Nitrogen trifluoride oxide	1.160	1	2
BrONO2	Bromine nitrate	1.194	3	4
		1.192	3	5
		1.503	2	3
HOONO2	peroxy nitric acid	1.427	1	2
		1.196	1	4
		1.197	1	5
C3H3NO	Isoxazole	1.398	5	8
CH3NO3	Methyl nitrate	1.210	1	2
		1.204	1	3
		1.365	1	4
N2O4	Dinitrogen tetroxide	1.197	1	3
		1.197	1	4
		1.197	2	5
		1.197	2	6
C2H5NO3	Nitric acid, ethyl ester	1.416	1	2
		1.202	1	3
		1.210	1	4
C4H5NO	Isoxazole, 5-methyl-	1.400	6	7
C4H5NO	3-Methylisoxazole	1.399	6	7
C2H6N2O2	Dimethylnitroamine	1.229	1	11
		1.229	2	11
C2H6N2O2	(E)-Azodioxymethane	1.272	1	3
		1.272	2	4
CH3CH(CH3)ONO	Isopropyl nitrite	1.419	11	13
		1.178	12	13
C4H11NO	Diethylhydroxylamine	1.428	1	2
N2O5	Dinitrogen pentoxide	1.192	2	4
		1.192	3	5
		1.193	2	6
		1.193	3	7
		1.508	1	2
		1.508	1	3
C6H5NO2	Nitrobenzene	1.228	7	8
		1.228	7	9