III.G.1.a.

Compare Calculated Bonds for N-O

LSDA/aug-cc-pVDZ

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

Values greater than 1.55 are in the 1.55 bin. Values less than 1.05 are in the 1.05 bin.

	60
	50
	40
	30
	20
	10
	0
		1.05			1.10			1.15			1.20			1.25			1.30			1.35			1.40			1.45			1.50			1.55
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.227	0.078

	Species	Name	Bond Length (Å)
Lowest value	NO-	nitric oxide anion	1.073
Highest value	FNO3	Fluorine nitrate	1.486

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
CH3NO2	Methane, nitro-	1.222	2	6
		1.222	2	7
C6H5NO2	Nitrobenzene	1.226	7	8
		1.226	7	9
CH3CHNOH	Acetaldoxime	1.381	3	4
CH3NHCH2COOH	Sarcosine	1.105	2	10
C3H3NO	Isoxazole	1.374	5	8
HCNO	fulminic acid	1.195	1	2
CH3CH(CH3)ONO	Iso-propyl nitrite	1.403	11	13
		1.180	12	13
CH3NO3	Methyl nitrate	1.209	1	2
		1.200	1	3
		1.413	1	4
CH3ONO	Methyl nitrite	1.393	2	6
		1.188	6	7
C2H5NO3	Nitric acid, ethyl ester	1.408	1	2
		1.202	1	3
		1.210	1	4
ClNO	Nitrosyl chloride	1.145	2	3
C4H11NO	Diethylhydroxylamine	1.402	1	2
C2H6N2O2	Dimethylnitroamine	1.229	1	11
		1.229	2	11
C4H5NO	Isoxazole, 5-methyl-	1.377	6	7
HNO3	Nitric acid	1.400	1	2
		1.212	1	3
		1.197	1	4
HNO2	Nitrous acid	1.279	2	3
		1.413	2	3
		1.175	3	4
		1.150	3	4
HNO2+	nitrous acid cation	1.279	2	3
		1.413	2	3
		1.175	3	4
		1.150	3	4
FNO	Nitrosyl fluoride	1.142	2	3
FNO3	Fluorine nitrate	1.486	1	2
		1.185	1	3
		1.194	1	4
NH2OH	hydroxylamine	1.420	1	2
NH3O	Ammonia Oxide	1.323	1	2
N2O-	Nitrous oxide anion	1.172	2	3
		1.183	2	3
N2O	Nitrous oxide	1.172	2	3
		1.183	2	3
N2O+	Nitrous oxide cation	1.172	2	3
		1.183	2	3
NO-	nitric oxide anion	1.238	1	2
		1.155	1	2
		1.073	1	2
		1.238	1	2
NO	Nitric oxide	1.238	1	2
		1.155	1	2
		1.073	1	2
		1.238	1	2
NO+	nitric oxide cation	1.238	1	2
		1.155	1	2
		1.073	1	2
		1.238	1	2
NO2-	Nitrogen dioxide anion	1.256	1	2
		1.256	1	3
		1.197	1	2
		1.197	1	3
		1.128	1	2
		1.128	1	3
NO2	Nitrogen dioxide	1.256	1	2
		1.256	1	3
		1.197	1	2
		1.197	1	3
		1.128	1	2
		1.128	1	3
NO2+	Nitrogen dioxide cation	1.256	1	2
		1.256	1	3
		1.197	1	2
		1.197	1	3
		1.128	1	2
		1.128	1	3
N2O4	Dinitrogen tetroxide	1.191	1	3
		1.191	1	4
		1.191	2	5
		1.191	2	6
N2O3	Dinitrogen trioxide	1.146	1	3
		1.201	2	4
		1.201	2	5
NO3-	nitrate anion	1.257	1	2
		1.257	1	3
		1.257	1	4
		1.235	1	2
		1.235	1	3
		1.235	1	4
		1.226	1	2
		1.226	1	3
		1.226	1	4
		1.226	1	2
		1.226	1	3
		1.226	1	4
NO3	Nitrogen trioxide	1.257	1	2
		1.257	1	3
		1.257	1	4
		1.235	1	2
		1.235	1	3
		1.235	1	4
		1.226	1	2
		1.226	1	3
		1.226	1	4
		1.226	1	2
		1.226	1	3
		1.226	1	4
NO3+	nitrogen trioxide cation	1.257	1	2
		1.257	1	3
		1.257	1	4
		1.235	1	2
		1.235	1	3
		1.235	1	4
		1.226	1	2
		1.226	1	3
		1.226	1	4
		1.226	1	2
		1.226	1	3
		1.226	1	4
BrNO	Nitrosyl bromide	1.147	1	3
ClNO2	Nitryl chloride	1.190	2	3
		1.190	2	4
F3NO	Nitrogen trifluoride oxide	1.159	1	2
HNO-	Nitrosyl hydride anion	1.132	2	3
		1.202	2	3
HNO	Nitrosyl hydride	1.132	2	3
		1.202	2	3
HNO+	Nitrosyl hydride cation	1.132	2	3
		1.202	2	3
C4H5NO	3-Methylisoxazole	1.375	6	7
C2H6N2O2	(E)-Azodioxymethane	1.256	1	3
		1.256	2	4
CNO-	fulminate	1.250	1	3
BrONO	Bromine nitrite	1.450	2	3
		1.170	3	4