III.G.1.a.

Compare Calculated Bonds for N-O

PBEPBE/aug-cc-pVQZ

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

Values greater than 1.36 are in the 1.36 bin. Values less than 1.12 are in the 1.12 bin.

	25
	20
	15
	10
	5
	0
		1.12			1.14			1.16			1.18			1.20			1.22			1.24			1.26			1.28			1.30			1.32			1.34			1.36
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.220	0.057

	Species	Name	Bond Length (Å)
Lowest value	NO2-	Nitrogen dioxide anion	1.129
Highest value	HNO-	Nitrosyl hydride anion	1.323

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
HNO2	Nitrous acid	1.303	2	3
		1.149	3	4
HNO2+	nitrous acid cation	1.303	2	3
		1.149	3	4
N2O-	Nitrous oxide anion	1.181	2	3
N2O	Nitrous oxide	1.181	2	3
N2O+	Nitrous oxide cation	1.181	2	3
NO-	nitric oxide anion	1.236	1	2
NO	Nitric oxide	1.236	1	2
NO+	nitric oxide cation	1.236	1	2
NO2-	Nitrogen dioxide anion	1.267	1	2
		1.129	1	2
		1.129	1	3
		1.267	1	3
NO2	Nitrogen dioxide	1.267	1	2
		1.129	1	2
		1.129	1	3
		1.267	1	3
NO2+	Nitrogen dioxide cation	1.267	1	2
		1.129	1	2
		1.129	1	3
		1.267	1	3
NO3-	nitrate anion	1.234	1	2
		1.234	1	2
		1.234	1	3
		1.234	1	3
		1.234	1	4
		1.234	1	4
NO3	Nitrogen trioxide	1.234	1	2
		1.234	1	2
		1.234	1	3
		1.234	1	3
		1.234	1	4
		1.234	1	4
NO3+	nitrogen trioxide cation	1.234	1	2
		1.234	1	2
		1.234	1	3
		1.234	1	3
		1.234	1	4
		1.234	1	4
HNO-	Nitrosyl hydride anion	1.132	2	3
		1.323	2	3
HNO	Nitrosyl hydride	1.132	2	3
		1.323	2	3
HNO+	Nitrosyl hydride cation	1.132	2	3
		1.323	2	3