Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
OH- |
hydroxide anion |
0.977 |
1 |
2 |
OH |
Hydroxyl radical |
0.989 |
1 |
2 |
OH+ |
hydoxyl cation |
1.060 |
1 |
2 |
H2O |
Water |
0.973 |
1 |
2 |
|
|
0.973 |
1 |
3 |
D2O |
Deuterium oxide |
0.973 |
1 |
2 |
|
|
0.973 |
1 |
3 |
HDO |
Water-d1 |
0.973 |
1 |
2 |
|
|
0.973 |
1 |
3 |
H3O+ |
hydronium cation |
0.992 |
1 |
2 |
|
|
0.992 |
1 |
3 |
|
|
0.992 |
1 |
4 |
LiOH |
lithium hydroxide |
0.962 |
1 |
3 |
HO2- |
Hydroperoxy anion |
0.976 |
1 |
3 |
HO2 |
Hydroperoxy radical |
0.988 |
1 |
3 |
HO2+ |
Hydroperoxy cation |
1.037 |
1 |
3 |
BeOH |
beryllium monohydroxide |
0.964 |
1 |
3 |
NOH |
Hydroxyimidogen |
0.989 |
2 |
3 |
NOH+ |
O-protonated nitric oxide |
1.049 |
2 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.014 |
2 |
3 |
NaOH |
sodium hydroxide |
0.964 |
1 |
3 |
MgOH |
magnesium hydroxide |
0.965 |
1 |
3 |
HOF |
Hypofluorous acid |
0.985 |
1 |
2 |
HOCl |
hypochlorous acid |
0.981 |
1 |
2 |
DOCl |
Hypochlorous acid-d |
0.981 |
1 |
2 |
HOBr |
Hypobromous acid |
0.981 |
1 |
2 |
HOBr+ |
Hypobromous acid cation |
1.003 |
1 |
2 |
H2O2 |
Hydrogen peroxide |
0.980 |
1 |
3 |
|
|
0.980 |
2 |
4 |
H2O2+ |
Hydrogen peroxide cation |
1.012 |
1 |
3 |
|
|
1.012 |
2 |
4 |
HOCH |
hydroxycarbene |
0.983 |
2 |
4 |
CH2OH |
Hydroxymethyl radical |
0.974 |
2 |
5 |
CH2OH+ |
hydroxymethyl cation |
0.998 |
2 |
5 |
NH2OH |
hydroxylamine |
0.975 |
2 |
3 |
H3O2+ |
hydrogen peroxide, protonated |
0.996 |
1 |
3 |
|
|
1.002 |
2 |
4 |
|
|
1.002 |
2 |
5 |
H2POH |
Phosphinous acid |
0.974 |
2 |
3 |
CH3OH- |
Methyl alcohol anion |
0.985 |
2 |
6 |
CH3OH |
Methyl alcohol |
0.972 |
2 |
6 |
CH3OH+ |
Methyl alcohol cation |
0.997 |
2 |
6 |
H2OH2O |
water dimer |
0.991 |
1 |
2 |
|
|
1.729 |
1 |
3 |
|
|
0.972 |
2 |
4 |
|
|
0.975 |
3 |
5 |
|
|
0.975 |
3 |
6 |
CH3OH2+ |
Methanol, protonated |
0.988 |
2 |
6 |
|
|
0.988 |
2 |
7 |
H5O2+ |
Dihydroxonium ion |
1.198 |
1 |
2 |
|
|
1.198 |
1 |
3 |
|
|
0.980 |
2 |
4 |
|
|
0.980 |
2 |
5 |
|
|
0.980 |
3 |
6 |
|
|
0.980 |
3 |
7 |
HOCN |
cyanic acid |
0.980 |
3 |
4 |
HOCO+ |
Hydrocarboxyl cation |
1.002 |
2 |
4 |
HNO2 |
Nitrous acid |
0.983 |
1 |
2 |
O3H+ |
protonated ozone |
1.011 |
2 |
4 |
NNOH+ |
Nitrous Oxide, O-protonated |
1.008 |
3 |
4 |
SO2H+ |
protonated sulfur dioxide |
1.003 |
2 |
4 |
HOClO |
Chlorous acid |
0.985 |
2 |
4 |
HCOOH |
Formic acid |
0.986 |
2 |
5 |
Be(OH)2 |
Beryllium hydroxide |
0.965 |
2 |
4 |
|
|
0.965 |
3 |
5 |
H2O3 |
Hydrogen trioxide |
0.985 |
2 |
4 |
|
|
0.985 |
3 |
5 |
HCCOH |
ethynol |
0.978 |
3 |
5 |
H2COO |
Dioxymethyl radical |
2.037 |
1 |
3 |
|
|
1.993 |
1 |
4 |
H2COO+ |
dioxymethyl cation |
2.052 |
1 |
3 |
|
|
1.980 |
1 |
4 |
Mg(OH)2 |
Magnesium dihydroxide |
0.963 |
2 |
4 |
|
|
0.963 |
3 |
5 |
CH2NOH |
formaldoxime |
0.976 |
3 |
6 |
HOCHNH |
hydroxymethylimine |
0.985 |
2 |
5 |
CH2COH+ |
ketene, protonated |
1.000 |
3 |
6 |
CH2BOH |
hydroxy(methylene)borane |
0.976 |
3 |
6 |
CH2(OH)2 |
methanediol |
0.977 |
2 |
6 |
|
|
0.977 |
3 |
7 |
CH2CHOH |
ethenol |
0.978 |
3 |
7 |
CH3OOH |
Methyl peroxide |
0.981 |
3 |
7 |
H2CONH2+ |
protonated formamide |
0.987 |
2 |
7 |
CH3CHOH |
1-hydroxy-ethyl radical |
0.974 |
3 |
8 |
CH3CHOH+ |
acetaldehyde, protonated |
0.991 |
3 |
8 |
CH2CH2OH |
2-hydroxy ethyl radical |
0.973 |
1 |
4 |
HNO3 |
Nitric acid |
0.986 |
2 |
5 |
HSO3 |
Hydroxysulfonyl radical |
0.975 |
2 |
5 |
HClO3 |
Chloric Acid |
0.988 |
2 |
5 |
H2CO3 |
Carbonic acid |
0.979 |
3 |
5 |
|
|
0.979 |
4 |
6 |
H2NO3+ |
Nitric Acid, Protonated |
1.000 |
3 |
5 |
|
|
1.000 |
4 |
6 |
H2SO3 |
Sulfurous acid |
0.987 |
3 |
5 |
|
|
0.987 |
4 |
6 |
NH2COOH |
Carbamic acid |
0.980 |
4 |
7 |
H3CO3+ |
carbonic acid, protonated |
0.989 |
2 |
5 |
|
|
0.989 |
3 |
6 |
|
|
0.989 |
4 |
7 |
H3BO3 |
Boric acid |
0.974 |
2 |
5 |
|
|
0.974 |
3 |
6 |
|
|
0.974 |
4 |
7 |
C3H4O |
allenol |
0.977 |
4 |
8 |
NH3COOH+ |
protonated Carbamic acid |
0.988 |
4 |
7 |
NH2COOH2+ |
Carbamic acid, O-protonated |
0.986 |
4 |
7 |
|
|
0.983 |
2 |
8 |
CH3CHNOH |
Acetaldoxime |
0.975 |
4 |
5 |
H2NCOHNH2+ |
urea, protonated |
0.980 |
2 |
5 |
CH2ClCH2OH |
2-Chloroethanol |
0.973 |
4 |
9 |
C3H6O |
2-Propen-1-ol |
0.973 |
4 |
10 |
C3H5OH |
Cyclopropanol |
0.975 |
4 |
10 |
C3H6O |
Acetone enol |
0.977 |
4 |
10 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
0.988 |
4 |
9 |
|
|
0.988 |
4 |
10 |
HOCH2CH2NH2 |
monoethanolamine |
0.993 |
4 |
11 |
HOONO2 |
peroxy nitric acid |
0.986 |
3 |
6 |
HSO4- |
bisulfate anion |
0.978 |
2 |
6 |
CF3OH |
trifluoromethanol |
0.978 |
2 |
6 |
HSO3F |
Fluorosulfonic acid |
0.985 |
1 |
2 |
HClO4 |
perchloric acid |
0.987 |
3 |
6 |
CHOCOOH |
oxo acetic acid |
0.999 |
5 |
7 |
C3H2O2 |
Propiolic acid |
0.984 |
4 |
7 |
H2SO4 |
Sulfuric acid |
0.983 |
5 |
6 |
|
|
0.983 |
4 |
7 |
H2SeO4 |
Selenic acid |
0.985 |
4 |
6 |
|
|
0.985 |
5 |
7 |
H3PO4 |
Phosphoric Acid |
0.978 |
3 |
6 |
|
|
0.978 |
4 |
7 |
|
|
0.978 |
5 |
8 |
C3H4O2 |
propenalol |
1.166 |
5 |
6 |
HOCHCCHOH |
allenediol |
0.979 |
4 |
8 |
|
|
0.979 |
5 |
9 |
CH3CH2COOH |
Propanoic Acid |
0.983 |
4 |
11 |
C3H8O2 |
1,3-Propanediol |
0.973 |
6 |
8 |
|
|
0.987 |
7 |
9 |
C4H8O |
Cyclobutanol |
0.976 |
5 |
13 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
0.980 |
1 |
2 |
C4H10O |
1-Butanol |
0.973 |
5 |
15 |
C4H10O |
2-Butanol, (.+/-.)- |
0.977 |
1 |
2 |
C2H3NO3 |
Oxamic acid |
0.984 |
5 |
9 |
C2H4O4 |
Formic acid dimer |
1.282 |
6 |
9 |
|
|
1.282 |
5 |
10 |
C4H6O2 |
Crotonic Acid |
0.982 |
5 |
12 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
0.974 |
6 |
12 |
C4H6OS |
2,5-dihydrothiophene-3-ol |
0.977 |
6 |
12 |
C4H6OS |
4,5-dihydrothiophene-2-ol |
0.977 |
6 |
12 |
C4H6OS |
2,3-dihydrothiophene-2-ol |
0.976 |
6 |
12 |
C4H8O2 |
Butanoic acid |
0.983 |
5 |
14 |
C4H11NO |
Diethylhydroxylamine |
0.995 |
2 |
3 |
C5H12O |
3-Pentanol |
0.975 |
6 |
18 |
C5H12O |
2-Butanol, 3-methyl- |
0.974 |
9 |
10 |
C5H12O |
2-Pentanol |
0.974 |
5 |
6 |
C5H5NO |
4-Pyridinol |
0.977 |
7 |
12 |
HO2CCHNH2CH2OH |
Serine |
0.979 |
2 |
8 |
|
|
0.976 |
6 |
12 |
C5H9NO2 |
Proline |
0.979 |
8 |
17 |