Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
OH- |
hydroxide anion |
1.061 |
1 |
2 |
OH |
Hydroxyl radical |
1.027 |
1 |
2 |
OH+ |
hydoxyl cation |
1.101 |
1 |
2 |
H2O |
Water |
1.003 |
1 |
2 |
|
|
1.003 |
1 |
3 |
D2O |
Deuterium oxide |
1.003 |
1 |
2 |
|
|
1.003 |
1 |
3 |
HDO |
Water-d1 |
1.003 |
1 |
2 |
|
|
1.003 |
1 |
3 |
H3O+ |
hydronium cation |
1.001 |
1 |
2 |
|
|
1.001 |
1 |
3 |
|
|
1.001 |
1 |
4 |
LiOH |
lithium hydroxide |
0.984 |
1 |
3 |
HO2- |
Hydroperoxy anion |
1.031 |
1 |
3 |
HO2 |
Hydroperoxy radical |
1.008 |
1 |
3 |
HO2+ |
Hydroperoxy cation |
1.065 |
1 |
3 |
BeOH |
beryllium monohydroxide |
0.974 |
1 |
3 |
NOH |
Hydroxyimidogen |
1.014 |
2 |
3 |
NOH+ |
O-protonated nitric oxide |
1.070 |
2 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.031 |
2 |
3 |
NaOH |
sodium hydroxide |
0.991 |
1 |
3 |
MgOH |
magnesium hydroxide |
0.981 |
1 |
3 |
KOH |
Potassium hydroxide |
0.998 |
2 |
3 |
HOF |
Hypofluorous acid |
1.017 |
1 |
2 |
HOCl |
hypochlorous acid |
1.016 |
1 |
2 |
DOCl |
Hypochlorous acid-d |
1.016 |
1 |
2 |
HOBr |
Hypobromous acid |
1.013 |
1 |
2 |
HOBr+ |
Hypobromous acid cation |
1.036 |
1 |
2 |
H2O2 |
Hydrogen peroxide |
1.010 |
1 |
3 |
|
|
1.010 |
2 |
4 |
H2O2+ |
Hydrogen peroxide cation |
1.046 |
1 |
3 |
|
|
1.046 |
2 |
4 |
HOCH |
hydroxycarbene |
1.010 |
2 |
4 |
CH2OH |
Hydroxymethyl radical |
1.001 |
2 |
5 |
CH2OH+ |
hydroxymethyl cation |
1.024 |
2 |
5 |
NH2OH |
hydroxylamine |
1.005 |
2 |
3 |
H3O2+ |
hydrogen peroxide, protonated |
1.030 |
1 |
3 |
|
|
1.022 |
2 |
4 |
|
|
1.022 |
2 |
5 |
H2POH |
Phosphinous acid |
0.999 |
2 |
3 |
H2OH2O |
water dimer |
1.005 |
1 |
2 |
|
|
1.840 |
1 |
3 |
|
|
0.997 |
2 |
4 |
|
|
1.000 |
3 |
5 |
|
|
1.000 |
3 |
6 |
CH3OH2+ |
Methanol, protonated |
1.001 |
2 |
6 |
|
|
1.001 |
2 |
7 |
H5O2+ |
Dihydroxonium ion |
1.204 |
1 |
2 |
|
|
1.204 |
1 |
3 |
|
|
0.995 |
2 |
4 |
|
|
0.996 |
2 |
5 |
|
|
0.995 |
3 |
6 |
|
|
0.996 |
3 |
7 |
HOCN |
cyanic acid |
1.005 |
3 |
4 |
HOCO+ |
Hydrocarboxyl cation |
1.018 |
2 |
4 |
HNO2 |
Nitrous acid |
1.012 |
1 |
2 |
O3H+ |
protonated ozone |
1.048 |
2 |
4 |
NNOH+ |
Nitrous Oxide, O-protonated |
1.038 |
3 |
4 |
SO2H+ |
protonated sulfur dioxide |
1.024 |
2 |
4 |
HOClO |
Chlorous acid |
1.018 |
2 |
4 |
HCOOH |
Formic acid |
1.012 |
2 |
5 |
Be(OH)2 |
Beryllium hydroxide |
0.978 |
2 |
4 |
|
|
0.978 |
3 |
5 |
H2O3 |
Hydrogen trioxide |
1.017 |
2 |
4 |
|
|
1.017 |
3 |
5 |
HCCOH |
ethynol |
1.004 |
3 |
5 |
H2COO |
Dioxymethyl radical |
2.060 |
1 |
3 |
|
|
2.028 |
1 |
4 |
H2COO+ |
dioxymethyl cation |
2.088 |
1 |
3 |
|
|
1.993 |
1 |
4 |
Mg(OH)2 |
Magnesium dihydroxide |
0.977 |
2 |
4 |
|
|
0.977 |
3 |
5 |
CH2OOH |
CH2OOH radical |
1.018 |
3 |
6 |
HOCHNH |
hydroxymethylimine |
1.013 |
2 |
5 |
CH2COH+ |
ketene, protonated |
1.027 |
3 |
6 |
CH2BOH |
hydroxy(methylene)borane |
1.001 |
3 |
6 |
CH2(OH)2 |
methanediol |
1.006 |
2 |
6 |
|
|
1.006 |
3 |
7 |
CH2CHOH |
ethenol |
1.005 |
3 |
7 |
CH3OOH |
Methyl peroxide |
1.012 |
3 |
7 |
H2CONH2+ |
protonated formamide |
1.010 |
2 |
7 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.001 |
3 |
8 |
CH3CHOH+ |
acetaldehyde, protonated |
1.017 |
3 |
8 |
CH2CH2OH |
2-hydroxy ethyl radical |
0.996 |
1 |
4 |
HNO3 |
Nitric acid |
1.016 |
2 |
5 |
HSO3 |
Hydroxysulfonyl radical |
0.992 |
2 |
5 |
HClO3 |
Chloric Acid |
1.021 |
2 |
5 |
H2CO3 |
Carbonic acid |
1.002 |
3 |
5 |
|
|
1.002 |
4 |
6 |
H2NO3+ |
Nitric Acid, Protonated |
1.030 |
3 |
5 |
|
|
1.030 |
4 |
6 |
H2SO3 |
Sulfurous acid |
1.018 |
3 |
5 |
|
|
1.018 |
4 |
6 |
NH2COOH |
Carbamic acid |
1.002 |
4 |
7 |
H3CO3+ |
carbonic acid, protonated |
1.010 |
2 |
5 |
|
|
1.010 |
3 |
6 |
|
|
1.010 |
4 |
7 |
H3BO3 |
Boric acid |
0.995 |
2 |
5 |
|
|
0.995 |
3 |
6 |
|
|
0.995 |
4 |
7 |
C3H4O |
allenol |
1.005 |
4 |
8 |
NH3COOH+ |
protonated Carbamic acid |
1.009 |
4 |
7 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.008 |
4 |
7 |
|
|
1.004 |
2 |
8 |
H2NCOHNH2+ |
urea, protonated |
1.001 |
2 |
5 |
C3H5OH |
Cyclopropanol |
1.004 |
4 |
10 |
C3H6O |
Acetone enol |
1.003 |
4 |
10 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.000 |
4 |
9 |
|
|
1.000 |
4 |
10 |
HOONO2 |
peroxy nitric acid |
1.064 |
3 |
6 |
HSO4- |
bisulfate anion |
1.007 |
2 |
6 |
CF3OH |
trifluoromethanol |
1.000 |
2 |
6 |
HSO3F |
Fluorosulfonic acid |
1.008 |
1 |
2 |
HClO4 |
perchloric acid |
1.016 |
3 |
6 |
C3H2O2 |
Propiolic acid |
1.009 |
4 |
7 |
H2SO4 |
Sulfuric acid |
1.007 |
5 |
6 |
|
|
1.007 |
4 |
7 |
H2SeO4 |
Selenic acid |
1.014 |
4 |
6 |
|
|
1.014 |
5 |
7 |
H3PO4 |
Phosphoric Acid |
0.999 |
3 |
6 |
|
|
0.999 |
4 |
7 |
|
|
0.999 |
5 |
8 |
C3H4O2 |
propenalol |
1.235 |
5 |
6 |
HOCHCCHOH |
allenediol |
1.007 |
4 |
8 |
|
|
1.007 |
5 |
9 |
C3H8O2 |
1,3-Propanediol |
1.001 |
6 |
8 |
|
|
1.030 |
7 |
9 |
C4H8O |
Cyclobutanol |
1.005 |
5 |
13 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.012 |
1 |
2 |
C4H10O |
2-Butanol, (.+/-.)- |
1.008 |
1 |
2 |
C2H3NO3 |
Oxamic acid |
1.056 |
5 |
9 |
C2H4O4 |
Formic acid dimer |
1.014 |
6 |
9 |
|
|
1.014 |
5 |
10 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
1.001 |
6 |
12 |
C4H6OS |
2,5-dihydrothiophene-3-ol |
1.002 |
6 |
12 |
C4H6OS |
4,5-dihydrothiophene-2-ol |
1.003 |
6 |
12 |
C4H6OS |
2,3-dihydrothiophene-2-ol |
1.005 |
6 |
12 |
C4H8O2 |
Butanoic acid |
1.009 |
5 |
14 |
C4H11NO |
Diethylhydroxylamine |
1.035 |
2 |
3 |
C5H12O |
3-Pentanol |
1.003 |
6 |
18 |
C5H12O |
2-Butanol, 3-methyl- |
1.003 |
9 |
10 |
C5H12O |
2-Pentanol |
1.004 |
5 |
6 |
C5H5NO |
4-Pyridinol |
1.003 |
7 |
12 |