Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
OH- |
hydroxide anion |
1.084 |
1 |
2 |
OH |
Hydroxyl radical |
1.033 |
1 |
2 |
OH+ |
hydoxyl cation |
1.100 |
1 |
2 |
DO |
Hydroxyl-d |
1.033 |
1 |
2 |
H2O- |
water anion |
1.259 |
1 |
2 |
|
|
1.259 |
1 |
3 |
H2O |
Water |
1.012 |
1 |
2 |
|
|
1.012 |
1 |
3 |
H2O+ |
water cation |
1.055 |
1 |
2 |
|
|
1.055 |
1 |
3 |
D2O |
Deuterium oxide |
1.012 |
1 |
2 |
|
|
1.012 |
1 |
3 |
HDO |
Water-d1 |
1.012 |
1 |
2 |
|
|
1.012 |
1 |
3 |
H3O+ |
hydronium cation |
1.003 |
1 |
2 |
|
|
1.003 |
1 |
3 |
|
|
1.003 |
1 |
4 |
LiOH |
lithium hydroxide |
0.990 |
1 |
3 |
HO2- |
Hydroperoxy anion |
1.021 |
1 |
3 |
HO2 |
Hydroperoxy radical |
1.019 |
1 |
3 |
HO2+ |
Hydroperoxy cation |
1.067 |
1 |
3 |
BeOH |
beryllium monohydroxide |
0.977 |
1 |
3 |
NOH |
Hydroxyimidogen |
1.019 |
2 |
3 |
NOH+ |
O-protonated nitric oxide |
1.069 |
2 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.031 |
2 |
3 |
NaOH |
sodium hydroxide |
1.001 |
1 |
3 |
MgOH |
magnesium hydroxide |
0.983 |
1 |
3 |
SOH+ |
Sulfur Monoxide, protonated |
1.031 |
2 |
3 |
KOH |
Potassium hydroxide |
1.006 |
2 |
3 |
CaOH |
Calcium monohydroxide |
0.991 |
2 |
3 |
HOF |
Hypofluorous acid |
1.023 |
1 |
2 |
HOCl |
hypochlorous acid |
1.024 |
1 |
2 |
HOCl+ |
hypochlorous acid cation |
1.049 |
1 |
2 |
DOCl |
Hypochlorous acid-d |
1.024 |
1 |
2 |
HOBr |
Hypobromous acid |
1.021 |
1 |
2 |
HOBr+ |
Hypobromous acid cation |
1.039 |
1 |
2 |
HOI |
Hypoiodous acid |
1.022 |
1 |
3 |
H2O2 |
Hydrogen peroxide |
1.016 |
1 |
3 |
|
|
1.016 |
2 |
4 |
H2O2+ |
Hydrogen peroxide cation |
1.048 |
1 |
3 |
|
|
1.048 |
2 |
4 |
HOCH |
hydroxycarbene |
1.013 |
2 |
4 |
H2OO |
water oxide |
1.034 |
1 |
3 |
|
|
1.034 |
1 |
4 |
HOSH |
hydrogen thioperoxide |
1.019 |
2 |
4 |
CH2OH |
Hydroxymethyl radical |
1.007 |
2 |
5 |
CH2OH+ |
hydroxymethyl cation |
1.027 |
2 |
5 |
NH2OH |
hydroxylamine |
1.012 |
2 |
3 |
NH2OH+ |
Hydroxylamine cation |
1.031 |
2 |
3 |
H3O2+ |
hydrogen peroxide, protonated |
1.034 |
1 |
3 |
|
|
1.026 |
2 |
4 |
|
|
1.026 |
2 |
5 |
H2POH |
Phosphinous acid |
1.010 |
2 |
3 |
CH3OH- |
Methyl alcohol anion |
2.044 |
2 |
6 |
CH3OH |
Methyl alcohol |
1.011 |
2 |
6 |
CH3OH+ |
Methyl alcohol cation |
1.033 |
2 |
6 |
NH3OH+ |
N-protonated hydroxylamine |
1.027 |
2 |
3 |
H2OH2O |
water dimer |
1.025 |
1 |
2 |
|
|
1.766 |
1 |
3 |
|
|
1.010 |
2 |
4 |
|
|
1.011 |
3 |
5 |
|
|
1.011 |
3 |
6 |
NH2OH2+ |
protonated hydroxylamine |
1.021 |
2 |
5 |
|
|
1.021 |
2 |
6 |
SiH3OH |
silanol |
1.002 |
2 |
6 |
CH3OH2+ |
Methanol, protonated |
1.005 |
2 |
6 |
|
|
1.005 |
2 |
7 |
H5O2+ |
Dihydroxonium ion |
1.210 |
1 |
2 |
|
|
1.210 |
1 |
3 |
|
|
0.996 |
2 |
4 |
|
|
0.996 |
2 |
5 |
|
|
0.996 |
3 |
6 |
|
|
0.996 |
3 |
7 |
HOCN |
cyanic acid |
1.012 |
3 |
4 |
HOCO |
Hydrocarboxyl radical |
1.008 |
2 |
4 |
HOCO+ |
Hydrocarboxyl cation |
1.024 |
2 |
4 |
HNO2 |
Nitrous acid |
1.018 |
1 |
2 |
O3H+ |
protonated ozone |
2.024 |
2 |
4 |
NNOH+ |
Nitrous Oxide, O-protonated |
1.043 |
3 |
4 |
SO2H+ |
protonated sulfur dioxide |
1.036 |
2 |
4 |
HOClO |
Chlorous acid |
1.027 |
2 |
4 |
HCOOH |
Formic acid |
1.015 |
2 |
5 |
Be(OH)2 |
Beryllium hydroxide |
0.987 |
2 |
4 |
|
|
0.987 |
3 |
5 |
H2O3 |
Hydrogen trioxide |
1.022 |
2 |
4 |
|
|
1.022 |
3 |
5 |
HCCOH |
ethynol |
1.011 |
3 |
5 |
H2COO |
Dioxymethyl radical |
2.084 |
1 |
3 |
|
|
2.043 |
1 |
4 |
H2COO+ |
dioxymethyl cation |
2.108 |
1 |
3 |
|
|
2.002 |
1 |
4 |
Mg(OH)2 |
Magnesium dihydroxide |
0.976 |
2 |
4 |
|
|
0.976 |
3 |
5 |
CH2NOH |
formaldoxime |
1.012 |
3 |
6 |
HOCHNH |
hydroxymethylimine |
1.015 |
2 |
5 |
CH2COH+ |
ketene, protonated |
1.031 |
3 |
6 |
CH2BOH |
hydroxy(methylene)borane |
1.007 |
3 |
6 |
CH2FOH |
fluoromethanol |
1.010 |
3 |
6 |
CH2(OH)2 |
methanediol |
1.012 |
2 |
6 |
|
|
1.012 |
3 |
7 |
CH2CHOH |
ethenol |
1.010 |
3 |
7 |
CH3OOH |
Methyl peroxide |
1.018 |
3 |
7 |
H2CONH2+ |
protonated formamide |
1.015 |
2 |
7 |
NH2CHOH+ |
Formamide, O-protonated |
1.015 |
2 |
7 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.007 |
3 |
8 |
CH3CHOH+ |
acetaldehyde, protonated |
1.020 |
3 |
8 |
NH2CH2OH |
aminomethanol |
1.013 |
3 |
8 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.011 |
1 |
4 |
CH3CH2OH |
Ethanol |
1.010 |
3 |
4 |
HCO3- |
bicarbonate anion |
1.014 |
2 |
3 |
HNO3 |
Nitric acid |
1.021 |
2 |
5 |
HSO3 |
Hydroxysulfonyl radical |
1.026 |
2 |
5 |
HClO3 |
Chloric Acid |
3.054 |
2 |
5 |
H2CO3 |
Carbonic acid |
1.007 |
3 |
5 |
|
|
1.007 |
4 |
6 |
H2NO3+ |
Nitric Acid, Protonated |
1.034 |
3 |
5 |
|
|
1.034 |
4 |
6 |
H2SO3 |
Sulfurous acid |
1.026 |
3 |
5 |
|
|
1.026 |
4 |
6 |
HOCH2CN |
cyanomethanol |
1.012 |
3 |
6 |
NH2COOH |
Carbamic acid |
1.007 |
4 |
7 |
H3CO3+ |
carbonic acid, protonated |
1.014 |
2 |
5 |
|
|
1.014 |
3 |
6 |
|
|
1.014 |
4 |
7 |
H3BO3 |
Boric acid |
1.000 |
2 |
5 |
|
|
1.000 |
3 |
6 |
|
|
1.000 |
4 |
7 |
H3AlO3 |
Aluminum hydroxide |
0.993 |
2 |
5 |
|
|
0.993 |
3 |
6 |
|
|
0.993 |
4 |
7 |
CH3COOH |
Acetic acid |
1.013 |
7 |
8 |
CHOCH2OH |
hydroxy acetaldehyde |
1.022 |
3 |
5 |
C3H4O |
allenol |
1.010 |
4 |
8 |
NH3COOH+ |
protonated Carbamic acid |
1.013 |
4 |
7 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.011 |
4 |
7 |
|
|
1.009 |
2 |
8 |
CH3CHNOH |
Acetaldoxime |
1.010 |
4 |
5 |
CH3C(OH)=NH |
Ethaninidic acid |
1.013 |
4 |
9 |
H2NCOHNH2+ |
urea, protonated |
1.005 |
2 |
5 |
CH2FCH2OH |
2-fluoroethanol |
1.014 |
3 |
9 |
CH2ClCH2OH |
2-Chloroethanol |
1.009 |
4 |
9 |
C3H6O |
2-Propen-1-ol |
1.010 |
4 |
10 |
C2H6O2 |
1,2-Ethanediol |
1.009 |
3 |
5 |
|
|
1.009 |
4 |
6 |
C3H5OH |
Cyclopropanol |
1.011 |
4 |
10 |
C3H6O |
Acetone enol |
1.008 |
4 |
10 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.005 |
4 |
9 |
|
|
1.005 |
4 |
10 |
HOCH2CH2NH2 |
monoethanolamine |
1.033 |
4 |
11 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.011 |
4 |
12 |
C3H7OH |
1-Propanol |
1.009 |
4 |
12 |
HOONO2 |
peroxy nitric acid |
1.022 |
3 |
6 |
HSO4- |
bisulfate anion |
1.020 |
2 |
6 |
CF3OH |
trifluoromethanol |
1.006 |
2 |
6 |
HSO3F |
Fluorosulfonic acid |
1.024 |
1 |
2 |
HClO4 |
perchloric acid |
1.028 |
3 |
6 |
CHOCOOH |
oxo acetic acid |
1.025 |
5 |
7 |
C3H2O2 |
Propiolic acid |
1.013 |
4 |
7 |
H2SO4 |
Sulfuric acid |
1.022 |
5 |
6 |
|
|
1.022 |
4 |
7 |
H2SeO4 |
Selenic acid |
1.020 |
4 |
6 |
|
|
1.020 |
5 |
7 |
H3PO4 |
Phosphoric Acid |
1.009 |
3 |
6 |
|
|
1.009 |
4 |
7 |
|
|
1.009 |
5 |
8 |
C3H4O2 |
2-Propenoic acid |
1.010 |
1 |
2 |
HOCH2COOH |
Hydroxyacetic acid |
1.017 |
5 |
8 |
|
|
1.013 |
3 |
9 |
C3H4O2 |
propenalol |
1.138 |
5 |
6 |
HOCHCCHOH |
allenediol |
1.011 |
4 |
8 |
|
|
1.011 |
5 |
9 |
H2NCH2COOH |
Glycine |
1.013 |
3 |
6 |
CH3CH2COOH |
Propanoic Acid |
1.013 |
4 |
11 |
C3H8O2 |
Propylene glycol |
1.022 |
1 |
2 |
|
|
1.012 |
3 |
4 |
C3H8O2 |
1,3-Propanediol |
1.007 |
6 |
8 |
|
|
1.022 |
7 |
9 |
C4H8O |
Cyclobutanol |
1.010 |
5 |
13 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.018 |
1 |
2 |
C4H10O |
1-Butanol |
1.010 |
5 |
15 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.011 |
14 |
15 |
C4H10O |
1-Propanol, 2-methyl- |
1.008 |
5 |
15 |
C4H10O |
2-Butanol, (.+/-.)- |
1.012 |
1 |
2 |
C2H2O4 |
Oxalic Acid |
1.025 |
3 |
7 |
|
|
1.025 |
4 |
8 |
CF3COOH |
trifluoroacetic acid |
1.012 |
3 |
8 |
C2H3NO3 |
Oxamic acid |
1.034 |
5 |
9 |
C2H4O4 |
Formic acid dimer |
1.014 |
6 |
9 |
|
|
1.014 |
5 |
10 |
C4H6O2 |
Crotonic Acid |
1.010 |
5 |
12 |
CH3CH(NH2)COOH |
Alanine |
1.072 |
5 |
13 |
NH2CH2CH2COOH |
β–alanine |
1.084 |
5 |
13 |
CH3NHCH2COOH |
Sarcosine |
1.068 |
5 |
13 |
C3H8O3 |
1,2,3-Propanetriol |
1.008 |
9 |
10 |
|
|
1.010 |
11 |
12 |
|
|
1.025 |
13 |
14 |
C4H8O2 |
Butanoic acid |
1.012 |
5 |
14 |
C5H10O |
Cyclopentanol |
1.010 |
15 |
16 |
C4H10O2 |
1,3-Butanediol |
1.009 |
1 |
2 |
|
|
1.009 |
3 |
4 |
C4H10O2 |
1,4-Butanediol |
1.010 |
1 |
7 |
|
|
1.010 |
2 |
8 |
C4H11NO |
Diethylhydroxylamine |
1.033 |
2 |
3 |
C5H12O |
1-Pentanol |
1.010 |
1 |
2 |
C5H12O |
1-Butanol, 3-methyl- |
1.010 |
15 |
16 |
C5H12O |
1-Butanol, 2-methyl- |
1.009 |
5 |
6 |
C5H12O |
3-Pentanol |
1.007 |
6 |
18 |
C5H12O |
2-Butanol, 3-methyl- |
1.009 |
9 |
10 |
C5H12O |
2-Pentanol |
1.010 |
5 |
6 |
C6H5OH |
phenol |
1.007 |
7 |
8 |
HO2CCHNH2CH2OH |
Serine |
0.999 |
2 |
8 |
|
|
0.995 |
6 |
12 |
C5H9NO2 |
Proline |
0.999 |
8 |
17 |
C6H12O2 |
Hexanoic acid |
1.013 |
7 |
20 |
C6H5COOH |
benzoic acid |
1.010 |
9 |
15 |
C6H12O6 |
Inositol |
1.010 |
7 |
19 |
|
|
1.010 |
8 |
20 |
|
|
1.010 |
9 |
21 |
|
|
1.010 |
10 |
22 |
|
|
1.010 |
11 |
23 |
|
|
1.010 |
12 |
24 |