Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
OH |
Hydroxyl radical |
1.027 |
1 |
2 |
H2O |
Water |
1.003 |
1 |
2 |
|
|
1.003 |
1 |
3 |
CH3OH- |
Methyl alcohol anion |
1.663 |
2 |
6 |
CH3OH |
Methyl alcohol |
1.003 |
2 |
6 |
CH3OH+ |
Methyl alcohol cation |
1.027 |
2 |
6 |
H2ONH3 |
Water Ammonia Dimer |
1.046 |
1 |
2 |
|
|
1.003 |
2 |
4 |
HCOOH |
Formic acid |
1.012 |
2 |
5 |
CH2NOH |
formaldoxime |
1.005 |
3 |
6 |
H2OH2CO |
water formaldehyde dimer |
1.025 |
1 |
2 |
|
|
1.729 |
1 |
3 |
|
|
1.003 |
2 |
4 |
H2OCH3OH |
water methanol dimer |
1.034 |
1 |
2 |
|
|
1.581 |
1 |
3 |
|
|
1.004 |
2 |
4 |
|
|
0.999 |
3 |
5 |
CH3OHH2O |
methanol water dimer |
1.034 |
1 |
2 |
|
|
1.675 |
1 |
3 |
|
|
1.004 |
3 |
5 |
|
|
1.025 |
3 |
6 |
CH3CH2OH |
Ethanol |
1.003 |
3 |
4 |
HCO3- |
bicarbonate anion |
1.010 |
2 |
3 |
HCOOHH2O |
Formic acid water dimer |
1.312 |
1 |
2 |
|
|
1.178 |
1 |
3 |
|
|
0.999 |
3 |
7 |
|
|
1.179 |
3 |
8 |
H2OHCOOH |
Water formic acid dimer 1 |
1.018 |
1 |
2 |
|
|
1.739 |
1 |
3 |
|
|
1.004 |
2 |
4 |
|
|
1.010 |
3 |
5 |
H2OHCOOH |
Water formic acid dimer 2 |
1.023 |
1 |
2 |
|
|
1.003 |
2 |
4 |
|
|
1.013 |
6 |
8 |
CH3COOH |
Acetic acid |
1.009 |
7 |
8 |
C3H4O |
2-Propyn-1-ol |
1.003 |
4 |
8 |
CHOCH2OH |
hydroxy acetaldehyde |
1.030 |
3 |
5 |
CH3CHNOH |
Acetaldoxime |
1.004 |
4 |
5 |
CH2ClCH2OH |
2-Chloroethanol |
1.001 |
4 |
9 |
C3H6O |
2-Propen-1-ol |
1.003 |
4 |
10 |
C2H6O2 |
1,2-Ethanediol |
1.001 |
3 |
5 |
|
|
1.001 |
4 |
6 |
HOCH2CH2NH2 |
monoethanolamine |
1.054 |
4 |
11 |
H2OCH3OCH3 |
water dimethylether dimer |
1.029 |
1 |
2 |
|
|
1.616 |
1 |
3 |
|
|
1.004 |
2 |
6 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.005 |
4 |
12 |
C3H7OH |
1-Propanol |
3.723 |
4 |
12 |
CHOCOOH |
oxo acetic acid |
1.036 |
5 |
7 |
C3H4O2 |
2-Propenoic acid |
1.006 |
1 |
2 |
HOCH2COOH |
Hydroxyacetic acid |
1.008 |
3 |
9 |
|
|
1.022 |
5 |
8 |
H2NCH2COOH |
Glycine |
1.009 |
3 |
6 |
CH3CH2COOH |
Propanoic Acid |
1.008 |
4 |
11 |
C3H8O2 |
Propylene glycol |
1.030 |
1 |
2 |
|
|
1.007 |
3 |
4 |
C4H10O |
1-Butanol |
1.002 |
5 |
15 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.006 |
14 |
15 |
C4H10O |
1-Propanol, 2-methyl- |
1.004 |
5 |
15 |
C2H2O4 |
Oxalic Acid |
1.039 |
3 |
7 |
|
|
1.039 |
4 |
8 |
CF3COOH |
trifluoroacetic acid |
1.008 |
3 |
8 |
C4H6O2 |
Crotonic Acid |
1.006 |
5 |
12 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.522 |
5 |
8 |
CH3CH(NH2)COOH |
Alanine |
1.116 |
5 |
13 |
NH2CH2CH2COOH |
β–alanine |
1.112 |
5 |
13 |
CH3NHCH2COOH |
Sarcosine |
1.103 |
5 |
13 |
C3H8O3 |
1,2,3-Propanetriol |
1.001 |
9 |
10 |
|
|
0.998 |
11 |
12 |
|
|
1.029 |
13 |
14 |
C5H10O |
Cyclopentanol |
1.003 |
15 |
16 |
C4H10O2 |
1,3-Butanediol |
1.003 |
1 |
2 |
|
|
1.002 |
3 |
4 |
C4H10O2 |
1,4-Butanediol |
1.002 |
1 |
7 |
|
|
1.002 |
2 |
8 |
C5H12O |
1-Pentanol |
1.002 |
1 |
2 |
C5H12O |
1-Butanol, 3-methyl- |
1.003 |
15 |
16 |
C5H12O |
1-Butanol, 2-methyl- |
1.001 |
5 |
6 |
C5H5NO |
3-Pyridinol |
1.003 |
7 |
12 |
C5H5NO |
2-Pyridinol |
1.010 |
7 |
12 |
C6H5OH |
phenol |
1.002 |
7 |
8 |
HO2CCHNH2CH2OH |
Serine |
0.999 |
2 |
8 |
|
|
0.996 |
6 |
12 |
C5H9NO2 |
Proline |
0.999 |
8 |
17 |
C6H12O2 |
Hexanoic acid |
1.009 |
7 |
20 |
C6H5COOH |
benzoic acid |
1.007 |
9 |
15 |
C6H12O6 |
Inositol |
1.005 |
7 |
19 |
|
|
1.005 |
8 |
20 |
|
|
1.005 |
9 |
21 |
|
|
1.005 |
10 |
22 |
|
|
1.005 |
11 |
23 |
|
|
1.005 |
12 |
24 |