Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO |
Carbon monoxide |
1.170 |
1 |
2 |
HCO |
Formyl radical |
1.217 |
1 |
3 |
H2CO |
Formaldehyde |
1.244 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.398 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.452 |
1 |
2 |
CO2 |
Carbon dioxide |
1.198 |
1 |
2 |
|
|
1.198 |
1 |
3 |
OCS |
Carbonyl sulfide |
1.194 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.193 |
1 |
2 |
HNCO |
Isocyanic acid |
1.214 |
3 |
4 |
HOCN |
cyanic acid |
1.328 |
2 |
3 |
HCCO |
ketenyl radical |
1.230 |
1 |
3 |
HFCO |
formyl fluoride |
1.213 |
1 |
2 |
HCOOH |
Formic acid |
1.379 |
1 |
2 |
|
|
1.238 |
1 |
3 |
CH2O2 |
Dioxirane |
1.449 |
1 |
4 |
|
|
1.449 |
1 |
5 |
CH2CO |
Ketene |
1.203 |
2 |
3 |
HCCOH |
ethynol |
1.341 |
1 |
3 |
CHONH2 |
formamide |
1.253 |
1 |
2 |
CH3OO |
methylperoxy radical |
1.480 |
1 |
2 |
CH3CO |
Acetyl radical |
1.223 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.248 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.485 |
1 |
2 |
|
|
1.485 |
1 |
3 |
CH2CHOH |
ethenol |
1.396 |
2 |
3 |
CH3OOH |
Methyl peroxide |
1.450 |
1 |
2 |
H2OCH3OH |
water methanol dimer |
1.457 |
3 |
6 |
CH3CH2OH |
Ethanol |
1.461 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.444 |
1 |
2 |
|
|
1.444 |
1 |
3 |
CF2O |
Carbonic difluoride |
1.204 |
1 |
2 |
CCl2O |
Phosgene |
1.211 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.244 |
1 |
5 |
|
|
1.244 |
2 |
6 |
CH3ONO |
Methyl nitrite |
1.475 |
1 |
2 |
CH3COF |
Acetyl fluoride |
1.218 |
1 |
3 |
CH3COCl |
Acetyl Chloride |
1.220 |
1 |
3 |
HCOOHH2O |
Formic acid water dimer |
1.256 |
4 |
5 |
|
|
1.352 |
2 |
4 |
H2OHCOOH |
Water formic acid dimer 1 |
1.237 |
6 |
7 |
|
|
1.395 |
3 |
6 |
H2OHCOOH |
Water formic acid dimer 2 |
1.371 |
5 |
6 |
|
|
1.246 |
3 |
5 |
NH2CONH2 |
Urea |
1.262 |
1 |
2 |
CH3COOH |
Acetic acid |
1.244 |
2 |
3 |
|
|
1.392 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.251 |
1 |
4 |
C3H4O |
2-Propyn-1-ol |
1.460 |
1 |
4 |
CH3OCHO |
methyl formate |
1.469 |
1 |
2 |
|
|
1.242 |
3 |
4 |
|
|
1.372 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.435 |
1 |
3 |
|
|
1.250 |
2 |
4 |
C3H4O |
Cyclopropanone |
1.236 |
1 |
2 |
C3H4O |
Methylketene |
1.207 |
1 |
4 |
C3H4O |
allenol |
1.408 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.260 |
2 |
4 |
CH3COCH3 |
Acetone |
1.253 |
1 |
2 |
C3H6O |
Propylene oxide |
1.493 |
1 |
6 |
|
|
1.488 |
1 |
8 |
CH3CH2CHO |
Propanal |
1.248 |
3 |
4 |
H2OCH3OCH3 |
water dimethylether dimer |
1.449 |
3 |
4 |
|
|
1.449 |
3 |
5 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.469 |
1 |
4 |
C3O2 |
Carbon suboxide |
1.201 |
2 |
4 |
|
|
1.201 |
3 |
5 |
C3H3NO |
Isoxazole |
3.318 |
3 |
5 |
CH3NO3 |
Methyl nitrate |
1.471 |
4 |
5 |
C3H4O2 |
β–Propiolactone |
1.224 |
2 |
3 |
|
|
1.419 |
1 |
2 |
|
|
1.506 |
1 |
7 |
C3H4O2 |
2-Propenoic acid |
1.391 |
1 |
4 |
|
|
1.249 |
3 |
4 |
C4H4O |
Furan |
1.392 |
1 |
2 |
|
|
1.392 |
1 |
3 |
C3H4O2 |
propanedial |
1.247 |
2 |
4 |
|
|
1.247 |
3 |
5 |
C3H4O2 |
propenalol |
1.282 |
2 |
4 |
|
|
1.351 |
3 |
5 |
H2NCH2COOH |
Glycine |
1.244 |
1 |
2 |
|
|
1.389 |
1 |
3 |
CH2CHCONH2 |
Acrylamide |
1.263 |
2 |
4 |
CH3OCH2CN |
Methoxyacetonitrile |
1.454 |
1 |
2 |
|
|
1.441 |
2 |
3 |
C3H5ClO |
Oxirane, (chloromethyl)- |
1.491 |
3 |
5 |
|
|
1.490 |
4 |
5 |
CH3COOCH3 |
methyl acetate |
1.247 |
2 |
3 |
|
|
1.386 |
2 |
4 |
|
|
1.465 |
4 |
5 |
CH2CHOCHCH2 |
Vinyl ether |
1.397 |
1 |
2 |
|
|
1.397 |
1 |
3 |
C2H6N2O |
Urea, methyl- |
1.266 |
7 |
11 |
C3H6O2 |
1,3-Dioxolane |
1.453 |
1 |
4 |
|
|
1.444 |
1 |
5 |
|
|
1.470 |
2 |
4 |
|
|
1.463 |
3 |
5 |
C4H6O |
Cyclobutanone |
1.239 |
1 |
2 |
C4H6O |
Furan, 2,3-dihydro- |
1.401 |
4 |
5 |
|
|
1.484 |
5 |
11 |
C4H6O |
Furan, 2,5-dihydro- |
1.466 |
1 |
2 |
|
|
1.466 |
1 |
5 |
CHOCHCHCH3 |
2-Butenal |
1.255 |
4 |
5 |
C4H6O |
cis-2-butenal |
1.257 |
1 |
5 |
C3H7NO |
Propanamide |
1.260 |
4 |
5 |
C3H8O2 |
Propylene glycol |
1.458 |
1 |
8 |
|
|
1.465 |
3 |
5 |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
1.248 |
11 |
13 |
CH3COCH2CH3 |
2-Butanone |
1.254 |
2 |
5 |
C3H8O2 |
Methane, dimethoxy- |
1.429 |
1 |
4 |
|
|
1.429 |
1 |
5 |
|
|
1.446 |
4 |
6 |
|
|
1.446 |
5 |
7 |
C2H3OC2H5 |
Ethene, ethoxy- |
1.393 |
4 |
6 |
|
|
1.461 |
6 |
7 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
1.450 |
1 |
5 |
|
|
1.407 |
5 |
10 |
CHOCH2CH2CH3 |
Butanal |
1.249 |
11 |
13 |
C4H8O |
Cyclobutanol |
1.445 |
1 |
5 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.472 |
3 |
12 |
C4H10O |
Ethoxy ethane |
1.453 |
1 |
2 |
|
|
1.453 |
1 |
3 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.476 |
1 |
15 |
C4H10O |
1-Propanol, 2-methyl- |
1.458 |
2 |
5 |
C4H10O |
Propane, 2-methoxy- |
1.446 |
1 |
5 |
|
|
1.467 |
5 |
14 |
C4H10O |
2-Butanol, (.+/-.)- |
1.470 |
1 |
6 |
C2H3NO3 |
Oxamic acid |
1.248 |
1 |
4 |
|
|
1.363 |
1 |
5 |
|
|
1.251 |
2 |
3 |
C2H4N2O2 |
Oxalamide |
1.262 |
1 |
3 |
|
|
1.262 |
2 |
4 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
1.220 |
5 |
6 |
|
|
1.438 |
4 |
5 |
|
|
1.452 |
4 |
10 |
C4H5NO |
Isoxazole, 5-methyl- |
1.390 |
5 |
6 |
C4H5NO |
3-Methylisoxazole |
1.382 |
5 |
6 |
C3H5ClO2 |
Carbonochloridic acid, ethyl ester |
1.487 |
1 |
4 |
|
|
1.350 |
1 |
11 |
|
|
1.219 |
9 |
11 |
C4H6O2 |
2-Propenoic acid, methyl ester |
1.463 |
4 |
5 |
|
|
1.385 |
5 |
7 |
|
|
1.251 |
6 |
7 |
C3H6O3 |
1,3,5-Trioxane |
1.449 |
1 |
4 |
|
|
1.449 |
1 |
5 |
|
|
1.449 |
2 |
4 |
|
|
1.449 |
2 |
6 |
|
|
1.449 |
3 |
5 |
|
|
1.449 |
3 |
6 |
C2H6O3S |
Sulfurous acid, dimethyl ester |
1.465 |
3 |
5 |
|
|
1.465 |
4 |
6 |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
1.247 |
1 |
11 |
C4H6OS |
Dihydro-2-(3H)-thiophenone |
1.238 |
10 |
11 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
1.402 |
3 |
6 |
C4H6OS |
2,5-dihydrothiophene-3-ol |
1.395 |
3 |
6 |
C4H6OS |
4,5-dihydrothiophene-2-ol |
1.386 |
2 |
6 |
C4H6OS |
2,3-dihydrothiophene-2-ol |
1.440 |
2 |
6 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.271 |
4 |
5 |
NH2COOC2H5 |
Urethane |
1.466 |
5 |
8 |
|
|
1.244 |
12 |
13 |
|
|
1.393 |
8 |
12 |
CH3CH(NH2)COOH |
Alanine |
1.371 |
4 |
5 |
|
|
1.241 |
4 |
6 |
C4H7NO |
Methacrylamide |
1.103 |
4 |
5 |
NH2CH2CH2COOH |
β–alanine |
1.372 |
4 |
5 |
|
|
1.243 |
4 |
6 |
CH3NHCH2COOH |
Sarcosine |
1.374 |
4 |
5 |
|
|
1.240 |
4 |
6 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
1.489 |
2 |
11 |
C4H7NO |
2-Pyrrolidinone |
1.257 |
2 |
6 |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
1.481 |
2 |
5 |
|
|
1.411 |
5 |
6 |
C3H8O3 |
1,2,3-Propanetriol |
1.466 |
3 |
12 |
|
|
1.454 |
5 |
14 |
|
|
1.461 |
8 |
10 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
1.396 |
2 |
14 |
|
|
1.465 |
13 |
14 |
C4H8O2 |
1,4-Dioxane |
1.460 |
1 |
6 |
|
|
1.460 |
2 |
6 |
|
|
1.460 |
3 |
5 |
|
|
1.460 |
4 |
5 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
1.462 |
5 |
7 |
|
|
1.453 |
5 |
8 |
|
|
1.467 |
7 |
12 |
|
|
1.461 |
8 |
9 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
1.268 |
2 |
3 |
NH2CONHC2H5 |
Urea, ethyl- |
1.266 |
13 |
14 |
C4H8O2 |
Ethene, 1,1-dimethoxy- |
1.380 |
2 |
5 |
|
|
1.380 |
2 |
6 |
|
|
1.448 |
5 |
7 |
|
|
1.448 |
6 |
8 |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
1.480 |
1 |
4 |
|
|
1.410 |
4 |
14 |
C4H8OS |
s-Ethyl thioacetate |
1.243 |
1 |
2 |
C4H9NO |
Butanamide |
1.261 |
14 |
15 |
C4H9NO |
Propanamide, 2-methyl- |
1.261 |
13 |
14 |
C4H9ClO |
1-Chloro-2-ethoxyethane |
1.449 |
3 |
6 |
|
|
1.457 |
5 |
6 |
C5H10O |
3-Pentanone |
1.254 |
1 |
2 |
C5H10O |
Cyclopentanol |
1.460 |
14 |
16 |
C5H10O |
2-Pentanone |
1.254 |
4 |
6 |
C4H10O2 |
1,3-Butanediol |
1.470 |
1 |
9 |
|
|
1.462 |
3 |
14 |
C5H10O |
Pentanal |
1.249 |
1 |
6 |
C4H10O2 |
1,4-Butanediol |
1.460 |
1 |
3 |
|
|
1.460 |
2 |
4 |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
1.445 |
1 |
4 |
|
|
1.450 |
1 |
5 |
|
|
1.445 |
2 |
3 |
|
|
1.450 |
2 |
6 |
C5H10O |
2H-Pyran, tetrahydro- |
1.457 |
1 |
7 |
|
|
1.457 |
1 |
8 |
C4H10O2 |
1,1-Dimethoxyethane |
1.445 |
1 |
3 |
|
|
1.442 |
1 |
5 |
|
|
1.445 |
2 |
4 |
|
|
1.442 |
2 |
5 |
C5H10O |
2-Butanone, 3-methyl- |
1.255 |
1 |
2 |
C5H10O |
Oxetane, 3,3-dimethyl- |
1.488 |
10 |
16 |
|
|
1.488 |
11 |
16 |
C5H12O |
1-Pentanol |
1.460 |
1 |
3 |
C5H12O |
1-Butanol, 3-methyl- |
1.463 |
14 |
16 |
C5H12O |
1-Butanol, 2-methyl- |
1.461 |
5 |
7 |
C5H12O |
2-Butanol, 3-methyl- |
1.469 |
9 |
11 |
C5H12O |
Butane, 1-methoxy- |
1.444 |
3 |
4 |
|
|
1.452 |
4 |
5 |
C5H12O |
Propane, 1-ethoxy- |
1.452 |
5 |
8 |
|
|
1.451 |
8 |
9 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
1.476 |
1 |
2 |
|
|
1.445 |
1 |
4 |
C5H12O |
2-Pentanol |
1.469 |
5 |
7 |
C5H5NO |
3-Pyridinol |
1.395 |
3 |
7 |
C5H5NO |
2-Pyridinol |
1.384 |
2 |
7 |
C5H5NO |
4-Pyridinol |
1.392 |
4 |
7 |
C5H5NO |
3(2H)-Pyridinone |
1.260 |
3 |
7 |
C5H5NO |
3(6H)-Pyridinone |
1.261 |
3 |
7 |
C5H5NO |
3(4H)-Pyridinone |
1.258 |
3 |
7 |
C5H5NO |
2(5H)-Pyridinone |
1.251 |
2 |
7 |
C5H5NO |
2(3H)-Pyridinone |
1.249 |
2 |
7 |
C5H5NO |
4(3H)-Pryidinone |
1.260 |
4 |
7 |
C5H5NO |
4(1H)-Pryidinone |
1.273 |
4 |
7 |
C5H5NO |
2(1H)-Pyridinone |
1.266 |
2 |
7 |
C6H5OH |
phenol |
1.402 |
1 |
7 |
C6H6O |
2,4-Cyclohexadienone |
1.264 |
1 |
7 |
C6H10O |
cyclohexanone |
1.255 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.251 |
7 |
8 |
C6H5OCH3 |
Anisole |
1.397 |
1 |
7 |
|
|
1.446 |
7 |
8 |