Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
|
1.093 |
-0.437 |
5 |
13 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
|
1.636 |
-0.168 |
8 |
9 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
|
1.636 |
-0.168 |
5 |
8 |
B2 |
Boron diatomic |
rBB |
1.590 |
|
1.434 |
-0.156 |
1 |
2 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
|
2.144 |
-0.102 |
1 |
2 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
1.977 |
-0.101 |
1 |
2 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
|
1.645 |
-0.077 |
1 |
2 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
|
1.524 |
-0.052 |
11 |
15 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
±0.003 |
1.464 |
-0.051 |
4 |
5 |
C2Cl2 |
dichloroacetylene |
rC#C |
1.246 |
±0.030 |
1.195 |
-0.051 |
1 |
2 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
|
1.513 |
-0.047 |
3 |
5 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
|
1.352 |
-0.046 |
2 |
6 |
C6H6 |
Fulvene |
rCH |
1.130 |
±0.030 |
1.084 |
-0.046 |
2 |
7 |
C4H6 |
Methylenecyclopropane |
rCC |
1.457 |
|
1.412 |
-0.045 |
2 |
5 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
|
2.135 |
-0.045 |
1 |
2 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
|
1.359 |
-0.043 |
1 |
4 |
NH2F |
monofluoroamine |
rNF |
1.433 |
|
1.393 |
-0.040 |
1 |
2 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.536 |
|
1.496 |
-0.040 |
1 |
5 |
C5H8O |
Methyl cyclopropyl ketone |
rCH |
1.126 |
|
1.088 |
-0.038 |
3 |
7 |
C4H10O |
Ethoxy ethane |
rCH |
1.100 |
|
1.062 |
-0.038 |
2 |
6 |
C6H5OCH3 |
Anisole |
rCO |
1.399 |
|
1.361 |
-0.038 |
1 |
7 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.472 |
|
1.435 |
-0.037 |
6 |
8 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.560 |
-0.036 |
2 |
5 |
C5H10 |
2-Pentene, (Z)- |
rCC |
1.561 |
|
1.531 |
-0.030 |
1 |
5 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.383 |
-0.029 |
1 |
2 |
C6H8 |
(Z)-hexa-1,3,5-triene |
rC=C |
1.368 |
|
1.339 |
-0.029 |
1 |
2 |
C4H10O |
Ethoxy ethane |
rCH |
1.092 |
|
1.065 |
-0.027 |
4 |
10 |
As2 |
Arsenic diatomic |
rAs#As |
2.103 |
|
2.077 |
-0.026 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCH |
1.132 |
|
1.106 |
-0.026 |
1 |
3 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
|
1.380 |
-0.025 |
1 |
2 |
C9H8 |
Indene |
rCC |
1.415 |
±0.170 |
1.390 |
-0.025 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCH |
1.112 |
|
1.087 |
-0.025 |
1 |
5 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
rCC |
1.514 |
|
1.489 |
-0.025 |
3 |
9 |
C3F6 |
hexafluoropropene |
rCF |
1.329 |
±0.003 |
1.305 |
-0.024 |
1 |
4 |
C4H5NO |
3-Methylisoxazole |
rCC |
1.514 |
|
1.489 |
-0.024 |
1 |
8 |
C7H16 |
heptane |
rCH |
1.121 |
±0.007 |
1.097 |
-0.024 |
1 |
8 |
ScH |
Scandium monohydride |
rScH |
1.775 |
±0.000 |
1.752 |
-0.024 |
1 |
2 |
C4H5NO |
Isoxazole, 5-methyl- |
rCC |
1.505 |
|
1.482 |
-0.023 |
1 |
5 |
C4H6 |
Bicyclo[1.1.0]butane |
rCC |
1.497 |
|
1.474 |
-0.023 |
1 |
2 |
N2O3 |
Dinitrogen trioxide |
rN=O |
1.217 |
|
1.194 |
-0.023 |
2 |
5 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.947 |
-0.022 |
1 |
3 |
CH2NN |
diazomethane |
rC=N |
1.300 |
|
1.278 |
-0.022 |
1 |
2 |
Si(CH3)4 |
tetramethylsilane |
rCH |
1.115 |
±7.000 |
1.093 |
-0.022 |
2 |
6 |
C4H10O |
Ethoxy ethane |
rCH |
1.090 |
|
1.068 |
-0.022 |
4 |
12 |
C3H8O2 |
1,3-Propanediol |
rOH |
0.980 |
|
0.958 |
-0.022 |
6 |
8 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.095 |
-0.022 |
1 |
5 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.415 |
±0.005 |
1.394 |
-0.021 |
1 |
2 |
CH3OCl |
methyl hypochlorite |
rCH |
1.111 |
±0.018 |
1.090 |
-0.021 |
3 |
4 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
|
1.492 |
-0.021 |
9 |
10 |
C6H12 |
(E)-3-methylpent-2-ene |
rCC |
1.551 |
|
1.531 |
-0.020 |
9 |
12 |
C6H5OCH3 |
Anisole |
rCO |
1.433 |
|
1.413 |
-0.020 |
7 |
8 |
C4H4N2 |
1,3-Diazine |
rC:N |
1.350 |
|
1.330 |
-0.020 |
3 |
5 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
|
1.542 |
-0.019 |
1 |
2 |
C5H9N |
Pentanenitrile |
rCC |
1.478 |
|
1.459 |
-0.019 |
4 |
6 |
C4H8O2 |
Ethyl acetate |
rCH |
1.105 |
|
1.087 |
-0.018 |
1 |
7 |
C3H5ClO |
Oxirane, (chloromethyl)- |
rCC |
1.475 |
|
1.457 |
-0.018 |
3 |
4 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.336 |
-0.018 |
1 |
2 |
CH2NN |
diazomethane |
rCH |
1.075 |
|
1.057 |
-0.018 |
1 |
4 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.199 |
-0.018 |
1 |
2 |
N(CH3)3 |
Trimethylamine |
rCH |
1.109 |
|
1.091 |
-0.018 |
2 |
8 |
C6H8 |
(Z)-hexa-1,3,5-triene |
rCH |
1.104 |
|
1.087 |
-0.017 |
1 |
7 |
CH3COCl |
Acetyl Chloride |
rCH |
1.105 |
|
1.088 |
-0.017 |
2 |
5 |
C2H5F |
fluoroethane |
rCF |
1.398 |
±0.007 |
1.381 |
-0.017 |
1 |
3 |
CH2FCl |
fluorochloromethane |
rCF |
1.370 |
±0.001 |
1.354 |
-0.016 |
1 |
2 |
C6H6 |
Fulvene |
rC=C |
1.349 |
±0.002 |
1.332 |
-0.016 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCC |
1.531 |
|
1.515 |
-0.016 |
1 |
2 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
rCC |
1.518 |
|
1.502 |
-0.016 |
3 |
7 |
P2 |
Phosphorus diatomic |
rP#P |
1.893 |
|
1.877 |
-0.016 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.315 |
-0.016 |
1 |
2 |
C5H5N |
Pyridine |
rC:C |
1.400 |
|
1.385 |
-0.015 |
2 |
5 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
±0.015 |
1.452 |
-0.015 |
1 |
2 |
C5H12O |
Butane, 1-methoxy- |
rCO |
1.415 |
|
1.400 |
-0.015 |
3 |
4 |
D2 |
Deuterium diatomic |
rDD |
0.742 |
|
0.726 |
-0.015 |
1 |
2 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.530 |
|
1.515 |
-0.015 |
1 |
3 |
HD |
Deuterium hydride |
rDH |
0.741 |
|
0.726 |
-0.015 |
1 |
2 |
C3H8O2 |
Methane, dimethoxy- |
rCO |
1.432 |
|
1.417 |
-0.015 |
4 |
6 |
C5H8 |
Ethenylcyclopropane |
rCH |
1.099 |
|
1.084 |
-0.015 |
1 |
6 |
CFCl3 |
Trichloromonofluoromethane |
rCF |
1.345 |
±0.003 |
1.331 |
-0.014 |
1 |
2 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.457 |
-0.014 |
1 |
2 |
C5H6 |
1-Buten-3-yne, 2-methyl- |
rCC |
1.445 |
|
1.431 |
-0.014 |
7 |
8 |
N3 |
azide radical |
rNN |
1.181 |
|
1.167 |
-0.014 |
1 |
2 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.638 |
-0.014 |
1 |
2 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
|
1.526 |
-0.014 |
1 |
2 |
CH2CCHCH3 |
1,2-Butadiene |
rC=C |
1.314 |
|
1.301 |
-0.013 |
1 |
2 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
±0.004 |
1.375 |
-0.013 |
1 |
4 |
CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.090 |
-0.013 |
1 |
6 |
C6H6 |
Fulvene |
rC=C |
1.355 |
±0.004 |
1.342 |
-0.013 |
3 |
5 |
C3H6O |
Propylene oxide |
rCC |
1.513 |
|
1.500 |
-0.013 |
2 |
6 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.512 |
-0.013 |
1 |
2 |
C2- |
carbon diatomic anion |
rC#C |
1.268 |
±0.000 |
1.256 |
-0.013 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.159 |
-0.013 |
1 |
2 |
HNO3 |
Nitric acid |
rNO |
1.406 |
|
1.394 |
-0.012 |
1 |
2 |
ClCN |
chlorocyanogen |
rC#N |
1.161 |
|
1.148 |
-0.012 |
2 |
3 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.142 |
-0.012 |
1 |
2 |
CH3ONO |
Methyl nitrite |
rCH |
1.102 |
|
1.090 |
-0.012 |
1 |
4 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.241 |
-0.011 |
1 |
2 |
HClO4 |
perchloric acid |
rOH |
0.980 |
|
0.969 |
-0.011 |
3 |
6 |
H2CSe |
Selenoformaldehyde |
rC=Se |
1.753 |
|
1.742 |
-0.011 |
1 |
2 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.314 |
-0.011 |
1 |
2 |
C5H8 |
Cyclopentene |
rCC |
1.518 |
|
1.507 |
-0.011 |
2 |
4 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.148 |
-0.011 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rCC |
1.506 |
|
1.495 |
-0.011 |
1 |
2 |
C8H8 |
cubane |
rCH |
1.097 |
|
1.087 |
-0.010 |
1 |
9 |
CSe |
Carbon monoselenide |
rC=Se |
1.676 |
±0.000 |
1.666 |
-0.010 |
1 |
2 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.197 |
-0.010 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rC=O |
1.187 |
|
1.177 |
-0.010 |
1 |
3 |
NF |
nitrogen fluoride |
rNF |
1.317 |
|
1.307 |
-0.010 |
1 |
2 |
HCCl |
Chloromethylene |
rCH |
1.119 |
±0.036 |
1.109 |
-0.010 |
1 |
3 |
CHF2Cl |
difluorochloromethane |
rCF |
1.350 |
±0.010 |
1.340 |
-0.010 |
1 |
4 |
N2O3 |
Dinitrogen trioxide |
rN=O |
1.142 |
|
1.132 |
-0.010 |
1 |
3 |
C3H3NO |
Oxazole |
rCO |
1.357 |
±0.003 |
1.348 |
-0.010 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.963 |
-0.010 |
1 |
2 |
C6H5OH |
phenol |
rC:C |
1.398 |
|
1.388 |
-0.010 |
1 |
2 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
|
1.005 |
-0.009 |
1 |
2 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
rCC |
1.508 |
|
1.499 |
-0.009 |
2 |
6 |
C5H8 |
1,3-Butadiene, 2-methyl- |
rCC |
1.512 |
|
1.503 |
-0.009 |
2 |
5 |
CH3NO3 |
Methyl nitrate |
rCH |
1.095 |
|
1.086 |
-0.009 |
5 |
8 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.191 |
-0.009 |
1 |
5 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.215 |
-0.009 |
1 |
2 |
BH+ |
boron monohydride cation |
rBH |
1.215 |
|
1.206 |
-0.009 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
rCH |
1.090 |
|
1.081 |
-0.009 |
1 |
4 |
CH3OCH3 |
Dimethyl ether |
rCO |
1.411 |
±0.001 |
1.403 |
-0.008 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.107 |
-0.008 |
3 |
10 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.089 |
-0.008 |
1 |
2 |
CH3OCHO |
methyl formate |
rCO |
1.437 |
|
1.429 |
-0.008 |
1 |
2 |
C8H8 |
cyclooctatetraene |
rC=C |
1.337 |
±0.001 |
1.329 |
-0.008 |
1 |
2 |
CH3NC |
methyl isocyanide |
rCN |
1.426 |
±0.003 |
1.418 |
-0.008 |
1 |
2 |
CN- |
cyanide anion |
rC#N |
1.177 |
±0.004 |
1.169 |
-0.008 |
1 |
2 |
FNO2 |
Nitryl fluoride |
rN=O |
1.180 |
±0.005 |
1.172 |
-0.008 |
1 |
3 |
CH3SeH |
Methane selenol |
rSeH |
1.473 |
±0.020 |
1.465 |
-0.008 |
1 |
3 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.095 |
-0.008 |
1 |
3 |
CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.097 |
-0.008 |
2 |
8 |
C3H3NO |
Oxazole |
rCO |
1.370 |
±0.002 |
1.362 |
-0.008 |
1 |
5 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.010 |
-0.008 |
2 |
6 |
CSe2 |
Carbon diselenide |
rC=Se |
1.692 |
±0.000 |
1.685 |
-0.007 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.502 |
-0.007 |
2 |
3 |
N2O3 |
Dinitrogen trioxide |
rN=O |
1.202 |
|
1.195 |
-0.007 |
2 |
4 |
CH3CH2OH |
Ethanol |
rCH |
1.098 |
|
1.091 |
-0.007 |
1 |
6 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.196 |
-0.007 |
1 |
2 |
C7H16 |
heptane |
rCC |
1.534 |
|
1.527 |
-0.007 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.270 |
-0.007 |
1 |
2 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCH |
1.087 |
|
1.080 |
-0.007 |
11 |
12 |
C4H5N |
(E)-2-Butenenitrile |
rCC |
1.432 |
|
1.426 |
-0.006 |
8 |
10 |
C5H8 |
Cyclobutane, methylene- |
rCC |
1.524 |
|
1.518 |
-0.006 |
1 |
3 |
C4H4N2 |
Succinonitrile |
rCC |
1.465 |
|
1.459 |
-0.006 |
1 |
3 |
CCl2O |
Phosgene |
rC=O |
1.177 |
|
1.170 |
-0.006 |
1 |
2 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.783 |
-0.006 |
1 |
2 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.544 |
|
1.538 |
-0.006 |
3 |
4 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.469 |
-0.006 |
1 |
2 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.084 |
-0.006 |
1 |
3 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.156 |
-0.006 |
2 |
3 |
C6H8 |
(Z)-hexa-1,3,5-triene |
rC=C |
1.337 |
|
1.331 |
-0.006 |
3 |
5 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.023 |
-0.006 |
1 |
2 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.485 |
-0.006 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.536 |
|
1.530 |
-0.006 |
1 |
2 |
CH3CH(CH3)CH3 |
Isobutane |
rCH |
1.100 |
|
1.094 |
-0.006 |
3 |
6 |
C4H4N2 |
1,3-Diazine |
rCH |
1.087 |
|
1.081 |
-0.006 |
1 |
7 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.683 |
-0.005 |
1 |
2 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
±0.001 |
1.529 |
-0.005 |
1 |
2 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.092 |
|
1.087 |
-0.005 |
1 |
3 |
COBr2 |
Carbonic dibromide |
rC=O |
1.172 |
±0.003 |
1.167 |
-0.005 |
1 |
2 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.565 |
|
1.560 |
-0.005 |
3 |
4 |
HNCO |
Isocyanic acid |
rC=O |
1.164 |
|
1.158 |
-0.005 |
3 |
4 |
C6H10 |
1-Butyne, 3,3-dimethyl- |
rC#C |
1.209 |
±0.001 |
1.204 |
-0.005 |
1 |
6 |
C4H8O2 |
Ethyl acetate |
rCC |
1.515 |
|
1.510 |
-0.005 |
5 |
6 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.082 |
|
1.077 |
-0.005 |
1 |
2 |
NS+ |
nitrogen sulfide cation |
rNS |
1.440 |
|
1.435 |
-0.005 |
1 |
2 |
CH3OCHO |
methyl formate |
rCO |
1.334 |
|
1.329 |
-0.005 |
2 |
3 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.085 |
-0.005 |
1 |
4 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.098 |
|
1.093 |
-0.005 |
3 |
7 |
C6H12 |
Cyclohexane |
rCH |
1.101 |
|
1.096 |
-0.005 |
1 |
7 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.475 |
-0.005 |
1 |
2 |
C3H7SH |
1-Propanethiol |
rCC |
1.529 |
|
1.524 |
-0.005 |
7 |
10 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.526 |
-0.005 |
1 |
2 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.083 |
|
1.078 |
-0.005 |
5 |
6 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.260 |
-0.005 |
1 |
2 |
CS |
carbon monosulfide |
rC#S |
1.535 |
|
1.530 |
-0.005 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.091 |
-0.005 |
1 |
5 |
C4H8O2 |
Ethyl acetate |
rCC |
1.508 |
|
1.503 |
-0.005 |
1 |
2 |
CH3NC |
methyl isocyanide |
rCH |
1.094 |
|
1.089 |
-0.005 |
1 |
4 |
C6H10 |
1-Butyne, 3,3-dimethyl- |
rCH |
1.056 |
±0.001 |
1.051 |
-0.005 |
6 |
7 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.965 |
-0.005 |
1 |
2 |
C4H6 |
Cyclobutene |
rCC |
1.517 |
|
1.513 |
-0.004 |
1 |
3 |
CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.092 |
-0.004 |
1 |
5 |
H2CSe |
Selenoformaldehyde |
rHC |
1.090 |
|
1.086 |
-0.004 |
1 |
3 |
C3F6 |
hexafluoropropene |
rC=C |
1.329 |
±0.003 |
1.325 |
-0.004 |
1 |
2 |
CH3ONO |
Methyl nitrite |
rCO |
1.437 |
|
1.433 |
-0.004 |
1 |
2 |
CH3ONO |
Methyl nitrite |
rCH |
1.090 |
|
1.086 |
-0.004 |
1 |
3 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.110 |
-0.004 |
1 |
4 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
rCH |
1.088 |
|
1.084 |
-0.004 |
2 |
3 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.431 |
-0.004 |
1 |
2 |
CP |
Carbon monophosphide |
rC#P |
1.562 |
|
1.558 |
-0.004 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.098 |
|
1.094 |
-0.004 |
2 |
6 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.080 |
|
1.076 |
-0.004 |
3 |
4 |
CH3ONO |
Methyl nitrite |
rN=O |
1.182 |
|
1.178 |
-0.004 |
6 |
7 |
C5H5N |
Pyridine |
rC:C |
1.390 |
|
1.386 |
-0.004 |
3 |
5 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.603 |
-0.004 |
1 |
2 |
C4H6S |
Thiophene, 2,5-dihydro- |
rCH |
1.095 |
|
1.092 |
-0.003 |
2 |
6 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.079 |
-0.003 |
1 |
4 |
BeO |
beryllium oxide |
rBe=O |
1.331 |
|
1.327 |
-0.003 |
1 |
2 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.112 |
-0.003 |
1 |
2 |
CH3NO3 |
Methyl nitrate |
rCH |
1.088 |
|
1.085 |
-0.003 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
rCO |
1.345 |
|
1.342 |
-0.003 |
2 |
3 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.082 |
-0.003 |
1 |
2 |
CH3NO |
nitrosomethane |
rCH |
1.094 |
|
1.091 |
-0.003 |
1 |
4 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.317 |
-0.003 |
1 |
3 |
C6H8 |
1,4-Cyclohexadiene |
rCH |
1.100 |
|
1.097 |
-0.003 |
1 |
11 |
CH3NC |
methyl isocyanide |
rC#N |
1.166 |
±0.003 |
1.163 |
-0.003 |
2 |
3 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.202 |
-0.003 |
1 |
2 |
CH3OCHO |
methyl formate |
rCH |
1.101 |
|
1.098 |
-0.003 |
3 |
8 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.692 |
-0.003 |
1 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.090 |
-0.003 |
4 |
8 |
C5H10 |
Cyclopropane, 1,1-dimethyl- |
rCC |
1.514 |
|
1.511 |
-0.003 |
1 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.092 |
±0.007 |
1.090 |
-0.002 |
4 |
11 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
|
1.832 |
-0.002 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.092 |
-0.002 |
4 |
10 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.094 |
-0.002 |
1 |
4 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCH |
1.091 |
|
1.089 |
-0.002 |
2 |
5 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.126 |
-0.002 |
1 |
2 |
C4H6O |
Cyclobutanone |
rCC |
1.556 |
|
1.554 |
-0.002 |
3 |
5 |
C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.091 |
-0.002 |
1 |
5 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.372 |
-0.002 |
1 |
2 |
C4H6 |
Cyclobutene |
rCH |
1.094 |
|
1.092 |
-0.002 |
3 |
7 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.609 |
-0.002 |
1 |
2 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
±0.002 |
1.639 |
-0.002 |
1 |
3 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.090 |
|
1.088 |
-0.002 |
2 |
5 |
CH2FCl |
fluorochloromethane |
rCH |
1.090 |
±0.010 |
1.088 |
-0.002 |
1 |
4 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.084 |
-0.001 |
1 |
2 |
CF3COOH |
trifluoroacetic acid |
rC=O |
1.192 |
±0.003 |
1.191 |
-0.001 |
2 |
4 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.623 |
-0.001 |
1 |
2 |
C6H6 |
Fulvene |
rCC |
1.476 |
±0.008 |
1.475 |
-0.001 |
5 |
6 |
C10H8 |
naphthalene |
rC:C |
1.410 |
|
1.409 |
-0.001 |
2 |
3 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.081 |
-0.001 |
2 |
5 |
C4H8O2 |
Ethyl acetate |
rC=O |
1.203 |
|
1.202 |
-0.001 |
2 |
4 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.082 |
-0.001 |
1 |
4 |
C2HF3 |
Trifluoroethylene |
rCF |
1.316 |
±0.011 |
1.315 |
-0.001 |
1 |
3 |
C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.090 |
-0.001 |
1 |
6 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.639 |
-0.001 |
1 |
2 |
C4H6 |
Cyclobutene |
rCH |
1.083 |
|
1.082 |
-0.001 |
1 |
5 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.100 |
±0.003 |
1.099 |
-0.001 |
3 |
8 |
C3H4O |
Methylketene |
rCH |
1.083 |
|
1.082 |
-0.001 |
2 |
5 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.970 |
0.000 |
1 |
3 |
C6H5OH |
phenol |
rCO |
1.364 |
|
1.364 |
0.000 |
1 |
7 |
CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.523 |
0.000 |
1 |
2 |
C2H5F |
fluoroethane |
rCH |
1.095 |
±0.007 |
1.095 |
0.000 |
1 |
4 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCO |
1.416 |
|
1.416 |
0.000 |
1 |
5 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.957 |
0.000 |
1 |
2 |
SiN |
Silicon nitride |
rSiN |
1.575 |
|
1.575 |
0.000 |
1 |
2 |
C5H8 |
Ethenylcyclopropane |
rCC |
1.475 |
|
1.475 |
0.000 |
1 |
2 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.099 |
±0.001 |
1.099 |
0.000 |
2 |
6 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.709 |
0.000 |
1 |
3 |
CH2O2 |
Dioxirane |
rCH |
1.090 |
±0.002 |
1.090 |
0.000 |
1 |
2 |
CH3NO |
nitrosomethane |
rCH |
1.092 |
|
1.092 |
0.000 |
1 |
5 |
C6H5OH |
phenol |
rCH |
1.082 |
|
1.082 |
0.000 |
4 |
11 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
±0.014 |
1.091 |
0.000 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.099 |
±0.007 |
1.099 |
0.000 |
1 |
6 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.095 |
|
1.095 |
0.000 |
1 |
2 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.528 |
|
1.528 |
0.000 |
1 |
3 |
CH3CH(CH3)CH3 |
Isobutane |
rCH |
1.092 |
|
1.092 |
0.000 |
3 |
9 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.553 |
0.000 |
1 |
2 |
PH+ |
phosphorus monohydride cation |
rPH |
1.435 |
|
1.436 |
0.000 |
1 |
2 |
C5H10 |
2-Pentene, (Z)- |
rCH |
1.092 |
|
1.092 |
0.000 |
1 |
2 |
DF |
Hydrofluoric acid-d |
rDF |
0.917 |
±0.000 |
0.918 |
0.000 |
1 |
2 |
C3H7SH |
1-Propanethiol |
rCH |
1.090 |
|
1.090 |
0.000 |
8 |
10 |
CH3OCHO |
methyl formate |
rCH |
1.086 |
|
1.086 |
0.000 |
1 |
5 |
C6H12 |
Cyclohexane |
rCH |
1.093 |
|
1.094 |
0.001 |
1 |
13 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.502 |
0.001 |
1 |
2 |
C2H5F |
fluoroethane |
rCH |
1.091 |
±0.007 |
1.092 |
0.001 |
2 |
6 |
C2H5N |
Aziridine |
rCH |
1.083 |
|
1.084 |
0.001 |
3 |
5 |
C4H8O2 |
1,3-Dioxane |
rCO |
1.393 |
|
1.394 |
0.001 |
1 |
2 |
DO |
Hydroxyl-d |
rDO |
0.970 |
|
0.970 |
0.001 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCC |
1.526 |
|
1.527 |
0.001 |
1 |
2 |
NH+ |
imidogen cation |
rNH |
1.070 |
±0.001 |
1.071 |
0.001 |
1 |
2 |
MgO |
magnesium oxide |
rMgO |
1.749 |
|
1.750 |
0.001 |
1 |
2 |
C4H4N2 |
1,3-Diazine |
rC:N |
1.328 |
|
1.329 |
0.001 |
2 |
6 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.064 |
0.001 |
1 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCH |
1.092 |
|
1.093 |
0.001 |
3 |
6 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.965 |
0.001 |
1 |
2 |
C6H5OH |
phenol |
rCH |
1.084 |
|
1.085 |
0.001 |
2 |
9 |
C6H6 |
Fulvene |
rCH |
1.080 |
±0.005 |
1.081 |
0.001 |
5 |
11 |
HOBr |
Hypobromous acid |
rOH |
0.961 |
|
0.962 |
0.001 |
1 |
2 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
|
1.653 |
0.001 |
1 |
2 |
C2H5F |
fluoroethane |
rCH |
1.090 |
±0.007 |
1.091 |
0.001 |
2 |
7 |
C5H8O |
Methyl cyclopropyl ketone |
rCC |
1.510 |
|
1.511 |
0.001 |
2 |
3 |
C3H7SH |
1-Propanethiol |
rCH |
1.092 |
|
1.093 |
0.001 |
5 |
7 |
C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.089 |
0.001 |
1 |
6 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.076 |
0.001 |
4 |
7 |
CH3CH2Cl |
Ethyl chloride |
rCH |
1.086 |
|
1.088 |
0.001 |
2 |
7 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.082 |
|
1.083 |
0.001 |
1 |
4 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
±0.002 |
1.943 |
0.001 |
1 |
2 |
C2H5N |
Aziridine |
rCH |
1.084 |
|
1.085 |
0.001 |
3 |
6 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.918 |
0.001 |
1 |
2 |
C3H3NO |
Oxazole |
rCH |
1.073 |
±0.001 |
1.075 |
0.001 |
5 |
8 |
C5H7N |
Cyclobutanecarbonitrile |
rCC |
1.551 |
|
1.552 |
0.001 |
3 |
6 |
C4H10O |
Ethoxy ethane |
rCC |
1.517 |
|
1.519 |
0.002 |
2 |
4 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.294 |
0.002 |
1 |
2 |
C4H4N2 |
1,3-Diazine |
rCH |
1.082 |
|
1.084 |
0.002 |
2 |
8 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.077 |
0.002 |
2 |
6 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.269 |
0.002 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiH |
1.525 |
±0.005 |
1.527 |
0.002 |
1 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.094 |
0.002 |
1 |
3 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.089 |
0.002 |
1 |
2 |
CH3CH2Cl |
Ethyl chloride |
rCH |
1.090 |
|
1.093 |
0.002 |
1 |
3 |
C2H5F |
fluoroethane |
rCC |
1.505 |
±0.007 |
1.507 |
0.002 |
1 |
2 |
C6H6 |
Fulvene |
rCH |
1.078 |
±0.005 |
1.080 |
0.002 |
3 |
9 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.003 |
0.002 |
3 |
6 |
NH |
Imidogen |
rNH |
1.036 |
|
1.039 |
0.002 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.088 |
0.002 |
2 |
5 |
HCCCN |
Cyanoacetylene |
rCH |
1.062 |
±0.001 |
1.065 |
0.003 |
4 |
5 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.744 |
0.003 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.089 |
|
1.092 |
0.003 |
1 |
4 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCC |
1.516 |
|
1.519 |
0.003 |
10 |
13 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.085 |
0.003 |
1 |
3 |
NaF |
sodium fluoride |
rNaF |
1.926 |
±0.000 |
1.929 |
0.003 |
1 |
2 |
C5H10 |
Cyclopropane, 1,1-dimethyl- |
rCH |
1.080 |
|
1.083 |
0.003 |
2 |
6 |
C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.075 |
0.003 |
2 |
4 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.087 |
|
1.090 |
0.003 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.063 |
0.003 |
3 |
4 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
|
2.892 |
0.003 |
1 |
2 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.015 |
0.003 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.452 |
0.003 |
1 |
2 |
BH3 |
boron trihydride |
rBH |
1.190 |
|
1.193 |
0.003 |
1 |
2 |
C2 |
Carbon diatomic |
rC=C |
1.243 |
|
1.246 |
0.003 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
rCH |
1.079 |
|
1.082 |
0.003 |
2 |
5 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.086 |
±0.010 |
1.089 |
0.003 |
1 |
5 |
P2H4 |
Diphosphine |
rPH |
1.417 |
|
1.421 |
0.004 |
1 |
3 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.170 |
0.004 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.088 |
|
1.092 |
0.004 |
1 |
5 |
BS |
boron sulfide |
rBS |
1.609 |
|
1.613 |
0.004 |
1 |
2 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.501 |
0.004 |
1 |
2 |
C4H6O |
Cyclobutanone |
rCC |
1.527 |
|
1.531 |
0.004 |
2 |
3 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
|
0.944 |
0.004 |
1 |
3 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.904 |
0.004 |
1 |
2 |
SOCl2 |
thionyl chloride |
rS=O |
1.443 |
±0.006 |
1.447 |
0.004 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.092 |
0.004 |
4 |
6 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.124 |
0.004 |
1 |
2 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.418 |
0.004 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.355 |
0.004 |
1 |
4 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.081 |
0.004 |
1 |
3 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.085 |
±0.001 |
1.089 |
0.004 |
2 |
4 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.425 |
0.004 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.089 |
±0.008 |
1.093 |
0.004 |
4 |
10 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.464 |
0.004 |
1 |
2 |
C6H6 |
Fulvene |
rCC |
1.470 |
±0.004 |
1.474 |
0.004 |
1 |
3 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.098 |
|
1.103 |
0.005 |
3 |
5 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.237 |
0.005 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.077 |
|
1.082 |
0.005 |
2 |
5 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.601 |
0.005 |
1 |
2 |
SiHCl3 |
Trichlorosilane |
rSiH |
1.464 |
|
1.469 |
0.005 |
1 |
2 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.097 |
|
1.102 |
0.005 |
5 |
6 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.934 |
0.005 |
1 |
2 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.090 |
0.005 |
2 |
4 |
P2H4 |
Diphosphine |
rPH |
1.414 |
|
1.419 |
0.005 |
1 |
4 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.006 |
0.005 |
3 |
5 |
C4H4N2 |
1,3-Diazine |
rCH |
1.079 |
|
1.084 |
0.005 |
3 |
9 |
C4H10O |
Propane, 2-methoxy- |
rCO |
1.422 |
|
1.427 |
0.005 |
5 |
14 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
|
2.034 |
0.005 |
1 |
2 |
C8H8 |
cyclooctatetraene |
rCC |
1.470 |
±0.001 |
1.476 |
0.006 |
1 |
5 |
CH3CH2O |
Ethoxy radical |
rCH |
1.085 |
|
1.091 |
0.006 |
1 |
5 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
±0.003 |
1.334 |
0.006 |
1 |
3 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.090 |
|
1.096 |
0.006 |
9 |
11 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.350 |
0.006 |
2 |
3 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.099 |
0.006 |
1 |
3 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
±0.004 |
1.413 |
0.006 |
2 |
3 |
PO2 |
Phosphorus dioxide |
rP=O |
1.467 |
|
1.473 |
0.006 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.493 |
|
1.499 |
0.006 |
2 |
3 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.482 |
0.007 |
1 |
3 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.486 |
0.007 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
rCH |
1.086 |
|
1.093 |
0.007 |
1 |
4 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.483 |
0.007 |
1 |
3 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCH |
1.089 |
|
1.096 |
0.007 |
9 |
10 |
C6H5OH |
phenol |
rCH |
1.076 |
|
1.083 |
0.007 |
3 |
10 |
C5H8 |
1,3-Butadiene, 2-methyl- |
rCC |
1.463 |
|
1.470 |
0.007 |
2 |
3 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.483 |
0.007 |
1 |
2 |
C3H4O |
Methylketene |
rCH |
1.083 |
|
1.090 |
0.007 |
3 |
6 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.084 |
|
1.091 |
0.007 |
3 |
9 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.704 |
0.007 |
1 |
3 |
CH3OCl |
methyl hypochlorite |
rCH |
1.086 |
±0.018 |
1.093 |
0.007 |
3 |
5 |
C5H10 |
2-Pentene, (Z)- |
rCC |
1.490 |
|
1.497 |
0.007 |
8 |
14 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
±0.002 |
1.933 |
0.008 |
1 |
4 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.154 |
0.008 |
2 |
4 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
|
1.798 |
0.008 |
1 |
3 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.726 |
0.008 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.092 |
0.008 |
1 |
2 |
AsH3 |
Arsine |
rAsH |
1.511 |
±0.000 |
1.519 |
0.008 |
1 |
2 |
C8H8 |
cyclooctatetraene |
rCH |
1.079 |
±0.001 |
1.088 |
0.008 |
1 |
9 |
Si(CH3)4 |
tetramethylsilane |
rSiC |
1.875 |
±0.002 |
1.883 |
0.008 |
1 |
2 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.720 |
|
1.729 |
0.009 |
2 |
5 |
BeS |
beryllium sulfide |
rBe=S |
1.742 |
|
1.750 |
0.009 |
1 |
2 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
±0.003 |
1.705 |
0.009 |
1 |
2 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
|
1.682 |
0.009 |
1 |
2 |
NH2CONH2 |
Urea |
rNH |
0.998 |
|
1.007 |
0.009 |
4 |
8 |
BF3 |
Borane, trifluoro- |
rBF |
1.307 |
|
1.316 |
0.009 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
rC=S |
1.647 |
±0.002 |
1.656 |
0.009 |
1 |
2 |
BCl |
boron monochloride |
rBCl |
1.719 |
±0.000 |
1.728 |
0.009 |
1 |
2 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.352 |
0.009 |
1 |
2 |
CuH |
Copper monohydride |
rCuH |
1.463 |
|
1.472 |
0.009 |
1 |
2 |
MgS |
magnesium sulfide |
rMgS |
2.143 |
|
2.152 |
0.009 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.638 |
0.009 |
1 |
2 |
CF3COOH |
trifluoroacetic acid |
rCC |
1.546 |
±0.005 |
1.555 |
0.009 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.944 |
0.010 |
1 |
2 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.470 |
0.010 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.354 |
0.010 |
1 |
2 |
BeH2 |
beryllium dihydride |
rBeH |
1.326 |
±0.000 |
1.337 |
0.010 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.285 |
0.010 |
1 |
2 |
DCl |
Hydrochloric acid-d |
rDCl |
1.275 |
±0.000 |
1.285 |
0.011 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.433 |
0.011 |
1 |
2 |
NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.269 |
0.011 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.599 |
0.011 |
1 |
2 |
CrH |
Chromium hydride |
rHCr |
1.655 |
±0.001 |
1.666 |
0.011 |
1 |
2 |
C3H7N |
Cyclopropylamine |
rCH |
1.080 |
|
1.091 |
0.011 |
1 |
2 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
±0.000 |
1.521 |
0.011 |
1 |
2 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
±0.003 |
1.785 |
0.011 |
1 |
3 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.352 |
0.011 |
1 |
2 |
ClCN |
chlorocyanogen |
rCCl |
1.629 |
|
1.640 |
0.011 |
1 |
2 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.747 |
0.011 |
1 |
2 |
DS |
Mercapto-d |
rSD |
1.341 |
|
1.352 |
0.011 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.086 |
|
1.098 |
0.012 |
2 |
8 |
S2+ |
sulfur diatomic cation |
rS=S |
1.825 |
±0.010 |
1.837 |
0.012 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.532 |
0.012 |
1 |
2 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
|
1.779 |
0.012 |
1 |
2 |
CHBr3 |
bromoform |
rCBr |
1.924 |
±0.005 |
1.936 |
0.012 |
1 |
3 |
OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.475 |
0.013 |
1 |
2 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.517 |
0.013 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
rCH |
1.088 |
|
1.101 |
0.013 |
2 |
7 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.475 |
0.013 |
1 |
4 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.509 |
|
1.522 |
0.013 |
2 |
3 |
HClO4 |
perchloric acid |
rO=Cl |
1.414 |
±0.001 |
1.427 |
0.013 |
1 |
2 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.507 |
|
1.520 |
0.013 |
1 |
2 |
GeBr4 |
Germanium tetrabromide |
rGeBr |
2.272 |
±0.001 |
2.286 |
0.014 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.438 |
0.014 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.328 |
0.014 |
1 |
2 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
|
1.725 |
0.014 |
1 |
2 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
±0.003 |
2.171 |
0.014 |
1 |
2 |
AlH |
aluminum monohydride |
rAlH |
1.648 |
|
1.662 |
0.014 |
1 |
2 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
±0.001 |
1.750 |
0.014 |
1 |
2 |
C4H4N2 |
Pyridazine |
rCH |
1.064 |
|
1.078 |
0.014 |
1 |
5 |
SeS |
Selenium monosulfide |
rS=Se |
2.037 |
±0.001 |
2.051 |
0.014 |
1 |
2 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.110 |
0.015 |
1 |
2 |
P2+ |
phosphorus diatomic cation |
rPP |
1.986 |
|
2.000 |
0.015 |
1 |
2 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
±0.000 |
1.529 |
0.015 |
1 |
3 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.782 |
0.015 |
1 |
4 |
AlH+ |
aluminum monohydride cation |
rAlH |
1.602 |
|
1.617 |
0.015 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.774 |
0.016 |
1 |
2 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.712 |
|
1.728 |
0.016 |
2 |
6 |
CFCl3 |
Trichloromonofluoromethane |
rCCl |
1.764 |
±0.001 |
1.779 |
0.016 |
1 |
3 |
C3H8O2 |
Methane, dimethoxy- |
rCO |
1.382 |
|
1.398 |
0.016 |
1 |
4 |
CaOH |
Calcium monohydroxide |
rOH |
0.930 |
±0.007 |
0.947 |
0.017 |
2 |
3 |
N(CH3)3 |
Trimethylamine |
rCH |
1.088 |
|
1.105 |
0.017 |
2 |
5 |
C3H5 |
Allyl radical |
rCH |
1.069 |
|
1.086 |
0.017 |
1 |
2 |
AlN |
Aluminum nitride |
rN#Al |
1.786 |
|
1.804 |
0.018 |
1 |
2 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
±0.000 |
1.603 |
0.018 |
1 |
3 |
F2SO |
Thionyl Fluoride |
rO=S |
1.413 |
±0.000 |
1.431 |
0.018 |
1 |
2 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.484 |
|
1.502 |
0.018 |
4 |
11 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCO |
1.353 |
|
1.371 |
0.018 |
5 |
10 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.908 |
0.019 |
1 |
2 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.600 |
0.019 |
1 |
2 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
|
1.611 |
0.019 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.903 |
0.019 |
2 |
3 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.270 |
0.019 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.476 |
0.020 |
1 |
2 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
±0.000 |
1.830 |
0.020 |
1 |
3 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.066 |
0.020 |
1 |
3 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
|
1.597 |
0.020 |
1 |
5 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
±0.005 |
1.876 |
0.021 |
1 |
2 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.798 |
0.021 |
1 |
4 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
±0.000 |
1.766 |
0.021 |
1 |
2 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.302 |
0.021 |
1 |
2 |
CCl2O |
Phosgene |
rCCl |
1.737 |
|
1.757 |
0.021 |
2 |
3 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.912 |
0.021 |
1 |
2 |
HSSSH |
trisulfane |
rSS |
2.054 |
±0.000 |
2.075 |
0.021 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.626 |
0.021 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.687 |
0.022 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.751 |
0.022 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.503 |
0.022 |
1 |
2 |
MgF |
Magnesium monofluoride |
rMgF |
1.750 |
|
1.772 |
0.022 |
1 |
2 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
|
1.526 |
0.022 |
2 |
3 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCBr |
1.932 |
±0.004 |
1.954 |
0.022 |
1 |
2 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
|
2.242 |
0.022 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.622 |
0.022 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.552 |
0.022 |
1 |
2 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
±0.000 |
1.747 |
0.023 |
1 |
2 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
±0.000 |
1.754 |
0.023 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
2.011 |
0.023 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
|
1.821 |
0.023 |
1 |
4 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.187 |
0.023 |
1 |
2 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
|
1.769 |
0.023 |
1 |
2 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
|
1.744 |
0.023 |
1 |
2 |
BeF |
Beryllium monofluoride |
rBeF |
1.361 |
|
1.385 |
0.024 |
1 |
2 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
|
2.044 |
0.024 |
1 |
2 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.799 |
0.025 |
1 |
2 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
|
1.141 |
0.025 |
1 |
2 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
±0.001 |
2.038 |
0.025 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.161 |
0.025 |
1 |
2 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
|
2.043 |
0.025 |
1 |
2 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
±0.000 |
1.788 |
0.026 |
1 |
3 |
CCl |
carbon monochloride |
rCCl |
1.649 |
|
1.675 |
0.026 |
1 |
2 |
NaH |
sodium hydride |
rNaH |
1.887 |
±0.000 |
1.912 |
0.026 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.087 |
0.026 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.077 |
0.026 |
1 |
2 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
±0.000 |
2.380 |
0.027 |
1 |
2 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
1.983 |
0.028 |
1 |
2 |
C3H4O |
Cyclopropanone |
rCC |
1.575 |
|
1.603 |
0.028 |
3 |
4 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.062 |
0.029 |
1 |
4 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
2.005 |
0.030 |
1 |
2 |
C5H10 |
2-Pentene, (Z)- |
rCH |
1.058 |
|
1.088 |
0.030 |
12 |
13 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
|
2.325 |
0.030 |
1 |
2 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.684 |
0.030 |
1 |
2 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
|
2.050 |
0.030 |
1 |
3 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
±0.003 |
2.097 |
0.030 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.625 |
0.031 |
1 |
2 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.626 |
0.031 |
1 |
2 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
±0.000 |
2.083 |
0.031 |
1 |
2 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
|
1.649 |
0.031 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.090 |
0.032 |
1 |
3 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
|
1.566 |
0.032 |
1 |
2 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.611 |
0.032 |
1 |
2 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
±0.003 |
1.628 |
0.032 |
1 |
3 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
±0.010 |
1.780 |
0.033 |
1 |
3 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
|
2.158 |
0.034 |
1 |
5 |
HClO4 |
perchloric acid |
rO=Cl |
1.404 |
±0.001 |
1.438 |
0.034 |
1 |
4 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.466 |
0.035 |
1 |
2 |
BeCl |
beryllium monochloride |
rBeCl |
1.797 |
|
1.832 |
0.035 |
1 |
2 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
±0.000 |
1.626 |
0.036 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.682 |
0.036 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.581 |
0.036 |
1 |
4 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
|
2.709 |
0.036 |
1 |
2 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
±0.030 |
1.648 |
0.036 |
1 |
3 |
CH2NN |
diazomethane |
rN=N |
1.139 |
|
1.176 |
0.037 |
2 |
3 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
±0.000 |
2.539 |
0.037 |
1 |
2 |
AsF3 |
Arsenic trifluoride |
rAsF |
1.706 |
±0.002 |
1.744 |
0.038 |
1 |
2 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
±0.003 |
1.753 |
0.040 |
1 |
4 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.402 |
0.041 |
1 |
2 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
±0.003 |
1.581 |
0.042 |
1 |
5 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
±0.008 |
1.732 |
0.043 |
1 |
2 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
|
1.546 |
0.046 |
1 |
2 |
ClFO3 |
Perchloryl fluoride |
rCl=O |
1.400 |
|
1.446 |
0.046 |
2 |
3 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.612 |
0.048 |
1 |
2 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
|
2.248 |
0.049 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.764 |
0.050 |
1 |
3 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
|
1.464 |
0.053 |
1 |
2 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.665 |
0.054 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.075 |
0.054 |
1 |
2 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.225 |
0.055 |
1 |
2 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
±0.004 |
1.662 |
0.059 |
1 |
3 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
|
1.510 |
0.062 |
5 |
6 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.389 |
0.068 |
1 |
2 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.141 |
0.076 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.159 |
0.078 |
1 |
2 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
|
1.678 |
0.080 |
1 |
2 |
KH |
Potassium hydride |
rKH |
2.243 |
±0.001 |
2.343 |
0.100 |
1 |
2 |
KF |
Potassium Fluoride |
rKF |
2.171 |
±0.000 |
2.297 |
0.125 |
1 |
2 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
±0.000 |
2.955 |
0.134 |
1 |
2 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
±0.000 |
2.809 |
0.142 |
1 |
2 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
|
1.713 |
0.159 |
1 |
2 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
±0.000 |
2.166 |
0.164 |
1 |
2 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
±0.004 |
2.153 |
0.177 |
1 |
2 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
±0.004 |
1.835 |
0.179 |
1 |
2 |
CaC |
Calcium monocarbide |
rC#Ca |
2.302 |
|
2.487 |
0.186 |
1 |
2 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
±0.000 |
2.781 |
0.187 |
1 |
2 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
±0.005 |
1.921 |
0.210 |
1 |
5 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
|
2.651 |
0.215 |
1 |
2 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
±0.040 |
2.288 |
0.248 |
1 |
3 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
±0.000 |
2.420 |
0.289 |
1 |
2 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
|
2.112 |
0.290 |
1 |
2 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
|
1.402 |
0.303 |
1 |
2 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
±0.001 |
2.280 |
0.313 |
1 |
2 |
567 molecules.