Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
5.627 |
4.513 |
C5H8 |
1,4-Pentadiene |
rCH |
1.110 |
5.592 |
4.482 |
C5H8O |
Methyl cyclopropyl ketone |
rCH |
1.126 |
5.462 |
4.336 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.092 |
4.596 |
3.504 |
C5H8 |
1,4-Pentadiene |
rCC |
1.511 |
4.754 |
3.243 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.089 |
4.235 |
3.146 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.228 |
3.143 |
C3H6O |
2-Propen-1-ol |
rOH |
0.960 |
4.079 |
3.119 |
C4H6O2 |
2,3-Butanedione |
rCO |
1.214 |
3.949 |
2.735 |
C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
3.605 |
2.510 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
3.506 |
2.414 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.543 |
2.401 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.543 |
2.401 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
CH3CH2O |
Ethoxy radical |
rCH |
1.086 |
3.376 |
2.290 |
C4H8O2 |
1,3-Dioxane |
rCC |
1.528 |
3.788 |
2.260 |
C5H8 |
1,4-Pentadiene |
rCC |
1.339 |
3.556 |
2.217 |
C3H3NO |
Oxazole |
rCH |
1.073 |
3.167 |
2.094 |
CH3CH(NH2)COOH |
Alanine |
rCN |
1.471 |
3.425 |
1.954 |
C3H3NO |
Oxazole |
rCC |
1.353 |
3.156 |
1.803 |
C5H8O |
Cyclopentanone |
rCH |
1.095 |
2.818 |
1.723 |
CH2CHCH2CH3 |
1-Butene |
rCH |
1.095 |
2.788 |
1.693 |
CH3CH2O |
Ethoxy radical |
rCH |
1.085 |
2.766 |
1.681 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
2.763 |
1.672 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
2.762 |
1.649 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
2.762 |
1.649 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
2.762 |
1.649 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
2.762 |
1.649 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.100 |
2.661 |
1.561 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
2.503 |
1.425 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCH |
1.091 |
2.509 |
1.418 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.616 |
1.414 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.616 |
1.414 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.493 |
2.857 |
1.364 |
C4H8O2 |
Ethyl acetate |
rCH |
1.105 |
2.406 |
1.301 |
C5H8O |
Methyl cyclopropyl ketone |
rCO |
1.225 |
2.515 |
1.290 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
2.382 |
1.280 |
C6H6 |
Fulvene |
rCH |
1.130 |
2.274 |
1.144 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.209 |
1.134 |
CH3CH2O |
Ethoxy radical |
rCH |
1.088 |
2.202 |
1.114 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCH |
1.111 |
2.212 |
1.101 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCH |
1.092 |
2.184 |
1.092 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.150 |
1.075 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.099 |
2.173 |
1.074 |
C5H8 |
Ethenylcyclopropane |
rCC |
1.522 |
2.587 |
1.065 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCH |
1.092 |
2.153 |
1.061 |
C6H6 |
Fulvene |
rCH |
1.080 |
2.131 |
1.051 |
C5H8O |
Methyl cyclopropyl ketone |
rCC |
1.510 |
2.549 |
1.039 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
2.106 |
1.010 |
C4H8O2 |
Ethyl acetate |
rCO |
1.203 |
2.170 |
0.967 |
CH3CH2O |
Ethoxy radical |
rCC |
1.521 |
2.458 |
0.937 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
2.733 |
0.935 |
C5H8O |
Cyclopentanone |
rCC |
1.557 |
2.461 |
0.904 |
C3H3NO |
Oxazole |
rCO |
1.357 |
2.241 |
0.884 |
CHCCH2CH3 |
1-Butyne |
rCC |
1.457 |
2.281 |
0.824 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.267 |
0.791 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.839 |
0.752 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.837 |
0.742 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.837 |
0.742 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.143 |
-0.721 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.143 |
-0.721 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.936 |
0.719 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.936 |
0.719 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
2.518 |
0.711 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.865 |
0.710 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
C3H6O |
2-Propen-1-ol |
rCO |
1.428 |
2.092 |
0.664 |
C3H6O |
2-Propen-1-ol |
rCC |
1.337 |
1.965 |
0.628 |
C4H8O2 |
1,3-Dioxane |
rCO |
1.439 |
2.067 |
0.628 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCC |
1.481 |
2.067 |
0.586 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
2.360 |
0.564 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
2.360 |
0.564 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
2.360 |
0.564 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
2.360 |
0.564 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.509 |
0.974 |
-0.535 |
C3H6O |
2-Propen-1-ol |
rCC |
1.502 |
0.969 |
-0.533 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.100 |
-0.461 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.100 |
-0.461 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCC |
1.342 |
1.782 |
0.440 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.536 |
1.097 |
-0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.527 |
1.094 |
-0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.086 |
1.516 |
0.430 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.521 |
0.428 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.550 |
0.427 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.550 |
0.427 |
C4H8O2 |
1,3-Dioxane |
rCO |
1.393 |
1.820 |
0.427 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCC |
1.522 |
1.101 |
-0.421 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCC |
1.522 |
1.103 |
-0.419 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.100 |
-0.407 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCC |
1.496 |
1.098 |
-0.398 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.492 |
-0.398 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.492 |
-0.398 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.549 |
0.394 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.544 |
1.919 |
0.375 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
1.781 |
0.374 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.458 |
0.347 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.458 |
0.347 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
CH3CH(NH2)COOH |
Alanine |
rCO |
1.192 |
1.536 |
0.344 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.788 |
0.340 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.415 |
1.099 |
-0.316 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
C3H3NO |
Oxazole |
rCN |
1.395 |
1.085 |
-0.311 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.837 |
0.309 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.837 |
0.309 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
C4H8O2 |
Ethyl acetate |
rCC |
1.508 |
1.210 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
ONNO |
NO dimer |
rNN |
2.236 |
1.949 |
-0.287 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCC |
1.525 |
1.807 |
0.282 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCC |
1.525 |
1.807 |
0.282 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCC |
1.525 |
1.807 |
0.282 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCC |
1.525 |
1.807 |
0.282 |
C4H8O2 |
Ethyl acetate |
rCC |
1.515 |
1.788 |
0.273 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
1.770 |
0.266 |
CH3OC2H5 |
Ethane, methoxy- |
rCC |
1.521 |
1.780 |
0.259 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.325 |
0.248 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.342 |
1.099 |
-0.243 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.984 |
-0.231 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.128 |
0.230 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.973 |
0.215 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.512 |
0.212 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.489 |
-0.212 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.489 |
-0.212 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.474 |
-0.194 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.289 |
0.191 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.289 |
0.191 |
C5H8 |
Ethenylcyclopropane |
rCC |
1.334 |
1.521 |
0.187 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.089 |
0.172 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.506 |
-0.162 |
CHCCH2CH3 |
1-Butyne |
rCC |
1.217 |
1.070 |
-0.147 |
CH3CH(NH2)COOH |
Alanine |
rCO |
1.347 |
1.209 |
-0.138 |
CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.525 |
0.137 |
C6H6 |
Fulvene |
rCC |
1.476 |
1.348 |
-0.128 |
C6H6 |
Fulvene |
rCC |
1.349 |
1.473 |
0.124 |
C5H8O |
Cyclopentanone |
rCO |
1.215 |
1.098 |
-0.117 |
C6H6 |
Fulvene |
rCC |
1.355 |
1.472 |
0.117 |
C6H6 |
Fulvene |
rCC |
1.470 |
1.358 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.107 |
-0.108 |
C3H3NO |
Oxazole |
rCN |
1.292 |
1.392 |
0.100 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.176 |
0.095 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.125 |
-0.090 |
CHCCH2CH3 |
1-Butyne |
rCC |
1.544 |
1.457 |
-0.087 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.991 |
-0.087 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.925 |
0.085 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.925 |
0.085 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.679 |
0.081 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.679 |
0.081 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.862 |
0.080 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.862 |
0.080 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.861 |
0.079 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.289 |
0.076 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.289 |
0.076 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.519 |
-0.061 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.519 |
-0.061 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.191 |
0.061 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.191 |
0.061 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.726 |
0.058 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.701 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.057 |
HCO |
Formyl radical |
rCH |
1.080 |
1.135 |
0.055 |
HCO |
Formyl radical |
rCH |
1.080 |
1.135 |
0.055 |
HCO |
Formyl radical |
rCH |
1.080 |
1.135 |
0.055 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.728 |
0.055 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.728 |
0.055 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.456 |
0.054 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.456 |
0.054 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.126 |
-0.054 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.352 |
-0.053 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.352 |
-0.053 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.964 |
0.052 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.818 |
0.051 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.818 |
0.051 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.772 |
0.051 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.772 |
0.051 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.108 |
0.051 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.108 |
0.051 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.580 |
0.050 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.483 |
0.050 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.483 |
0.050 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.732 |
0.050 |
209 molecules.