Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
NH2CONH2 |
Urea |
rCN |
1.378 |
1.483 |
0.105 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.981 |
0.182 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.617 |
0.132 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
2.037 |
0.260 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.625 |
0.194 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.859 |
0.104 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.944 |
0.197 |
CH3NO2 |
Methane, nitro- |
rCN |
1.489 |
1.608 |
0.119 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.324 |
0.100 |
CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.872 |
0.107 |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
2.041 |
0.117 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.917 |
0.173 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.962 |
0.210 |
CF3COOH |
trifluoroacetic acid |
rCC |
1.546 |
1.652 |
0.106 |
C2F6 |
hexafluoroethane |
rCC |
1.560 |
1.728 |
0.168 |
C3F8 |
perfluoropropane |
rCC |
1.546 |
1.698 |
0.152 |
HOCH2COOH |
Hydroxyacetic acid |
rOH |
0.956 |
1.063 |
0.107 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.872 |
0.128 |
C6H5NO2 |
Nitrobenzene |
rNO |
1.223 |
1.328 |
0.105 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.553 |
0.105 |
C2H2O4 |
Oxalic Acid |
rCO |
1.205 |
1.328 |
0.123 |
CH2N2 |
diazirine |
rNN |
1.228 |
1.353 |
0.125 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.436 |
0.361 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.261 |
0.958 |
N2H4 |
Hydrazine |
rNN |
1.446 |
1.569 |
0.123 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.949 |
0.213 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.667 |
0.156 |
CF3OF |
Trifluoromethylhypofluorite |
rCO |
1.395 |
1.538 |
0.143 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.608 |
0.101 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.106 |
-0.424 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.474 |
0.375 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.899 |
0.137 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.832 |
0.158 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.490 |
0.101 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.913 |
0.168 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.603 |
0.110 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.607 |
0.106 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.574 |
0.167 |
CO+ |
carbon monoxide cation |
rCO |
1.115 |
1.220 |
0.105 |
CH3NO |
nitrosomethane |
rCN |
1.482 |
1.622 |
0.140 |
C3H2O3 |
vinylene carbonate |
rCO |
1.364 |
1.477 |
0.113 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
1.941 |
-0.589 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.137 |
0.315 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.465 |
-0.116 |
GeH3CH3 |
methyl germane |
rGeH |
1.529 |
1.401 |
-0.128 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.927 |
0.213 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.840 |
0.143 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.839 |
0.134 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.760 |
0.200 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.316 |
0.108 |
ClNO |
Nitrosyl chloride |
rNO |
1.139 |
1.257 |
0.118 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.801 |
0.271 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.619 |
0.214 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.279 |
3.194 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.493 |
2.406 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.289 |
0.813 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.848 |
0.761 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.802 |
0.704 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.791 |
0.693 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.531 |
0.461 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.109 |
-0.406 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.524 |
0.224 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
2.048 |
0.841 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.126 |
0.162 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.130 |
0.101 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.886 |
0.126 |
TeO2 |
Tellurium Dioxide |
rOTe |
1.830 |
1.944 |
0.114 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.754 |
0.147 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.636 |
0.204 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.647 |
0.230 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.059 |
-0.112 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
2.168 |
0.527 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.803 |
0.399 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.796 |
0.382 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.683 |
-0.204 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.438 |
0.123 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.215 |
-0.146 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.313 |
-0.189 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.698 |
0.164 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.701 |
0.124 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.772 |
-0.154 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.547 |
-0.165 |
KH |
Potassium hydride |
rKH |
2.243 |
2.123 |
-0.119 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.547 |
0.141 |
HNO3 |
Nitric acid |
rNO |
1.199 |
1.309 |
0.110 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.319 |
0.108 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.284 |
0.208 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.585 |
0.142 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.053 |
0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.401 |
0.188 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.268 |
0.152 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.100 |
0.208 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.127 |
0.139 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.092 |
0.117 |
HN3 |
hydrogen azide |
rNN |
1.133 |
1.234 |
0.101 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.785 |
0.199 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.603 |
0.190 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.624 |
-0.101 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.770 |
0.225 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.770 |
0.124 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.787 |
0.131 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.463 |
-0.101 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.281 |
0.145 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.758 |
0.130 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.920 |
0.323 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.894 |
0.197 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.819 |
0.122 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.309 |
0.228 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.952 |
0.162 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.311 |
0.131 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.718 |
0.124 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.238 |
0.110 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.900 |
0.146 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.807 |
0.337 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.216 |
0.150 |
NO |
Nitric oxide |
rNO |
1.154 |
1.256 |
0.102 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.317 |
0.123 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.288 |
-0.104 |
NHF2 |
difluoramine |
rHN |
1.026 |
1.127 |
0.101 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.980 |
0.198 |
N2O4 |
Dinitrogen tetroxide |
rNO |
1.190 |
1.305 |
0.115 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
1.257 |
0.115 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
1.312 |
0.110 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.132 |
0.119 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.395 |
-0.348 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.860 |
-0.152 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.127 |
-0.143 |
NS+ |
nitrogen sulfide cation |
rNS |
1.440 |
1.548 |
0.108 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.599 |
0.102 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.844 |
-0.745 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.875 |
0.206 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.875 |
-0.575 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
1.991 |
-0.144 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
1.048 |
0.108 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.085 |
0.109 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.954 |
-0.146 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.801 |
0.190 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.933 |
0.229 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.463 |
-0.426 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.034 |
-0.116 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.898 |
-0.153 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.546 |
0.226 |
N3 |
azide radical |
rNN |
1.181 |
1.282 |
0.100 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.742 |
0.102 |
BrNO |
Nitrosyl bromide |
rNO |
1.146 |
1.266 |
0.120 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.038 |
-0.142 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.948 |
0.123 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.876 |
0.194 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.771 |
1.877 |
0.106 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.669 |
0.206 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
1.406 |
-0.109 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.391 |
-0.272 |
GeH |
germylidene |
rGeH |
1.588 |
1.426 |
-0.162 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.982 |
0.332 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.094 |
0.204 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.322 |
0.347 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.791 |
0.252 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.621 |
0.212 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.780 |
0.184 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.331 |
0.396 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
2.123 |
0.450 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.129 |
0.254 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.354 |
0.323 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.752 |
0.176 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.711 |
0.124 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.200 |
0.233 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.570 |
0.146 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.617 |
0.136 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.622 |
0.122 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.264 |
0.224 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.073 |
-0.167 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.117 |
0.774 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.682 |
0.103 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.439 |
-0.335 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.886 |
0.121 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.816 |
0.111 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.827 |
0.108 |
HOI |
Hypoiodous acid |
rOI |
1.994 |
2.113 |
0.119 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.341 |
-0.119 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.658 |
0.118 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.059 |
0.191 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.675 |
0.110 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.602 |
-0.144 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.558 |
-0.107 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.769 |
0.173 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.098 |
0.123 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.592 |
0.156 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.781 |
0.146 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.856 |
0.138 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.612 |
0.112 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.929 |
-0.273 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.793 |
0.150 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.587 |
0.139 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.574 |
0.419 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.473 |
0.155 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.447 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.932 |
-0.288 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.638 |
0.182 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.018 |
0.134 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.220 |
0.162 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.062 |
-0.290 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.926 |
0.101 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
1.999 |
-0.103 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.792 |
0.151 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.400 |
-0.679 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.482 |
-0.423 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.681 |
-1.209 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.996 |
0.393 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.778 |
0.373 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.948 |
0.235 |
ScH |
Scandium monohydride |
rScH |
1.775 |
1.881 |
0.106 |
C5H6 |
Propellane |
rCC |
1.596 |
1.713 |
0.117 |
C2H3NO |
Nitrosoethylene |
rCN |
1.439 |
1.560 |
0.121 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.373 |
0.101 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.769 |
0.107 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.168 |
0.174 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.499 |
0.197 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.443 |
-0.506 |
ZnCN |
Zinc monocyanide |
rCN |
1.142 |
1.272 |
0.130 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.239 |
-0.250 |
220 molecules.