Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
NH2CONH2 |
Urea |
rCN |
1.378 |
1.485 |
0.107 |
CH3CSNH2 |
Ethanethioamide |
rCN |
1.356 |
1.466 |
0.110 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.666 |
0.181 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.665 |
0.234 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.907 |
0.130 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.878 |
0.131 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.327 |
0.103 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.873 |
0.129 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.892 |
0.140 |
C2F6 |
hexafluoroethane |
rCC |
1.560 |
1.665 |
0.105 |
C3F8 |
perfluoropropane |
rCC |
1.546 |
1.647 |
0.101 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.858 |
0.114 |
C6H5NO2 |
Nitrobenzene |
rNO |
1.223 |
1.328 |
0.105 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.559 |
0.111 |
CH2N2 |
diazirine |
rNN |
1.228 |
1.403 |
0.175 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.441 |
0.366 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.247 |
0.944 |
CH2NN |
diazomethane |
rCN |
1.300 |
1.412 |
0.112 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.890 |
0.154 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.622 |
0.111 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.104 |
-0.426 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.460 |
0.361 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.796 |
0.122 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.867 |
0.122 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.511 |
0.104 |
CH3NO |
nitrosomethane |
rNO |
1.211 |
1.319 |
0.108 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.109 |
-0.421 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.299 |
0.477 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.443 |
-0.139 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.889 |
0.175 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.811 |
0.115 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.816 |
0.112 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.703 |
0.142 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.317 |
0.108 |
ClNO |
Nitrosyl chloride |
rNO |
1.139 |
1.262 |
0.123 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.745 |
0.215 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.582 |
0.177 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.286 |
3.201 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.500 |
2.413 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.283 |
0.807 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.842 |
0.755 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.795 |
0.697 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.528 |
0.458 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.105 |
-0.410 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.523 |
0.223 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.929 |
0.722 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.093 |
0.129 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.742 |
0.135 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.625 |
0.193 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.617 |
0.200 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.048 |
-0.122 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.657 |
-0.229 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.215 |
-0.146 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.319 |
-0.183 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.644 |
0.110 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.749 |
-0.176 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.555 |
-0.156 |
KH |
Potassium hydride |
rKH |
2.243 |
2.104 |
-0.139 |
HNO3 |
Nitric acid |
rNO |
1.199 |
1.312 |
0.113 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.319 |
0.243 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.413 |
0.201 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.229 |
0.131 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.308 |
0.101 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.094 |
0.203 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.094 |
0.106 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.082 |
0.107 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.746 |
0.161 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.545 |
0.133 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.602 |
-0.123 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.720 |
0.175 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.437 |
-0.126 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.302 |
0.166 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
7.709 |
6.112 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.852 |
0.155 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.919 |
0.130 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.309 |
0.129 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.717 |
0.123 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.305 |
0.177 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.880 |
0.127 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.818 |
0.348 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.284 |
0.218 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.298 |
0.105 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.278 |
-0.114 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
2.106 |
0.242 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
1.295 |
0.153 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
1.315 |
0.113 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.131 |
-0.139 |
NS+ |
nitrogen sulfide cation |
rNS |
1.440 |
1.668 |
0.228 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.847 |
-0.742 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.870 |
0.202 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.501 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.043 |
-0.407 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.887 |
-0.223 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.577 |
-0.111 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.557 |
-0.208 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.778 |
0.167 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
1.921 |
-0.108 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.826 |
0.121 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.486 |
-0.403 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.018 |
-0.132 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.866 |
-0.185 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.024 |
0.107 |
BrNO |
Nitrosyl bromide |
rNO |
1.146 |
1.280 |
0.134 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.038 |
-0.143 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.822 |
0.140 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.427 |
-0.236 |
GeH |
germylidene |
rGeH |
1.588 |
1.475 |
-0.113 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.084 |
0.194 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
13.185 |
11.211 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.609 |
0.200 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.734 |
0.195 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.734 |
0.138 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
13.192 |
11.257 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
1.999 |
0.326 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.274 |
0.244 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.709 |
0.133 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
4.070 |
2.103 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.700 |
0.276 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.667 |
0.167 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.588 |
0.107 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.244 |
0.204 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.062 |
-0.178 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.098 |
0.755 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.439 |
-0.335 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.873 |
0.108 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.322 |
0.113 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
1.525 |
-0.127 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.603 |
-0.127 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
3.618 |
1.158 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.006 |
0.138 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.720 |
0.124 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.081 |
0.106 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.586 |
0.150 |
N2H2 |
(E)-diazene |
rNN |
1.252 |
1.358 |
0.106 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.908 |
-0.294 |
PN |
Phosphorus mononitride |
rPN |
1.491 |
1.617 |
0.127 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.569 |
0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.890 |
-0.330 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.633 |
0.176 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.026 |
0.142 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.206 |
0.147 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.039 |
-0.313 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
2.019 |
0.194 |
GeH2 |
germylene |
rGeH |
1.588 |
1.478 |
-0.110 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.817 |
0.175 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.370 |
-0.709 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.485 |
-0.421 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.847 |
-1.043 |
ScH |
Scandium monohydride |
rScH |
1.775 |
1.878 |
0.103 |
C5H6 |
Propellane |
rCC |
1.596 |
1.746 |
0.150 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.417 |
0.145 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.115 |
0.121 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.523 |
0.221 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.227 |
-0.262 |
157 molecules.