Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.764 |
-1.219 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.957 |
0.158 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.638 |
0.153 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.600 |
0.169 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.918 |
0.141 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.897 |
0.112 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.888 |
0.133 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.921 |
0.101 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.871 |
0.104 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.928 |
0.130 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.891 |
0.147 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.910 |
0.158 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.889 |
0.145 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.854 |
0.112 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.434 |
0.359 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.477 |
0.104 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.031 |
0.116 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.257 |
0.117 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.940 |
0.125 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.105 |
-0.425 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.461 |
0.362 |
CH2ClI |
chloroiodomethane |
rCCl |
1.774 |
1.888 |
0.114 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.911 |
0.166 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.533 |
0.126 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.930 |
0.151 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.373 |
-0.157 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.120 |
0.298 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.970 |
0.256 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.840 |
0.136 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.690 |
0.129 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.094 |
0.119 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.237 |
3.152 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.452 |
2.365 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.286 |
0.810 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.853 |
0.766 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.798 |
0.700 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.541 |
0.471 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.098 |
-0.417 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.540 |
0.240 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.860 |
0.654 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.433 |
0.102 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.071 |
0.107 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.922 |
0.162 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.952 |
0.131 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.174 |
0.141 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.284 |
0.246 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.803 |
0.112 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.605 |
0.173 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.594 |
0.177 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.634 |
0.100 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.521 |
0.115 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.477 |
0.196 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.321 |
0.113 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.179 |
0.288 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.237 |
0.250 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.477 |
0.112 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.707 |
0.162 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.760 |
0.114 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.314 |
0.149 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.680 |
0.211 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.820 |
0.204 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.313 |
0.130 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.769 |
0.140 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.840 |
0.244 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.880 |
0.184 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.849 |
0.151 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.531 |
0.210 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.276 |
0.195 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.279 |
0.115 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.855 |
0.261 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.931 |
0.177 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.474 |
0.141 |
O3 |
Ozone |
rOO |
1.278 |
1.390 |
0.112 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.729 |
0.259 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.362 |
0.104 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.627 |
0.100 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.114 |
0.102 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.623 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.308 |
-0.142 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.190 |
0.113 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.329 |
0.163 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.601 |
0.166 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.815 |
0.204 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.163 |
0.105 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.965 |
0.261 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.040 |
0.111 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.706 |
0.386 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.611 |
-0.147 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.144 |
0.227 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.936 |
0.111 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.293 |
0.237 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.347 |
0.137 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.195 |
0.145 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.569 |
0.137 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.399 |
0.162 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.176 |
0.202 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.701 |
0.162 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.556 |
0.147 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.722 |
0.126 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.109 |
0.174 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.723 |
0.135 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.642 |
0.161 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.644 |
0.144 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.284 |
0.231 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.354 |
0.218 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.685 |
0.106 |
IF |
Iodine monofluoride |
rFI |
1.910 |
2.022 |
0.112 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.243 |
0.176 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.232 |
0.171 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.850 |
0.131 |
HOI |
Hypoiodous acid |
rOI |
1.994 |
2.108 |
0.114 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.596 |
0.120 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.341 |
0.184 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.029 |
0.161 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.385 |
0.176 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.256 |
0.161 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.766 |
0.170 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.217 |
0.242 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.845 |
0.128 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.749 |
0.114 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.720 |
0.120 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.806 |
0.163 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.568 |
0.120 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.737 |
0.582 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.093 |
0.195 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.619 |
0.301 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.296 |
-0.104 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.154 |
0.270 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.622 |
0.166 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.330 |
0.271 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.570 |
0.108 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.416 |
0.121 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.095 |
0.206 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.840 |
0.198 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.679 |
0.142 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.885 |
0.282 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.643 |
0.238 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.911 |
0.198 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.335 |
0.120 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.809 |
0.147 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.282 |
0.288 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.720 |
0.114 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.504 |
0.202 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.803 |
-0.146 |
145 molecules.