Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.593 |
0.162 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.909 |
0.132 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.922 |
0.137 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.926 |
0.108 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.911 |
0.156 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.931 |
0.111 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.895 |
0.128 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.512 |
0.104 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.529 |
0.103 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.937 |
0.139 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.181 |
0.155 |
CF2CCl2 |
difluorodichloroethylene |
rCCl |
1.706 |
1.814 |
0.108 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.929 |
0.185 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.852 |
0.123 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.501 |
0.128 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.035 |
0.120 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.242 |
0.102 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.523 |
0.102 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.971 |
0.156 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.259 |
0.102 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.471 |
0.372 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.926 |
0.119 |
HCCCl |
Chloroacetylene |
rCCl |
1.637 |
1.749 |
0.113 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.923 |
0.178 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.545 |
0.138 |
CH3NO |
nitrosomethane |
rNO |
1.211 |
1.320 |
0.109 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.934 |
0.155 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.638 |
1.747 |
0.109 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.679 |
0.149 |
BeO |
beryllium oxide |
rBeO |
1.331 |
1.606 |
0.275 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.005 |
0.183 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
2.016 |
0.302 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.910 |
0.214 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.857 |
0.153 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.066 |
0.102 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.954 |
0.194 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.982 |
0.161 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.195 |
0.162 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.325 |
0.287 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.831 |
0.140 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.727 |
0.120 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.638 |
0.206 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.608 |
0.190 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.122 |
0.101 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.841 |
0.129 |
KH |
Potassium hydride |
rKH |
2.243 |
2.402 |
0.160 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.514 |
0.233 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.466 |
0.144 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.362 |
0.154 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.470 |
0.120 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.285 |
0.297 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.737 |
0.151 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.553 |
0.140 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.672 |
0.127 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.343 |
0.178 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.841 |
0.225 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.455 |
0.235 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.779 |
0.150 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.824 |
0.228 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.921 |
0.224 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.868 |
0.171 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.593 |
0.126 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.997 |
0.244 |
O3 |
Ozone |
rOO |
1.278 |
1.409 |
0.131 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.533 |
0.468 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.309 |
0.116 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.305 |
0.293 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.186 |
0.174 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.620 |
0.123 |
NSe |
Nitrogen monoselenide |
rNSe |
1.652 |
1.762 |
0.110 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.244 |
0.167 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
2.054 |
0.161 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.662 |
0.227 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.250 |
0.192 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.909 |
0.205 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.253 |
0.103 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.081 |
0.323 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.598 |
0.278 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.183 |
0.266 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.338 |
0.281 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.374 |
0.164 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.220 |
0.169 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.936 |
0.102 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.296 |
0.166 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.967 |
0.993 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.546 |
0.137 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.672 |
0.133 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.813 |
0.878 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.632 |
0.757 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.898 |
0.113 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.408 |
0.378 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.680 |
0.104 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.705 |
0.118 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.629 |
0.148 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.407 |
0.367 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.328 |
0.275 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.394 |
0.258 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.775 |
0.120 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.888 |
0.123 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.848 |
0.129 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.380 |
1.920 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.849 |
0.373 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.205 |
0.202 |
IO |
Iodine monoxide |
rIO |
1.868 |
1.984 |
0.116 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.542 |
0.114 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.419 |
0.210 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.292 |
0.196 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.195 |
0.220 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.706 |
0.107 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.320 |
0.118 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.794 |
0.151 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.081 |
0.144 |
BBr |
Boron monobromide |
rBBr |
1.888 |
2.012 |
0.124 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.388 |
0.123 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.627 |
0.309 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
2.058 |
0.433 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.141 |
0.252 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.225 |
0.146 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.212 |
0.307 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.787 |
0.168 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.029 |
1.138 |
C5H6 |
Propellane |
rCC |
1.596 |
1.733 |
0.137 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.805 |
0.143 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.321 |
0.327 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.713 |
0.107 |
126 molecules.