Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.215 |
3.130 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.446 |
2.359 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
3.153 |
0.998 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.277 |
0.934 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.277 |
0.934 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.918 |
0.823 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.914 |
0.819 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.276 |
0.800 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.841 |
0.754 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.833 |
0.626 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.723 |
0.568 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.722 |
0.567 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.538 |
0.468 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.354 |
0.456 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.535 |
0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.533 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.535 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.533 |
0.441 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.527 |
0.434 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.036 |
-0.424 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.337 |
0.420 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.918 |
0.390 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.914 |
0.386 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.507 |
0.377 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.504 |
0.374 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.462 |
0.363 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.673 |
0.353 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.379 |
0.339 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.363 |
0.333 |
ONNO |
NO dimer |
rNN |
2.236 |
1.905 |
-0.332 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.610 |
0.293 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.366 |
0.289 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.533 |
-0.287 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.535 |
-0.285 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.101 |
0.279 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.270 |
0.276 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.163 |
0.271 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.861 |
0.264 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.861 |
0.264 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.139 |
-0.261 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.139 |
-0.261 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.139 |
-0.261 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.318 |
0.259 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.843 |
0.250 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.133 |
0.249 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.962 |
0.248 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.717 |
0.247 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.279 |
0.241 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.214 |
0.239 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.214 |
0.239 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.225 |
0.237 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.536 |
0.236 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.839 |
0.236 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.248 |
0.235 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.288 |
0.231 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.633 |
0.228 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.895 |
0.227 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.277 |
0.224 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.277 |
0.224 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.277 |
0.223 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.277 |
0.223 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.002 |
-0.214 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.130 |
0.213 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.821 |
0.210 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.343 |
0.206 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.464 |
-0.204 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.306 |
0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.306 |
0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.306 |
0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.306 |
0.196 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.811 |
0.195 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.789 |
0.192 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.789 |
0.192 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.081 |
0.192 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.893 |
0.189 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.705 |
-0.186 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.466 |
0.185 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.080 |
0.182 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.080 |
0.182 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.822 |
0.180 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.330 |
0.173 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.474 |
0.173 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.382 |
0.173 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.237 |
0.170 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.765 |
0.169 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.170 |
0.168 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.229 |
0.167 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.598 |
0.167 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.501 |
-0.167 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.583 |
0.166 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.861 |
0.164 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.861 |
0.164 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.916 |
0.162 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.134 |
0.160 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.590 |
0.158 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.394 |
0.157 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.870 |
0.157 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.901 |
0.156 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.024 |
0.156 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.900 |
0.155 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.611 |
0.155 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.590 |
0.155 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.639 |
0.154 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.848 |
0.151 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.848 |
0.151 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.245 |
0.150 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.630 |
0.149 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.630 |
0.149 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.230 |
0.149 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.246 |
0.148 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.246 |
0.148 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.927 |
0.148 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.629 |
0.148 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.629 |
0.148 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.907 |
0.147 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.628 |
0.147 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.628 |
0.147 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.312 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.306 |
-0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.306 |
-0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.306 |
-0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.306 |
-0.144 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.682 |
0.143 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.551 |
0.142 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.949 |
0.142 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.192 |
0.141 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.940 |
0.141 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.893 |
0.141 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.686 |
0.141 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.073 |
0.138 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.675 |
0.138 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.836 |
0.138 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.268 |
0.138 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.798 |
0.137 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.881 |
0.137 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.302 |
0.136 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.036 |
0.136 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.841 |
0.136 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.841 |
0.136 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.169 |
0.136 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.956 |
0.136 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.343 |
0.133 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.877 |
0.133 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.776 |
0.133 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.630 |
0.130 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.630 |
0.130 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.885 |
0.130 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.833 |
0.129 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.906 |
0.129 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.927 |
0.129 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.629 |
0.129 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.629 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.628 |
0.128 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.628 |
0.128 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.560 |
0.128 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.845 |
0.127 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.823 |
-0.127 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.551 |
0.127 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.458 |
0.125 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.753 |
0.125 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.843 |
0.125 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.816 |
0.125 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.816 |
0.125 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.306 |
0.123 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.938 |
0.123 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.841 |
0.122 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.841 |
0.122 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.139 |
-0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.139 |
-0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.139 |
-0.121 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.707 |
0.120 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.579 |
0.119 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.810 |
0.119 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.810 |
0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.614 |
0.117 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.900 |
0.115 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.410 |
0.115 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.900 |
0.114 |
CH2ClI |
chloroiodomethane |
rCCl |
1.774 |
1.888 |
0.114 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.329 |
0.113 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.689 |
0.113 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.275 |
0.112 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.560 |
0.112 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.672 |
0.111 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.641 |
0.111 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.852 |
0.110 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.640 |
0.110 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.024 |
0.109 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.046 |
0.109 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.707 |
0.107 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.702 |
0.106 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.582 |
0.106 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.295 |
-0.105 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.295 |
-0.105 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.295 |
-0.105 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.295 |
-0.105 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.295 |
-0.105 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.295 |
-0.105 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.894 |
0.104 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.894 |
0.104 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.869 |
0.102 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.077 |
0.102 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.241 |
0.102 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.309 |
0.102 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.309 |
0.102 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.065 |
0.101 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.707 |
0.101 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.735 |
0.100 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.989 |
0.100 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.811 |
0.100 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.907 |
0.100 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.430 |
0.099 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.027 |
0.098 |
O3 |
Ozone |
rOO |
1.278 |
1.376 |
0.098 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.176 |
0.098 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.918 |
0.098 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.463 |
0.098 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.900 |
0.098 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.826 |
0.097 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.469 |
0.096 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.354 |
0.096 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.120 |
-0.096 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.503 |
0.096 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.501 |
0.095 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.556 |
0.094 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.893 |
0.094 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.914 |
0.094 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.172 |
0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.119 |
-0.094 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.918 |
0.093 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.209 |
0.092 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.854 |
0.092 |
HOI |
Hypoiodous acid |
rOI |
1.994 |
2.086 |
0.092 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.737 |
0.091 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.670 |
0.091 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.149 |
0.090 |
C3H6S3 |
1,3,5-Trithiane |
rCS |
1.801 |
1.891 |
0.090 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.908 |
0.090 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.908 |
0.090 |
C6H4Cl2 |
1,3-dichlorobenzene |
rCCl |
1.736 |
1.825 |
0.090 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.331 |
0.088 |
SiC2 |
Silicon dicarbide |
rCSi |
1.836 |
1.924 |
0.088 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.100 |
0.088 |
KH |
Potassium hydride |
rKH |
2.243 |
2.330 |
0.087 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.273 |
0.087 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.613 |
0.087 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.620 |
0.086 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.435 |
0.085 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.493 |
0.085 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.286 |
0.084 |
CCl4 |
Carbon tetrachloride |
rCCl |
1.767 |
1.851 |
0.084 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.405 |
0.083 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.917 |
0.083 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.995 |
0.083 |
CH3SSH |
Hydrogen methyl disulfide |
rCS |
1.823 |
1.905 |
0.082 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.975 |
0.082 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.139 |
-0.081 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.139 |
-0.081 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.139 |
-0.081 |
C5H6 |
Propellane |
rCC |
1.596 |
1.677 |
0.081 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.506 |
0.081 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.662 |
-0.081 |
GeBr4 |
Germanium tetrabromide |
rGeBr |
2.272 |
2.353 |
0.081 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.435 |
0.081 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
2.215 |
0.080 |
CF2CCl2 |
difluorodichloroethylene |
rCCl |
1.706 |
1.786 |
0.080 |
AlC |
Aluminum carbide |
rCAl |
1.955 |
2.035 |
0.080 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.160 |
-0.080 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.838 |
0.079 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.229 |
0.079 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.527 |
0.079 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.487 |
0.079 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.643 |
0.078 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.478 |
0.078 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.098 |
0.077 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.666 |
0.076 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.781 |
0.076 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.781 |
0.076 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.468 |
0.076 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.233 |
0.076 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.295 |
0.075 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.295 |
0.075 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.295 |
0.075 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.295 |
0.075 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.295 |
0.075 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.295 |
0.075 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.327 |
0.075 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.714 |
0.074 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.495 |
0.074 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.527 |
0.074 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.527 |
0.074 |
HCCCl |
Chloroacetylene |
rCCl |
1.637 |
1.711 |
0.074 |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
1.997 |
0.074 |
NSe |
Nitrogen monoselenide |
rNSe |
1.652 |
1.724 |
0.072 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
1.581 |
0.072 |
CHSNH2 |
thioformamide |
rCS |
1.626 |
1.697 |
0.071 |
HNCS |
Isothiocyanic acid |
rCS |
1.567 |
1.638 |
0.071 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.739 |
0.071 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.646 |
0.070 |
C2H3NO |
Nitrosoethylene |
rNO |
1.220 |
1.290 |
0.070 |
C2H5I |
Ethyl iodide |
rCI |
2.151 |
2.220 |
0.069 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.663 |
0.069 |
HNCS |
Isothiocyanic acid |
rCS |
1.567 |
1.635 |
0.068 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.638 |
1.706 |
0.068 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.672 |
0.068 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
2.002 |
0.068 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.420 |
0.068 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.707 |
-0.067 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.261 |
0.067 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.261 |
0.067 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.674 |
0.067 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.657 |
0.067 |
PN |
Phosphorus mononitride |
rPN |
1.491 |
1.558 |
0.067 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.629 |
0.067 |
C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
1.496 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.306 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.306 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.306 |
0.066 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.306 |
0.066 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.040 |
0.065 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.641 |
0.064 |
CH3CSNH2 |
Ethanethioamide |
rCS |
1.647 |
1.710 |
0.063 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.433 |
0.063 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.433 |
0.063 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.339 |
0.063 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.273 |
0.062 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.360 |
0.062 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.744 |
0.062 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.286 |
0.062 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.781 |
0.062 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.781 |
0.062 |
CH3NO |
nitrosomethane |
rCN |
1.482 |
1.544 |
0.062 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.270 |
0.061 |
CH3CHS |
Thioacetaldehyde |
rCS |
1.610 |
1.671 |
0.061 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.535 |
0.060 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.535 |
0.060 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.535 |
0.060 |
C2H5Br |
Ethyl bromide |
rCBr |
1.950 |
2.010 |
0.060 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.240 |
0.060 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.196 |
0.060 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
1.985 |
0.060 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
1.467 |
0.060 |
CH3NO |
nitrosomethane |
rNO |
1.211 |
1.271 |
0.059 |
CH2I2 |
Diiodomethane |
rCI |
2.135 |
2.194 |
0.059 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.228 |
0.058 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.779 |
0.058 |
N2O4 |
Dinitrogen tetroxide |
rNO |
1.190 |
1.247 |
0.057 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
1.401 |
0.057 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
1.401 |
0.057 |
CH2CS |
Thioketene |
rCS |
1.554 |
1.611 |
0.057 |
C3H2O3 |
vinylene carbonate |
rCO |
1.364 |
1.421 |
0.057 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.256 |
0.057 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.072 |
0.057 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.427 |
0.057 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.427 |
0.057 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.215 |
1.272 |
0.057 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.256 |
0.057 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.256 |
0.057 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.545 |
0.057 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.427 |
-0.057 |
HCF |
Fluoromethylene |
rCF |
1.305 |
1.361 |
0.056 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.306 |
0.056 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.306 |
0.056 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.306 |
0.056 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.306 |
0.056 |
CSe |
Carbon monoselenide |
rCSe |
1.676 |
1.732 |
0.056 |
CHFClBr |
fluorochlorobromomethane |
rCBr |
1.928 |
1.984 |
0.056 |
CHFClBr |
fluorochlorobromomethane |
rCBr |
1.928 |
1.984 |
0.056 |
ONNO |
NO dimer |
rNO |
1.161 |
1.216 |
0.055 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.261 |
-0.054 |
OCS |
Carbonyl sulfide |
rCS |
1.560 |
1.614 |
0.054 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.004 |
0.054 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.004 |
0.054 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.004 |
0.054 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.375 |
0.053 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.375 |
0.053 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.237 |
0.053 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.237 |
0.053 |
FCO |
Carbonyl fluoride |
rCF |
1.326 |
1.379 |
0.053 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.375 |
0.053 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.375 |
0.053 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
0.969 |
0.053 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.495 |
0.053 |
HNO3 |
Nitric acid |
rNO |
1.199 |
1.251 |
0.052 |
C2H4O4 |
Formic acid dimer |
rCO |
1.217 |
1.269 |
0.052 |
BClF2 |
Chlorodifluoroborane |
rBCl |
1.728 |
1.780 |
0.052 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
1.472 |
0.051 |
NO |
Nitric oxide |
rNO |
1.154 |
1.205 |
0.051 |
H2CS |
Thioformaldehyde |
rCS |
1.611 |
1.662 |
0.051 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.382 |
1.433 |
0.051 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.382 |
1.433 |
0.051 |
CH3OCH3 |
Dimethyl ether |
rCO |
1.411 |
1.462 |
0.051 |
NH2SH |
Thiohydroxylamine |
rHS |
1.351 |
1.401 |
0.050 |
NH2SH |
Thiohydroxylamine |
rHS |
1.351 |
1.401 |
0.050 |
CHOOCHO |
diformyl ether |
rCO |
1.364 |
1.414 |
0.050 |
OH |
Hydroxyl radical |
rOH |
0.970 |
1.020 |
0.050 |
417 molecules.