Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.633 |
0.148 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.584 |
0.153 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.861 |
0.106 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.844 |
0.100 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.131 |
0.105 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.436 |
0.361 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.916 |
0.101 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.447 |
0.348 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.799 |
0.125 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.864 |
0.119 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.888 |
0.109 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.103 |
0.281 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.924 |
0.210 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.858 |
0.161 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.807 |
0.103 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.537 |
0.132 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.642 |
0.112 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.203 |
3.118 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.432 |
2.345 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.834 |
0.747 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.782 |
0.684 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.529 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.530 |
0.230 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.745 |
0.538 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.865 |
0.105 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.955 |
0.134 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.151 |
0.118 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.253 |
0.215 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.796 |
0.105 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.557 |
0.125 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.555 |
0.137 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.628 |
0.224 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.624 |
0.210 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.803 |
0.162 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.457 |
0.176 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.122 |
0.230 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.198 |
0.210 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.539 |
0.127 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.651 |
0.106 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.286 |
0.120 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.646 |
0.177 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.794 |
0.178 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.387 |
0.166 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.284 |
0.101 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.724 |
0.128 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.492 |
0.171 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.205 |
0.124 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.264 |
0.100 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.823 |
0.229 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.873 |
0.119 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.440 |
0.107 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.678 |
0.209 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.221 |
0.208 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.461 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.301 |
-0.149 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.910 |
-0.190 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.297 |
0.131 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.587 |
0.152 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.811 |
0.200 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.007 |
0.107 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.812 |
0.107 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.328 |
-0.430 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.591 |
0.271 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.091 |
0.174 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.262 |
0.206 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.338 |
0.128 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.175 |
0.124 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.383 |
0.146 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.258 |
0.128 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.537 |
0.128 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.642 |
0.103 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.287 |
0.257 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.599 |
0.118 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.358 |
0.318 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.140 |
-0.100 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.250 |
0.907 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.251 |
0.198 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.250 |
0.196 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.325 |
0.189 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.218 |
0.151 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.212 |
0.150 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.911 |
0.146 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.913 |
0.453 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.161 |
0.158 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.314 |
0.157 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.014 |
0.146 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.370 |
0.161 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.226 |
0.130 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.743 |
0.147 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.197 |
0.221 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.831 |
0.114 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.431 |
0.276 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.059 |
0.161 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.595 |
0.277 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.288 |
-0.112 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.078 |
0.194 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.583 |
0.127 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.278 |
0.219 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.408 |
0.113 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.048 |
0.159 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.777 |
0.135 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.669 |
0.132 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.618 |
0.213 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.739 |
0.136 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.765 |
0.104 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.230 |
0.236 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.466 |
0.165 |
111 molecules.