Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.676 |
0.191 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.619 |
0.188 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.436 |
0.361 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.442 |
0.343 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.418 |
-0.112 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.697 |
0.107 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.855 |
0.141 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.727 |
0.166 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.228 |
3.143 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.455 |
2.368 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.287 |
0.811 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.829 |
0.742 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.541 |
0.471 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.544 |
0.244 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.749 |
0.542 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.925 |
0.104 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.157 |
0.124 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.244 |
0.206 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.573 |
0.141 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.577 |
0.159 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.285 |
0.115 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.663 |
0.129 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.685 |
0.108 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.813 |
0.101 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.408 |
0.127 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.123 |
0.232 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.709 |
0.164 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.792 |
0.146 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.278 |
0.113 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.285 |
0.102 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.758 |
0.129 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.779 |
0.182 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.872 |
0.176 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.811 |
0.113 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.209 |
0.128 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.308 |
0.144 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.871 |
0.118 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.709 |
0.239 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.298 |
0.112 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.503 |
0.111 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.635 |
0.109 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.712 |
0.108 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.340 |
-0.110 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.782 |
0.172 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.007 |
0.107 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.870 |
0.166 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.648 |
0.328 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.056 |
0.298 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.086 |
0.169 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.250 |
0.194 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.799 |
0.117 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.324 |
0.114 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.180 |
0.129 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.702 |
0.108 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.370 |
0.133 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.737 |
0.198 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.759 |
0.163 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.551 |
0.142 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.724 |
0.137 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.682 |
0.106 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.600 |
0.119 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.300 |
0.164 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.861 |
0.102 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.704 |
0.124 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.219 |
0.152 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.212 |
0.151 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.297 |
0.140 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.016 |
0.148 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.355 |
0.146 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.199 |
0.104 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.677 |
0.112 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.744 |
0.148 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.851 |
0.133 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.742 |
0.107 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.724 |
0.125 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.322 |
0.120 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.838 |
0.195 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.672 |
0.517 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.045 |
0.147 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.073 |
0.188 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.594 |
0.138 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.265 |
0.206 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.412 |
0.117 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.465 |
0.112 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.045 |
0.156 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.775 |
0.133 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.669 |
0.132 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.856 |
0.253 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.618 |
0.213 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.905 |
0.192 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.783 |
0.121 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.212 |
0.218 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.733 |
0.127 |
97 molecules.