Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.744 |
0.259 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.695 |
0.264 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.908 |
0.110 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.167 |
0.141 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.911 |
0.130 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.900 |
0.110 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
rCCl |
1.780 |
1.881 |
0.101 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.447 |
0.372 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.257 |
0.954 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.843 |
0.121 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.938 |
0.135 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.340 |
3.331 |
1.991 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.460 |
1.073 |
-0.387 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.349 |
-0.191 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.088 |
-0.442 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.432 |
0.333 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.914 |
0.101 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.775 |
0.101 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.208 |
0.170 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.631 |
0.101 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.041 |
0.219 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.699 |
0.109 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.819 |
0.105 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.817 |
0.120 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.699 |
0.138 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.616 |
0.211 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.693 |
0.163 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.208 |
3.123 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.452 |
2.365 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.274 |
0.798 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.811 |
0.724 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.753 |
0.655 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.535 |
0.465 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.082 |
-0.433 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.534 |
0.234 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.743 |
0.536 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.797 |
0.148 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.947 |
0.126 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.172 |
0.139 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.211 |
0.173 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.559 |
0.127 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.585 |
0.168 |
AlCl3 |
Aluminum trichloride |
rAlCl |
2.060 |
2.163 |
0.103 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.891 |
0.224 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.770 |
0.105 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
2.451 |
1.037 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
2.085 |
0.681 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.757 |
0.116 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
2.385 |
0.985 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.704 |
0.106 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.644 |
0.110 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.648 |
0.226 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.707 |
0.133 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.818 |
0.107 |
KH |
Potassium hydride |
rKH |
2.243 |
2.459 |
0.217 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.614 |
0.171 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.208 |
0.132 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.201 |
0.158 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.392 |
0.111 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
3.074 |
0.253 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.203 |
0.152 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.145 |
0.157 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.040 |
0.149 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.563 |
0.150 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.717 |
0.131 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.683 |
0.122 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.684 |
0.139 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.773 |
0.127 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.276 |
0.111 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.822 |
0.133 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.576 |
0.107 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.773 |
0.157 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.351 |
0.131 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.303 |
0.120 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.824 |
0.127 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.708 |
0.111 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.443 |
0.122 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.649 |
0.206 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.177 |
0.101 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.316 |
0.152 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.821 |
0.228 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.169 |
0.238 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.191 |
0.134 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.156 |
0.136 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.157 |
0.168 |
Cl3PO |
Phosphoryl chloride |
rPO |
1.455 |
1.570 |
0.115 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.148 |
0.129 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.307 |
0.183 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.190 |
0.170 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.709 |
0.240 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.290 |
0.104 |
S8 |
Octasulfur |
rSS |
2.059 |
2.207 |
0.148 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.589 |
-0.193 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.593 |
-0.271 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.176 |
0.164 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.728 |
0.124 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.638 |
0.112 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.524 |
0.254 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.599 |
0.102 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.793 |
0.204 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.699 |
0.110 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
6.789 |
5.435 |
SiC2 |
Silicon dicarbide |
rCSi |
1.836 |
1.938 |
0.102 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.582 |
0.115 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.273 |
0.173 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.353 |
0.143 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.412 |
0.193 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
3.771 |
2.160 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
2.160 |
0.131 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.196 |
0.296 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.695 |
0.133 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.007 |
0.118 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.930 |
1.172 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.590 |
0.270 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.057 |
0.140 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.325 |
0.106 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.214 |
0.158 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.337 |
0.127 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.196 |
0.146 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.642 |
0.118 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.702 |
0.107 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.232 |
0.156 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.392 |
0.155 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.305 |
0.175 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.782 |
0.132 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.142 |
0.252 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.735 |
0.100 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.651 |
0.242 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.695 |
0.156 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.731 |
0.135 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.222 |
0.192 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.717 |
0.141 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.712 |
0.124 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.676 |
0.100 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.582 |
0.101 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.408 |
0.368 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.209 |
0.866 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.209 |
0.156 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.209 |
0.155 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.266 |
0.130 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.707 |
0.128 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.248 |
0.181 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.253 |
0.192 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
4.054 |
2.289 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.794 |
0.121 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
6.931 |
4.471 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.711 |
0.235 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.161 |
0.159 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.769 |
0.151 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.276 |
0.119 |
IO |
Iodine monoxide |
rIO |
1.868 |
8.473 |
6.605 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.395 |
0.186 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.234 |
0.139 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
2.319 |
0.120 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
8.376 |
6.780 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.195 |
0.219 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.644 |
0.207 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
8.018 |
6.300 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
2.013 |
0.378 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.732 |
0.139 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.637 |
0.137 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.726 |
0.127 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.220 |
0.203 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.765 |
0.122 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.560 |
0.112 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.169 |
0.232 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.080 |
0.182 |
BBr |
Boron monobromide |
rBBr |
1.888 |
1.989 |
0.101 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.368 |
0.103 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.583 |
0.265 |
BCl |
boron monochloride |
rBCl |
1.719 |
1.825 |
0.105 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.416 |
0.156 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.029 |
0.145 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.589 |
0.133 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.231 |
0.172 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.463 |
0.168 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.012 |
0.123 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.917 |
0.131 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.743 |
0.102 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.204 |
0.125 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.378 |
0.473 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
7.504 |
3.614 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.702 |
0.165 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.844 |
0.143 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
2.143 |
0.237 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.202 |
0.131 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.767 |
0.106 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.162 |
0.168 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.725 |
0.119 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.471 |
0.169 |
191 molecules.