Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.729 |
0.244 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.653 |
0.222 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.911 |
0.113 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.149 |
0.123 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.914 |
0.133 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.910 |
0.120 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
rCCl |
1.780 |
1.886 |
0.106 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.441 |
0.366 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.257 |
0.954 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.825 |
0.103 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.939 |
0.135 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.340 |
3.320 |
1.980 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.460 |
1.071 |
-0.389 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.345 |
-0.195 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.086 |
-0.444 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.429 |
0.330 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.916 |
0.103 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.777 |
0.103 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.238 |
0.200 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.819 |
0.108 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.836 |
0.122 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.827 |
0.130 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.675 |
0.114 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.566 |
0.161 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.655 |
0.125 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.193 |
3.108 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.437 |
2.350 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.269 |
0.793 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.804 |
0.717 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.750 |
0.652 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.529 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.078 |
-0.437 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.531 |
0.231 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.703 |
0.496 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.811 |
0.162 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.954 |
0.133 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.161 |
0.128 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.246 |
0.208 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.793 |
0.102 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.534 |
0.102 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.551 |
0.133 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.812 |
0.146 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.273 |
0.103 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.805 |
0.140 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
2.498 |
1.084 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
2.238 |
0.834 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.764 |
0.123 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
2.511 |
1.111 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.706 |
0.108 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.590 |
0.168 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.816 |
0.105 |
KH |
Potassium hydride |
rKH |
2.243 |
2.346 |
0.104 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.262 |
0.186 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.562 |
0.119 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.211 |
0.168 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.399 |
0.118 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
3.031 |
0.210 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.183 |
0.132 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.091 |
0.199 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.185 |
0.197 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.537 |
0.124 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.687 |
0.102 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.759 |
0.113 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.650 |
0.105 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.272 |
0.106 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.285 |
0.114 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.807 |
0.118 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.595 |
0.126 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.365 |
0.145 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.288 |
0.105 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.833 |
0.136 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.702 |
0.105 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.468 |
0.147 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.229 |
0.153 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.586 |
0.143 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.328 |
0.165 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.730 |
0.136 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.209 |
0.278 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.224 |
0.167 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.140 |
0.120 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.160 |
0.171 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.127 |
0.108 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.317 |
0.193 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.191 |
0.171 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.721 |
0.251 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.302 |
0.116 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.496 |
0.104 |
S8 |
Octasulfur |
rSS |
2.059 |
2.240 |
0.181 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.608 |
-0.174 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.614 |
-0.250 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.213 |
0.201 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.851 |
0.108 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.517 |
0.247 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.770 |
0.181 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
6.544 |
5.190 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.238 |
0.128 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.399 |
0.189 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.371 |
0.151 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
3.440 |
1.829 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
2.149 |
0.120 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.246 |
0.346 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.673 |
0.111 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.007 |
0.118 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.551 |
0.793 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.586 |
0.266 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.070 |
0.153 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.342 |
0.123 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.252 |
0.195 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.339 |
0.129 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.188 |
0.138 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.547 |
0.115 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.215 |
0.139 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.401 |
0.164 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.260 |
0.130 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.778 |
0.128 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.197 |
0.307 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.591 |
0.182 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.661 |
0.122 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.706 |
0.110 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.263 |
0.233 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.693 |
0.117 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.688 |
0.100 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.394 |
0.354 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.244 |
0.901 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.245 |
0.192 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.244 |
0.190 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.288 |
0.152 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.236 |
0.169 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.237 |
0.176 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
3.784 |
2.019 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.806 |
0.133 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
6.931 |
4.471 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.670 |
0.194 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.758 |
0.140 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.288 |
0.131 |
IO |
Iodine monoxide |
rIO |
1.868 |
8.276 |
6.408 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.399 |
0.190 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.209 |
0.113 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
7.407 |
5.811 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.694 |
0.719 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.557 |
0.121 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
5.878 |
4.161 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.999 |
0.364 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.700 |
0.107 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.607 |
0.107 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.702 |
0.103 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.343 |
0.141 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.238 |
0.220 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.171 |
0.234 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.094 |
0.196 |
BCl |
boron monochloride |
rBCl |
1.719 |
1.840 |
0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.398 |
0.138 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.050 |
0.165 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.559 |
0.103 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.258 |
0.200 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.442 |
0.147 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.496 |
0.144 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.017 |
0.128 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.892 |
0.105 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.189 |
0.110 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.195 |
0.290 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
7.000 |
3.109 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.731 |
0.194 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
9.691 |
8.286 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.834 |
0.121 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.906 |
0.204 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.209 |
0.215 |
168 molecules.