Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.037 |
-0.946 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.018 |
0.182 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.081 |
0.150 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.020 |
0.143 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.087 |
0.130 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.865 |
0.103 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.970 |
0.171 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.636 |
0.151 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.599 |
0.168 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.930 |
0.153 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.912 |
0.126 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.918 |
0.100 |
CH2BrCl |
Methane, bromochloro- |
rCBr |
1.928 |
1.088 |
-0.840 |
CH2BrCl |
Methane, bromochloro- |
rHC |
1.115 |
1.900 |
0.785 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.088 |
-0.667 |
CH3CH2Cl |
Ethyl chloride |
rCCl |
1.789 |
1.928 |
0.140 |
C2H3Cl |
Ethene, chloro- |
rCCl |
1.726 |
1.848 |
0.122 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.929 |
0.109 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.880 |
0.113 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.907 |
0.105 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.942 |
0.144 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
1.911 |
0.113 |
CCl2O |
Phosgene |
rCCl |
1.737 |
1.877 |
0.141 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.863 |
0.116 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.501 |
0.453 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.474 |
1.357 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.186 |
0.740 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.901 |
0.157 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.919 |
0.167 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.894 |
0.113 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCCl |
1.776 |
1.904 |
0.128 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.900 |
0.156 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.834 |
0.105 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.924 |
0.134 |
CH2ClCHO |
chloroacetaldehyde |
rCCl |
1.782 |
1.913 |
0.131 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.351 |
1.819 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.896 |
0.779 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.180 |
0.345 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.426 |
0.107 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.864 |
0.122 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C3H6S |
Thietane |
rCS |
1.847 |
1.956 |
0.109 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.433 |
0.358 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.481 |
0.108 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.454 |
0.151 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.927 |
0.191 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.432 |
0.104 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.042 |
0.127 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.271 |
0.131 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.953 |
0.138 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.665 |
0.325 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.259 |
0.102 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.931 |
0.135 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.926 |
0.130 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.101 |
-0.429 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.462 |
0.363 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.866 |
0.104 |
CH2ClI |
chloroiodomethane |
rCCl |
1.774 |
1.900 |
0.126 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.863 |
0.189 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.923 |
0.178 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.908 |
0.109 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.635 |
-0.169 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.535 |
0.137 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.167 |
0.129 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.948 |
0.169 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.683 |
0.153 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.123 |
0.301 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.575 |
-0.149 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.818 |
0.106 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.986 |
0.272 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.799 |
0.102 |
CF3I |
trifluoroiodomethane |
rCI |
2.144 |
2.264 |
0.120 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.848 |
0.143 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.692 |
0.131 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.109 |
0.134 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.711 |
0.181 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.561 |
0.156 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.225 |
3.140 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.446 |
2.359 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.281 |
0.805 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.846 |
0.759 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.792 |
0.694 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.537 |
0.467 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.538 |
0.238 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.871 |
0.664 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.065 |
0.101 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.931 |
0.171 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.767 |
0.118 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.962 |
0.142 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.181 |
0.148 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.298 |
0.260 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.812 |
0.121 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.602 |
0.170 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.592 |
0.175 |
SeS |
Selenium monosulfide |
rSSe |
2.037 |
2.171 |
0.134 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.810 |
0.144 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.914 |
0.248 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.748 |
0.150 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.536 |
0.136 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
3.343 |
2.373 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.765 |
0.191 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.578 |
0.156 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.833 |
0.121 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.527 |
0.121 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.488 |
0.207 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.973 |
0.152 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.319 |
0.112 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.221 |
0.105 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.188 |
0.296 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.247 |
0.259 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.479 |
0.114 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.668 |
0.107 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.705 |
0.160 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.764 |
0.118 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.920 |
0.209 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.836 |
0.180 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.692 |
0.223 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.830 |
0.214 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.320 |
0.137 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.768 |
0.140 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.882 |
0.285 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.882 |
0.185 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.852 |
0.155 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.538 |
0.217 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.293 |
0.129 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.879 |
0.286 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.123 |
0.103 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.940 |
0.187 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.096 |
0.107 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.480 |
0.147 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.731 |
0.261 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.292 |
0.106 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.363 |
0.105 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.131 |
0.118 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.388 |
0.118 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.413 |
0.176 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.607 |
0.110 |
SiC2 |
Silicon dicarbide |
rCSi |
1.836 |
1.939 |
0.103 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.223 |
0.247 |
P2+ |
phosphorus diatomic cation |
rPP |
1.986 |
2.137 |
0.151 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.332 |
0.166 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.609 |
0.174 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.076 |
-0.143 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.826 |
0.215 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.165 |
0.107 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.301 |
0.717 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.050 |
0.150 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.586 |
-0.119 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.026 |
0.137 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.844 |
-0.207 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.042 |
0.112 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.152 |
0.235 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.997 |
0.157 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.936 |
0.111 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.309 |
0.253 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.357 |
0.147 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.205 |
0.154 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.580 |
0.148 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.414 |
0.177 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.533 |
-0.169 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.228 |
0.338 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.749 |
0.114 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.182 |
0.207 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.112 |
0.177 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.059 |
0.184 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.722 |
0.134 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.641 |
0.160 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.642 |
0.142 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.564 |
0.140 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.351 |
0.311 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.298 |
0.954 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.298 |
0.245 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.298 |
0.244 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.364 |
0.228 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.686 |
0.106 |
IF |
Iodine monofluoride |
rFI |
1.910 |
2.021 |
0.111 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.256 |
0.189 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.508 |
-0.212 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.444 |
0.127 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.245 |
0.183 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.901 |
0.136 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.860 |
0.141 |
HOI |
Hypoiodous acid |
rOI |
1.994 |
2.112 |
0.118 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.966 |
-0.146 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.687 |
0.147 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.594 |
0.118 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.207 |
0.204 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.350 |
0.193 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.032 |
0.164 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.398 |
0.189 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.263 |
0.167 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.770 |
0.174 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.232 |
0.257 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.335 |
0.135 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.719 |
0.282 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.847 |
0.130 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.749 |
0.114 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.620 |
0.120 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.720 |
0.121 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.306 |
0.105 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.149 |
0.131 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.812 |
0.169 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.566 |
0.118 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.046 |
0.109 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.771 |
0.616 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.095 |
0.197 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.631 |
0.313 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.164 |
0.280 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.620 |
0.164 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.346 |
0.287 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.566 |
0.104 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.428 |
0.133 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.101 |
0.212 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
2.009 |
0.184 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.843 |
0.201 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.219 |
0.140 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.112 |
0.207 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.699 |
0.162 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.563 |
-0.138 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.343 |
0.127 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
2.033 |
0.127 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.181 |
0.110 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.810 |
0.149 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.295 |
0.301 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.719 |
0.113 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.530 |
0.229 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.838 |
-0.111 |
236 molecules.