Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.909 |
-1.074 |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.697 |
1.277 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.625 |
1.085 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.517 |
0.517 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.985 |
-0.110 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.630 |
0.145 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.902 |
0.103 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.585 |
0.154 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.865 |
0.110 |
CH3CH2Cl |
Ethyl chloride |
rCCl |
1.789 |
1.893 |
0.104 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.904 |
0.106 |
CH3CHSHCH3 |
2-Propanethiol |
rSH |
1.345 |
1.112 |
-0.233 |
CH3CHSHCH3 |
2-Propanethiol |
rCS |
1.849 |
1.747 |
-0.102 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
1.944 |
0.146 |
CCl2O |
Phosgene |
rCCl |
1.737 |
1.839 |
0.103 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.896 |
0.149 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.481 |
0.433 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.452 |
1.335 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.174 |
0.728 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.857 |
0.113 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.866 |
0.114 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.145 |
0.119 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.850 |
0.106 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.123 |
-0.213 |
C3H6O |
2-Propen-1-ol |
rOH |
0.960 |
4.117 |
3.157 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
3.698 |
2.606 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
2.694 |
1.603 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
2.472 |
1.394 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
2.386 |
1.284 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
2.119 |
1.023 |
C3H6O |
2-Propen-1-ol |
rCO |
1.428 |
2.107 |
0.679 |
C3H6O |
2-Propen-1-ol |
rCC |
1.337 |
1.995 |
0.658 |
C3H6O |
2-Propen-1-ol |
rCC |
1.502 |
0.989 |
-0.513 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.324 |
1.792 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.904 |
0.787 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.164 |
0.329 |
C5H8O |
Cyclopentanone |
rCC |
1.557 |
2.419 |
0.862 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.253 |
0.950 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.920 |
0.105 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.912 |
0.109 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.049 |
-0.351 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.673 |
-0.146 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.444 |
0.345 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.897 |
0.135 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.819 |
0.145 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.877 |
0.132 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.526 |
-0.278 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.528 |
-0.276 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.250 |
0.212 |
C5H8O |
Methyl cyclopropyl ketone |
rCH |
1.126 |
2.554 |
1.428 |
C5H8O |
Methyl cyclopropyl ketone |
rCO |
1.225 |
1.516 |
0.291 |
C5H8O |
Methyl cyclopropyl ketone |
rCC |
1.510 |
1.228 |
-0.282 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.898 |
0.120 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.631 |
0.101 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.095 |
0.273 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.865 |
0.153 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.934 |
0.220 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.855 |
0.159 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.814 |
0.110 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.542 |
0.137 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.666 |
0.136 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.203 |
3.118 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.424 |
2.337 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.766 |
0.668 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.526 |
0.456 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.526 |
0.226 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.776 |
0.569 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.879 |
0.119 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.821 |
0.172 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.940 |
0.119 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.159 |
0.126 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.348 |
0.125 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
1.628 |
0.115 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.261 |
0.223 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.791 |
0.100 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.572 |
0.140 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.566 |
0.149 |
SeS |
Selenium monosulfide |
rSSe |
2.037 |
2.179 |
0.143 |
HClO4 |
perchloric acid |
rOH |
0.980 |
3.310 |
2.330 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.679 |
0.265 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.483 |
-0.158 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.623 |
0.223 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.810 |
0.212 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.559 |
0.137 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.708 |
0.134 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.349 |
0.273 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.562 |
0.119 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.232 |
0.189 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.455 |
0.174 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.143 |
0.251 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.211 |
0.223 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.545 |
0.132 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.699 |
0.113 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.668 |
0.123 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.290 |
0.125 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.655 |
0.186 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.804 |
0.188 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.392 |
0.171 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.294 |
0.111 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.736 |
0.108 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.754 |
0.158 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.822 |
0.125 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.813 |
0.116 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.504 |
0.183 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.815 |
0.119 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.338 |
0.262 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.561 |
0.118 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.225 |
0.145 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.268 |
0.105 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.839 |
0.245 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.152 |
0.221 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.272 |
0.215 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.140 |
0.120 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.889 |
0.136 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.197 |
0.208 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.450 |
0.117 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.126 |
0.107 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.209 |
0.189 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.309 |
0.185 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.693 |
0.223 |
S8 |
Octasulfur |
rSS |
2.059 |
2.250 |
0.191 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.232 |
0.219 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.415 |
0.145 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.457 |
0.219 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.599 |
0.102 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.308 |
-0.142 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.577 |
0.111 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.420 |
0.210 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.299 |
0.133 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.582 |
0.147 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
1.883 |
-0.337 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.765 |
0.155 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.022 |
0.122 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.852 |
0.147 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.887 |
-0.165 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.639 |
0.319 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.585 |
-0.173 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.109 |
0.192 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.971 |
0.131 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.367 |
0.148 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.269 |
0.213 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.333 |
0.123 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.181 |
0.131 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.549 |
0.117 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.595 |
-0.150 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.216 |
0.140 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.382 |
0.145 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.265 |
0.135 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.767 |
0.117 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.400 |
-0.302 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.198 |
0.308 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.104 |
0.130 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.540 |
0.131 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.663 |
0.124 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.048 |
0.113 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.992 |
0.117 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.327 |
0.297 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.692 |
0.105 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.083 |
0.116 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.612 |
0.131 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.613 |
0.113 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.536 |
0.112 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.371 |
0.331 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.258 |
0.915 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.258 |
0.205 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.258 |
0.204 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.331 |
0.195 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.227 |
0.160 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.219 |
0.157 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.894 |
0.129 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.020 |
-0.440 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.656 |
0.116 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.173 |
0.170 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.318 |
0.161 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.015 |
0.147 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.370 |
0.161 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.235 |
0.140 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.749 |
0.153 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.201 |
0.226 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.329 |
0.129 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.531 |
-0.118 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.667 |
0.230 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.831 |
0.113 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.604 |
0.104 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
rCC |
1.498 |
1.603 |
0.105 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.133 |
0.115 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.750 |
0.107 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.695 |
0.540 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.063 |
0.165 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.603 |
0.286 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.292 |
-0.108 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.104 |
0.219 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.595 |
0.139 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.296 |
0.238 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.406 |
0.111 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.062 |
0.173 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.971 |
0.146 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.796 |
0.154 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.051 |
0.146 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.641 |
-0.249 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.672 |
0.135 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.613 |
0.208 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.792 |
0.189 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.834 |
0.121 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.909 |
0.208 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.308 |
0.237 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
2.084 |
0.178 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.778 |
0.116 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.248 |
0.254 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.469 |
0.167 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.826 |
-0.123 |
217 molecules.