Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
CH3SOCH3 | Dimethyl sulfoxide | rCS | 1.799 | 1.993 | 0.194 |
CH3SOCH3 | Dimethyl sulfoxide | rSO | 1.485 | 1.620 | 0.135 |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | 2.053 | 0.276 |
C2H6O2S | Dimethyl sulfone | rSO | 1.431 | 1.628 | 0.197 |
CH2BrCl | Methane, bromochloro- | rCCl | 1.755 | 1.867 | 0.112 |
CH3NO2 | Methane, nitro- | rCN | 1.489 | 1.616 | 0.127 |
CF3Br | Bromotrifluoromethane | rCBr | 1.923 | 2.053 | 0.129 |
CF2Cl2 | difluorodichloromethane | rCCl | 1.744 | 1.929 | 0.185 |
CF3Cl | Methane, chlorotrifluoro- | rCCl | 1.752 | 1.978 | 0.226 |
ClCOClCO | Oxalyl chloride | rCCl | 1.744 | 1.885 | 0.141 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.557 | 0.109 |
C4H8O2 | Ethyl acetate | rCO | 1.345 | 1.446 | 0.101 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.439 | 0.364 |
N2H4 | Hydrazine | rNN | 1.446 | 1.576 | 0.130 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.107 | -0.423 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.477 | 0.378 |
CHFClBr | fluorochlorobromomethane | rCCl | 1.745 | 1.925 | 0.180 |
C2H4F2 | 1,2-difluoroethane | rCC | 1.493 | 1.606 | 0.113 |
C2H4F2 | 1,2-difluoroethane | rCC | 1.501 | 1.610 | 0.109 |
CO+ | carbon monoxide cation | rCO | 1.115 | 1.222 | 0.106 |
C3H2O3 | vinylene carbonate | rCO | 1.364 | 1.479 | 0.115 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.082 | -0.448 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.142 | 0.319 |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.474 | -0.108 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.945 | 0.231 |
C2H2ClF | 1-chloro-1-fluoroethylene | rCCl | 1.704 | 1.847 | 0.143 |
SF6 | Sulfur Hexafluoride | rSF | 1.561 | 1.764 | 0.203 |
ClNO | Nitrosyl chloride | rNO | 1.139 | 1.254 | 0.115 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.281 | 3.196 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.493 | 2.406 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.288 | 0.812 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.848 | 0.761 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.803 | 0.705 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.792 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.529 | 0.459 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.109 | -0.406 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.523 | 0.223 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 2.070 | 0.863 |
OH- | hydroxide anion | rOH | 0.964 | 1.127 | 0.163 |
OH+ | hydoxyl cation | rOH | 1.029 | 1.131 | 0.102 |
NHCl2 | dichloroamine | rNCl | 1.760 | 1.896 | 0.136 |
TeO2 | Tellurium Dioxide | rOTe | 1.830 | 1.945 | 0.115 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.757 | 0.150 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.638 | 0.206 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.650 | 0.233 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.439 | 0.124 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.698 | 0.164 |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.701 | 0.124 |
NaI | Sodium Iodide | rNaI | 2.711 | 2.572 | -0.139 |
KH | Potassium hydride | rKH | 2.243 | 2.133 | -0.109 |
HNO3 | Nitric acid | rNO | 1.406 | 1.555 | 0.149 |
HNO3 | Nitric acid | rNO | 1.199 | 1.309 | 0.110 |
HNO3 | Nitric acid | rNO | 1.211 | 1.318 | 0.107 |
H2O2 | Hydrogen peroxide | rOH | 0.950 | 1.052 | 0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.400 | 0.187 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 2.113 | 0.222 |
HN3 | hydrogen azide | rNH | 0.975 | 1.093 | 0.118 |
NF3 | Nitrogen trifluoride | rNF | 1.365 | 1.466 | 0.101 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.774 | 0.229 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.774 | 0.128 |
FNO | Nitrosyl fluoride | rNO | 1.136 | 1.279 | 0.143 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.762 | 0.134 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.826 | 0.128 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.332 | 0.251 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.953 | 0.163 |
FNO2 | Nitryl fluoride | rNO | 1.180 | 1.310 | 0.130 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.736 | 0.142 |
N2O | Nitrous oxide | rNN | 1.128 | 1.236 | 0.108 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.910 | 0.157 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.817 | 0.347 |
NO+ | nitric oxide cation | rNO | 1.066 | 1.214 | 0.148 |
NO | Nitric oxide | rNO | 1.154 | 1.255 | 0.101 |
NO2 | Nitrogen dioxide | rNO | 1.193 | 1.317 | 0.124 |
NHF2 | difluoramine | rHN | 1.026 | 1.127 | 0.101 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 2.010 | 0.228 |
N2O4 | Dinitrogen tetroxide | rNO | 1.190 | 1.304 | 0.114 |
GeSe | Germanium monoselenide | rGeSe | 2.135 | 2.026 | -0.108 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.812 | 0.201 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.497 | -0.392 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.567 | -0.191 |
S3 | Sulfur trimer | rSS | 1.917 | 2.020 | 0.103 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.746 | 0.107 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.052 | -0.128 |
TeO | Tellurium monoxide | rOTe | 1.825 | 1.949 | 0.124 |
SeF4 | Selenium tetrafluoride | rFSe | 1.682 | 1.878 | 0.196 |
SeF4 | Selenium tetrafluoride | rFSe | 1.771 | 1.879 | 0.108 |
GeH | germylidene | rGeH | 1.588 | 1.430 | -0.158 |
NH3BF3 | Amminetrifluoroboron | rBN | 1.673 | 2.161 | 0.488 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.713 | 0.126 |
SO | Sulfur monoxide | rSO | 1.481 | 1.618 | 0.137 |
SO | Sulfur monoxide | rOS | 1.500 | 1.624 | 0.124 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.245 | 0.109 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.683 | 0.104 |
GaF | Gallium monofluoride | rFGa | 1.774 | 1.462 | -0.312 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.828 | 0.123 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.836 | 0.117 |
HOI | Hypoiodous acid | rOI | 1.994 | 2.119 | 0.125 |
SeCl2 | Selenium Dichloride | rClSe | 2.157 | 2.259 | 0.102 |
C2H4O4 | Formic acid dimer | rCO | 1.217 | 1.329 | 0.112 |
IO | Iodine monoxide | rIO | 1.868 | 2.067 | 0.199 |
BClF2 | Chlorodifluoroborane | rBCl | 1.728 | 1.836 | 0.108 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.641 | -0.104 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.776 | 0.180 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.786 | 0.151 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.863 | 0.145 |
GaCl | Gallium monochloride | rClGa | 2.202 | 1.949 | -0.253 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.799 | 0.156 |
FSN | Thiazyl fluoride | rNS | 1.448 | 1.591 | 0.143 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.601 | 0.446 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.482 | 0.165 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.476 | -0.148 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.640 | 0.184 |
SSO | Disulfur monoxide | rSS | 1.884 | 2.026 | 0.141 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.239 | 0.180 |
GeH2 | germylene | rGeH | 1.588 | 1.455 | -0.133 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.798 | 0.156 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.413 | -0.666 |
C5H6 | Propellane | rCC | 1.596 | 1.711 | 0.115 |
C2H3NO | Nitrosoethylene | rCN | 1.439 | 1.567 | 0.128 |
H2COO | Dioxymethyl radical | rCO | 1.272 | 1.374 | 0.102 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.774 | 0.112 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.184 | 0.190 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.506 | 0.205 |