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 | rSO | 1.485 | 1.676 | 0.191 |
CH3SOCH3 | Dimethyl sulfoxide | rCS | 1.799 | 1.942 | 0.143 |
C2H6O2S | Dimethyl sulfone | rSO | 1.431 | 1.645 | 0.214 |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | 1.924 | 0.147 |
CH3Cl | Methyl chloride | rCCl | 1.785 | 1.889 | 0.104 |
CH2BrCl | Methane, bromochloro- | rCCl | 1.755 | 1.864 | 0.109 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.926 | 0.106 |
CH3CHClCH3 | Propane, 2-chloro- | rCCl | 1.798 | 1.944 | 0.146 |
CF2Cl2 | difluorodichloromethane | rCCl | 1.744 | 1.855 | 0.111 |
ClCOClCO | Oxalyl chloride | rCCl | 1.744 | 1.862 | 0.118 |
C6H4Cl2 | 1,4-dichlorobenzene | rCCl | 1.729 | 1.830 | 0.101 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | rCCl | 1.742 | 1.855 | 0.113 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.433 | 0.358 |
CH2BrF | Methane, bromofluoro- | rCBr | 1.915 | 2.033 | 0.118 |
C2H4S | Thiirane | rCS | 1.815 | 1.937 | 0.122 |
CHFClBr | fluorochlorobromomethane | rCCl | 1.745 | 1.864 | 0.119 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | rCCl | 1.799 | 1.914 | 0.115 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.942 | 0.163 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.144 | 0.322 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.720 | 0.130 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.916 | 0.202 |
C2H2ClF | 1-chloro-1-fluoroethylene | rCCl | 1.704 | 1.811 | 0.107 |
SF6 | Sulfur Hexafluoride | rSF | 1.561 | 1.759 | 0.198 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.111 | 0.136 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.241 | 3.156 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.448 | 2.361 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.284 | 0.808 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.832 | 0.745 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.786 | 0.688 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.768 | 0.670 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.531 | 0.461 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.097 | -0.418 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.529 | 0.229 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.888 | 0.681 |
NHCl2 | dichloroamine | rNCl | 1.760 | 1.926 | 0.166 |
CBr | Carbon monobromide | rCBr | 1.821 | 1.955 | 0.134 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.268 | 0.230 |
CH2Cl | chloromethyl radical | rCCl | 1.691 | 1.791 | 0.100 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.718 | 0.111 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.632 | 0.200 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.631 | 0.213 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.692 | 0.158 |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.709 | 0.132 |
KH | Potassium hydride | rKH | 2.243 | 2.352 | 0.109 |
HNO3 | Nitric acid | rNO | 1.406 | 1.517 | 0.111 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.477 | 0.196 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 2.147 | 0.255 |
NF3 | Nitrogen trifluoride | rNF | 1.365 | 1.475 | 0.110 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.758 | 0.213 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.817 | 0.171 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.768 | 0.152 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.786 | 0.158 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.860 | 0.163 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.288 | 0.207 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.307 | 0.143 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.570 | 0.103 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.844 | 0.250 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.940 | 0.187 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.746 | 0.277 |
GeCl2 | Germanium dichloride | rClGe | 2.186 | 2.307 | 0.121 |
SiO | Silicon monoxide | rSiO | 1.510 | 1.610 | 0.100 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.924 | 0.142 |
SiC2 | Silicon dicarbide | rCSi | 1.836 | 1.946 | 0.110 |
Se2 | Selenium diatomic | rSeSe | 2.166 | 2.298 | 0.132 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.579 | 0.144 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.804 | 0.193 |
PS | phosphorus sulfide | rPS | 1.900 | 2.046 | 0.146 |
SiS | silicon monosulfide | rSiS | 1.929 | 2.050 | 0.121 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.909 | 0.151 |
S3 | Sulfur trimer | rSS | 1.917 | 2.125 | 0.208 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.752 | 0.113 |
H2S2 | Disulfane | rSS | 2.056 | 2.277 | 0.220 |
SeF4 | Selenium tetrafluoride | rFSe | 1.682 | 1.814 | 0.132 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.681 | 0.119 |
SiH3Br | bromosilane | rSiBr | 2.210 | 2.321 | 0.111 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.208 | 0.158 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.716 | 0.122 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.375 | 0.138 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.760 | 0.172 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.699 | 0.123 |
SO | Sulfur monoxide | rSO | 1.481 | 1.657 | 0.176 |
SO | Sulfur monoxide | rOS | 1.500 | 1.657 | 0.157 |
SO+ | sulfur monoxide cation | rOS | 1.424 | 1.579 | 0.155 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.347 | 0.211 |
BrF | Bromine monofluoride | rFBr | 1.759 | 1.883 | 0.124 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.735 | 0.155 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.257 | 0.190 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.247 | 0.186 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.840 | 0.135 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.841 | 0.122 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.613 | 0.137 |
SeCl2 | Selenium Dichloride | rClSe | 2.157 | 2.340 | 0.183 |
SiBr | Silicon monobromide | rSiBr | 2.209 | 2.363 | 0.154 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | 2.240 | 0.145 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.769 | 0.173 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.875 | 0.157 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.777 | 0.142 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.756 | 0.157 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.318 | 0.116 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.872 | 0.229 |
FSN | Thiazyl fluoride | rNS | 1.448 | 1.567 | 0.119 |
BH3PH3 | borane phosphine | rBP | 1.937 | 2.043 | 0.106 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.797 | 0.642 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.073 | 0.175 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.639 | 0.321 |
SSO | Disulfur monoxide | rSS | 1.884 | 2.114 | 0.230 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.649 | 0.193 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.298 | 0.240 |
OPCl | Phosphorus oxychloride | rPO | 1.462 | 1.589 | 0.127 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.419 | 0.124 |
S2 | Sulfur diatomic | rSS | 1.889 | 2.077 | 0.188 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.846 | 0.204 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.343 | 0.128 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.839 | 0.178 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.238 | 0.244 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.766 | 0.160 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.540 | 0.238 |