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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.252 | 3.167 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.434 | 2.347 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.277 | 0.801 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.942 | 0.787 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.848 | 0.761 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.854 | 0.759 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.849 | 0.754 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.797 | 0.699 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.743 | 0.537 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.648 | 0.493 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.513 | 0.443 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.528 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.527 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.528 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.527 | 0.435 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.525 | 0.432 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.107 | -0.423 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.107 | -0.408 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.500 | 0.370 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.428 | 0.353 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.488 | 0.333 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.854 | 0.326 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.849 | 0.321 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.527 | -0.293 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.528 | -0.292 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.176 | 0.278 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.333 | 0.256 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.994 | -0.222 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.513 | 0.213 |
S3 | Sulfur trimer | rSS | 1.917 | 2.127 | 0.210 |
ONNO | NO dimer | rNN | 2.236 | 2.031 | -0.205 |
Si2H2 | disilyne | rSiH | 1.668 | 1.477 | -0.191 |
Si2H2 | disilyne | rSiH | 1.668 | 1.514 | -0.154 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.896 | 0.138 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.215 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.215 | 0.117 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.891 | 0.109 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.187 | 0.107 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.749 | 0.106 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.100 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.100 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.100 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.100 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.628 | 0.098 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.172 | 0.093 |
Si2H2 | disilyne | rSiH | 1.668 | 1.759 | 0.091 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.980 | 0.091 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.804 | 0.090 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.128 | -0.088 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.146 | 0.087 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.632 | 0.087 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.554 | 0.085 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.613 | 0.083 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.056 | 0.081 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.833 | 0.080 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.668 | 0.078 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.373 | 0.078 |
SiBr | Silicon monobromide | rSiBr | 2.209 | 2.286 | 0.077 |
SeF4 | Selenium tetrafluoride | rFSe | 1.682 | 1.757 | 0.075 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.649 | 0.073 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.636 | 0.073 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.606 | 0.072 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.651 | 0.072 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.138 | 0.071 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.324 | 0.071 |
SF6 | Sulfur Hexafluoride | rSF | 1.561 | 1.631 | 0.070 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.657 | 0.070 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.064 | 0.070 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.422 | 0.070 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.518 | 0.070 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.146 | -0.069 |
CH2BrF | Methane, bromofluoro- | rCBr | 1.915 | 1.984 | 0.069 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.774 | 0.069 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.774 | 0.069 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.662 | 0.068 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.722 | 0.067 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.129 | 0.067 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.712 | 0.066 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.012 | -0.066 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.267 | 0.066 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.843 | 0.065 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.497 | 0.064 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.085 | 0.064 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.482 | 0.064 |
HCO | Formyl radical | rCH | 1.080 | 1.144 | 0.064 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.200 | 0.064 |
SO | Sulfur monoxide | rSO | 1.481 | 1.545 | 0.064 |
SO | Sulfur monoxide | rSO | 1.481 | 1.545 | 0.064 |
C2H6O2S | Dimethyl sulfone | rSO | 1.431 | 1.495 | 0.064 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.301 | 0.064 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.670 | 0.064 |
SO | Sulfur monoxide | rSO | 1.481 | 1.544 | 0.063 |
SO | Sulfur monoxide | rSO | 1.481 | 1.544 | 0.063 |
GeF4 | Germanium tetrafluoride | rFGe | 1.670 | 1.733 | 0.063 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.954 | 0.063 |
SSO | Disulfur monoxide | rSS | 1.884 | 1.947 | 0.063 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | 2.157 | 0.062 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.342 | 0.061 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.689 | 0.061 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.517 | 0.061 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.661 | 0.061 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.225 | 0.061 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.098 | 0.060 |
CH3SOCH3 | Dimethyl sulfoxide | rCS | 1.799 | 1.858 | 0.059 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.229 | 0.059 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.720 | 0.059 |
SiBr4 | Silicon tetrabromide | rSiBr | 2.183 | 2.242 | 0.059 |
GeF+ | Germanium monofluoride cation | rFGe | 1.665 | 1.724 | 0.059 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.699 | 0.057 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.786 | 0.057 |
BrF | Bromine monofluoride | rFBr | 1.759 | 1.815 | 0.056 |
SiH3Br | bromosilane | rSiBr | 2.210 | 2.266 | 0.056 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.774 | 0.056 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 2.006 | 0.056 |
HN3 | hydrogen azide | rNH | 0.975 | 1.031 | 0.056 |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.633 | 0.056 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.666 | 0.055 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.910 | 0.055 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.106 | 0.055 |
CHFClBr | fluorochlorobromomethane | rCBr | 1.928 | 1.983 | 0.055 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.774 | 0.055 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.774 | 0.055 |
NHCl2 | dichloroamine | rNCl | 1.760 | 1.813 | 0.053 |
CHFClBr | fluorochlorobromomethane | rCBr | 1.928 | 1.981 | 0.053 |
CH3CHClCH3 | Propane, 2-chloro- | rCCl | 1.798 | 1.851 | 0.053 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.520 | 0.053 |
CF2Cl2 | difluorodichloromethane | rCCl | 1.744 | 1.797 | 0.053 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.528 | 0.052 |
GeBr4 | Germanium tetrabromide | rGeBr | 2.272 | 2.324 | 0.052 |
Li2O | dilithium oxide | rLiO | 1.606 | 1.658 | 0.052 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.749 | 0.051 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.940 | 0.051 |
CH3SOCH3 | Dimethyl sulfoxide | rSO | 1.485 | 1.535 | 0.050 |
CF3Br | Bromotrifluoromethane | rCBr | 1.923 | 1.973 | 0.050 |