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 | 4.228 | 3.143 |
Ar2 | Argon diatomic | rArAr | 3.758 | 6.234 | 2.476 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.438 | 2.351 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.273 | 0.797 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.921 | 0.766 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.860 | 0.765 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.854 | 0.759 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.833 | 0.746 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.783 | 0.685 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.763 | 0.665 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.625 | 0.470 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.521 | 0.451 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.534 | 0.445 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.533 | 0.444 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.534 | 0.442 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.533 | 0.441 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.528 | 0.435 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.098 | -0.432 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.096 | -0.419 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.501 | 0.371 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.427 | 0.352 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.860 | 0.332 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.427 | 0.328 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.854 | 0.326 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.533 | -0.287 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.534 | -0.286 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.163 | 0.265 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.330 | 0.253 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.985 | -0.230 |
ONNO | NO dimer | rNN | 2.236 | 2.009 | -0.227 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.520 | 0.220 |
S3 | Sulfur trimer | rSS | 1.917 | 2.121 | 0.204 |
Si2H2 | disilyne | rSiH | 1.668 | 1.468 | -0.200 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.294 | 0.196 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.294 | 0.196 |
Si2H2 | disilyne | rSiH | 1.668 | 1.502 | -0.166 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.917 | 0.135 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.184 | 0.103 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.122 | -0.093 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.241 | 0.086 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.729 | 0.086 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.614 | 0.084 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.612 | 0.082 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.294 | 0.081 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.294 | 0.081 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.593 | 0.081 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.136 | -0.079 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.001 | -0.077 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.855 | 0.076 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.522 | 0.074 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.786 | 0.072 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.423 | 0.071 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.821 | 0.068 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.043 | 0.068 |
HNO3 | Nitric acid | rNO | 1.406 | 1.474 | 0.068 |
SiBr | Silicon monobromide | rSiBr | 2.209 | 2.276 | 0.067 |
GeBr4 | Germanium tetrabromide | rGeBr | 2.272 | 2.338 | 0.066 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.346 | 0.065 |
SeF4 | Selenium tetrafluoride | rFSe | 1.682 | 1.746 | 0.064 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.122 | 0.064 |
SeF4 | Selenium tetrafluoride | rFSe | 1.771 | 1.833 | 0.062 |
CH3CHClCH3 | Propane, 2-chloro- | rCCl | 1.798 | 1.860 | 0.062 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.356 | 0.061 |
C2H5Br | Ethyl bromide | rCBr | 1.950 | 2.011 | 0.061 |
Si2H2 | disilyne | rSiH | 1.668 | 1.728 | 0.060 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.262 | 0.060 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.705 | 0.059 |
CHFClBr | fluorochlorobromomethane | rCBr | 1.928 | 1.986 | 0.058 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.193 | 0.057 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.427 | 0.057 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.427 | 0.057 |
GeF4 | Germanium tetrafluoride | rFGe | 1.670 | 1.727 | 0.057 |
GaF | Gallium monofluoride | rFGa | 1.774 | 1.831 | 0.056 |
CH2BrCl | Methane, bromochloro- | rCBr | 1.928 | 1.983 | 0.055 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.600 | 0.055 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.308 | 0.055 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.292 | 0.055 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.800 | 0.054 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.218 | 0.054 |
Se2 | Selenium diatomic | rSeSe | 2.166 | 2.220 | 0.054 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.300 | 0.054 |
CF3Br | Bromotrifluoromethane | rCBr | 1.923 | 1.977 | 0.054 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.965 | 0.053 |
BrF | Bromine monofluoride | rFBr | 1.759 | 1.812 | 0.053 |
HCO | Formyl radical | rCH | 1.080 | 1.133 | 0.053 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.041 | 0.053 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.488 | 0.053 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.046 | 0.052 |
GeH3F | monofluorogermane | rGeF | 1.731 | 1.782 | 0.051 |
CH3SOCH3 | Dimethyl sulfoxide | rCS | 1.799 | 1.850 | 0.051 |
HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |
CH3Br | methyl bromide | rCBr | 1.934 | 1.985 | 0.051 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.638 | 0.051 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | 2.146 | 0.051 |
CF2Cl2 | difluorodichloromethane | rCCl | 1.744 | 1.795 | 0.051 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.089 | 0.051 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.942 | 0.050 |