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 | 4.237 | 3.152 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.428 | 2.341 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.268 | 0.792 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.939 | 0.784 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.852 | 0.757 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.848 | 0.753 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.833 | 0.746 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.786 | 0.688 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.720 | 0.513 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.658 | 0.503 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.530 | 0.441 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.510 | 0.440 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.528 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.530 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.528 | 0.436 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.527 | 0.434 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.100 | -0.415 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.501 | 0.371 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.502 | 0.347 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.852 | 0.324 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.848 | 0.320 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.416 | 0.317 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.528 | -0.292 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.530 | -0.290 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.173 | 0.275 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.319 | 0.242 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.987 | -0.228 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.044 | 0.222 |
ONNO | NO dimer | rNN | 2.236 | 2.019 | -0.217 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.507 | 0.207 |
S3 | Sulfur trimer | rSS | 1.917 | 2.120 | 0.203 |
Si2H2 | disilyne | rSiH | 1.668 | 1.470 | -0.198 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.501 | 0.183 |
Si2H2 | disilyne | rSiH | 1.668 | 1.504 | -0.164 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.458 | 0.157 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.899 | 0.141 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.728 | 0.135 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.215 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.215 | 0.117 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.190 | 0.109 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.889 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.811 | 0.097 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.983 | 0.094 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.123 | -0.093 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.162 | 0.083 |
Si2H2 | disilyne | rSiH | 1.668 | 1.750 | 0.082 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.134 | -0.081 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.828 | 0.075 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.004 | -0.073 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.519 | 0.071 |
NH3BF3 | Amminetrifluoroboron | rBN | 1.673 | 1.744 | 0.071 |
CH2BrF | Methane, bromofluoro- | rCBr | 1.915 | 1.984 | 0.069 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.127 | 0.069 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.538 | 0.068 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.043 | 0.068 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.061 | 0.067 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.612 | 0.067 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.845 | 0.067 |
KH | Potassium hydride | rKH | 2.243 | 2.309 | 0.066 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.707 | 0.064 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.315 | 0.063 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.951 | 0.059 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.079 | 0.058 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.787 | 0.058 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.192 | 0.056 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.219 | 0.056 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.257 | 0.055 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.093 | 0.055 |
SF6 | Sulfur Hexafluoride | rSF | 1.561 | 1.615 | 0.054 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.121 | 0.054 |
HCO | Formyl radical | rCH | 1.080 | 1.133 | 0.053 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.758 | 0.053 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.758 | 0.053 |
SO | Sulfur monoxide | rSO | 1.481 | 1.534 | 0.053 |
SO | Sulfur monoxide | rSO | 1.481 | 1.534 | 0.053 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.668 | 0.052 |
CF2Cl2 | difluorodichloromethane | rCCl | 1.744 | 1.796 | 0.052 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.964 | 0.052 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.113 | 0.052 |
CH3SOCH3 | Dimethyl sulfoxide | rCS | 1.799 | 1.851 | 0.052 |
CH3CHClCH3 | Propane, 2-chloro- | rCCl | 1.798 | 1.849 | 0.051 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
CHFClBr | fluorochlorobromomethane | rCBr | 1.928 | 1.979 | 0.051 |
SeF4 | Selenium tetrafluoride | rFSe | 1.682 | 1.733 | 0.051 |
GeF4 | Germanium tetrafluoride | rFGe | 1.670 | 1.721 | 0.051 |