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 | 4.232 | 3.147 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.442 | 2.355 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.271 | 0.795 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.846 | 0.751 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.843 | 0.748 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.833 | 0.746 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.887 | 0.732 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.783 | 0.685 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
ONNO | NO dimer | rNN | 2.236 | 1.684 | -0.552 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.698 | 0.492 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.516 | 0.446 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.535 | 0.446 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.534 | 0.445 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.535 | 0.443 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.534 | 0.442 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.529 | 0.436 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.098 | -0.432 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.097 | -0.418 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.508 | 0.378 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.506 | 0.376 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.524 | 0.369 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.432 | 0.357 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.846 | 0.318 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.843 | 0.315 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.534 | -0.286 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.535 | -0.285 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.325 | 0.249 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.970 | -0.245 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.137 | 0.239 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.516 | 0.216 |
Si2H2 | disilyne | rSiH | 1.668 | 1.478 | -0.190 |
S3 | Sulfur trimer | rSS | 1.917 | 2.106 | 0.189 |
Si2H2 | disilyne | rSiH | 1.668 | 1.511 | -0.157 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.749 | 0.152 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.749 | 0.152 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.217 | 0.119 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.217 | 0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.111 | -0.104 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.178 | 0.097 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.121 | -0.095 |
Si2H2 | disilyne | rSiH | 1.668 | 1.749 | 0.081 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.002 | -0.076 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.524 | 0.076 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.668 | 0.065 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.718 | -0.064 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.770 | 0.056 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.699 | 0.056 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.308 | 0.056 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.525 | 0.055 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.749 | 0.052 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.749 | 0.052 |
BH3PH3 | borane phosphine | rBP | 1.937 | 1.988 | 0.051 |
ClOF3 | Chlorine trifluoride oxide | rOCl | 1.405 | 1.456 | 0.051 |