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 | 4.205 | 3.120 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.415 | 2.328 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.821 | 0.726 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.817 | 0.722 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.853 | 0.698 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
ONNO | NO dimer | rNN | 2.236 | 1.667 | -0.569 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.515 | 0.422 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.504 | 0.411 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.496 | 0.366 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.495 | 0.365 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.510 | 0.355 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.425 | 0.350 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.403 | 0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.817 | 0.289 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.973 | -0.243 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.309 | 0.232 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.110 | 0.212 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.509 | 0.209 |
Si2H2 | disilyne | rSiH | 1.668 | 1.461 | -0.207 |
Si2H2 | disilyne | rSiH | 1.668 | 1.487 | -0.181 |
S3 | Sulfur trimer | rSS | 1.917 | 2.077 | 0.160 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.906 | 0.148 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.095 | -0.120 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.671 | -0.111 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.205 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.205 | 0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.111 | -0.104 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.053 | -0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.180 | 0.101 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.179 | 0.100 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.981 | -0.097 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.157 | -0.089 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.821 | 0.078 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.956 | 0.067 |
PS | phosphorus sulfide | rPS | 1.900 | 1.834 | -0.066 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.806 | 0.061 |
GeH3F | monofluorogermane | rGeF | 1.731 | 1.785 | 0.054 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.307 | 0.054 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.458 | -0.054 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.302 | -0.054 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.645 | 0.051 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.581 | 0.051 |
C3H5 | Allyl radical | rCC | 1.428 | 1.378 | -0.050 |