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 | 4.207 | 3.122 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.416 | 2.329 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.839 | 0.744 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.835 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.865 | 0.710 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.777 | 0.679 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.346 | 0.588 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.518 | 0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.505 | 0.412 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.550 | 0.395 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.493 | 0.363 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.491 | 0.361 |
ONNO | NO dimer | rNN | 2.236 | 1.892 | -0.344 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.419 | 0.344 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.839 | 0.311 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.835 | 0.307 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.970 | -0.245 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.320 | 0.243 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.125 | 0.227 |
Si2H2 | disilyne | rSiH | 1.668 | 1.462 | -0.206 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
Si2H2 | disilyne | rSiH | 1.668 | 1.492 | -0.176 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.098 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.117 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.117 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.117 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.117 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.204 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.204 | 0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.114 | -0.101 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.984 | -0.093 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.957 | 0.068 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.513 | 0.065 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.144 | 0.065 |
Si2H2 | disilyne | rSiH | 1.668 | 1.724 | 0.056 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.307 | 0.054 |