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 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.401 | 2.314 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.250 | 0.774 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.818 | 0.723 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.814 | 0.719 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.775 | 0.677 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.832 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
ONNO | NO dimer | rNN | 2.236 | 1.773 | -0.463 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.499 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.514 | 0.425 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.514 | 0.422 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.511 | 0.418 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.498 | 0.405 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.487 | 0.357 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.486 | 0.356 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.416 | 0.341 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.485 | 0.330 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.514 | -0.306 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.398 | 0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.814 | 0.286 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.963 | -0.252 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.239 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.976 | 0.218 |
Si2H2 | disilyne | rSiH | 1.668 | 1.464 | -0.204 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.099 | 0.201 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.499 | 0.199 |
Si2H2 | disilyne | rSiH | 1.668 | 1.494 | -0.174 |
S3 | Sulfur trimer | rSS | 1.917 | 2.064 | 0.147 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.086 | -0.129 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.123 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.123 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.101 | -0.114 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.973 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.196 | 0.098 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.196 | 0.098 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.073 | -0.082 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.113 | -0.068 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.505 | 0.057 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.302 | -0.054 |
Si2H2 | disilyne | rSiH | 1.668 | 1.719 | 0.051 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.131 | 0.051 |
TeO2 | Tellurium Dioxide | rOTe | 1.830 | 1.780 | -0.050 |