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 | 4.198 | 3.113 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.400 | 2.313 |
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 | 1.819 | 0.724 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.815 | 0.720 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.836 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
ONNO | NO dimer | rNN | 2.236 | 1.779 | -0.457 |
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 | 1.515 | 0.426 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.515 | 0.423 |
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 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.501 | 0.346 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.416 | 0.341 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.515 | -0.305 |
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 | 1.819 | 0.291 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.815 | 0.287 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.963 | -0.252 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.314 | 0.238 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.979 | 0.221 |
Si2H2 | disilyne | rSiH | 1.668 | 1.464 | -0.204 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.102 | 0.204 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.499 | 0.199 |
Si2H2 | disilyne | rSiH | 1.668 | 1.493 | -0.175 |
S3 | Sulfur trimer | rSS | 1.917 | 2.065 | 0.148 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.088 | -0.128 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.123 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.123 |
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 | 2.102 | -0.113 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.972 | -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 | 2.079 | -0.076 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.109 | -0.071 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.506 | 0.058 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.302 | -0.054 |
Si2H2 | disilyne | rSiH | 1.668 | 1.720 | 0.052 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.132 | 0.052 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.424 | -0.051 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.424 | -0.051 |
HCF | Fluoromethylene | rCH | 1.138 | 1.088 | -0.050 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.272 | -0.050 |
C3H5 | Allyl radical | rCC | 1.428 | 1.378 | -0.050 |