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 | 4.178 | 3.093 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.397 | 2.310 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.240 | 0.764 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.819 | 0.724 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.811 | 0.724 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.816 | 0.721 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.851 | 0.696 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
ONNO | NO dimer | rNN | 2.236 | 1.585 | -0.651 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.747 | 0.649 |
CH2CHCH3 | Propene | rCC | 1.353 | 1.836 | 0.483 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.083 | -0.447 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.197 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.081 | -0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.517 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.497 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.517 | 0.425 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.506 | 0.413 |
CH2CHCH3 | Propene | rCC | 1.488 | 1.077 | -0.411 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.496 | 0.403 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.488 | 0.358 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.419 | 0.344 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.475 | 0.320 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.517 | -0.303 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.392 | 0.293 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.819 | 0.291 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.816 | 0.288 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.965 | -0.250 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.309 | 0.232 |
Si2H2 | disilyne | rSiH | 1.668 | 1.456 | -0.212 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.104 | 0.206 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.499 | 0.199 |
Si2H2 | disilyne | rSiH | 1.668 | 1.484 | -0.184 |
S3 | Sulfur trimer | rSS | 1.917 | 2.074 | 0.157 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.014 | -0.141 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.094 | -0.121 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.105 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.203 | 0.105 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.203 | 0.105 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.178 | 0.099 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.178 | 0.099 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.983 | -0.094 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.158 | -0.088 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.431 | -0.081 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.667 | 0.073 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.108 | -0.072 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.290 | -0.066 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.950 | 0.061 |
HCF | Fluoromethylene | rCH | 1.138 | 1.079 | -0.059 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.419 | -0.056 |
CH3CSNH2 | Ethanethioamide | rHN | 1.050 | 0.995 | -0.055 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.268 | -0.054 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.874 | 0.052 |
Si2H2 | disilyne | rSiH | 1.668 | 1.720 | 0.052 |
C3H5 | Allyl radical | rCC | 1.428 | 1.377 | -0.051 |
HNO3 | Nitric acid | rNO | 1.406 | 1.355 | -0.051 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.303 | 0.050 |