Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
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 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.833 | 0.738 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.829 | 0.734 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.851 | 0.696 |
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 | 4.327 | 0.569 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.519 | 0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.506 | 0.413 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.541 | 0.386 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.493 | 0.363 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
ONNO | NO dimer | rNN | 2.236 | 1.892 | -0.344 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.419 | 0.344 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.412 | 0.313 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.833 | 0.305 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.829 | 0.301 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.966 | -0.249 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.319 | 0.242 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.116 | 0.218 |
Si2H2 | disilyne | rSiH | 1.668 | 1.461 | -0.207 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
Si2H2 | disilyne | rSiH | 1.668 | 1.490 | -0.178 |
S3 | Sulfur trimer | rSS | 1.917 | 2.078 | 0.161 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.093 | -0.123 |
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 | 1.205 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.205 | 0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.109 | -0.106 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.977 | -0.100 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.961 | 0.072 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.144 | 0.065 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.513 | 0.065 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.116 | -0.064 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.307 | 0.054 |
Si2H2 | disilyne | rSiH | 1.668 | 1.718 | 0.050 |