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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.827 | 0.732 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.823 | 0.728 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.864 | 0.709 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.028 | -0.432 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.573 | 0.418 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.506 | 0.413 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.410 | 0.311 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.827 | 0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.315 | 0.238 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.123 | 0.225 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.992 | -0.223 |
Si2H2 | disilyne | rSiH | 1.668 | 1.465 | -0.203 |
Si2H2 | disilyne | rSiH | 1.668 | 1.491 | -0.177 |
S3 | Sulfur trimer | rSS | 1.917 | 2.089 | 0.172 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.018 | 0.127 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.018 | 0.127 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.120 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.120 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
B2 | Boron diatomic | rBB | 1.590 | 1.488 | -0.102 |
B2 | Boron diatomic | rBB | 1.590 | 1.489 | -0.101 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.116 | -0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.129 | -0.086 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.000 | -0.078 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.814 | 0.069 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.954 | 0.065 |
NaO | sodium monoxide | rONa | 2.052 | 1.987 | -0.065 |
NaO | sodium monoxide | rONa | 2.052 | 1.987 | -0.065 |
GeH3F | monofluorogermane | rGeF | 1.731 | 1.793 | 0.062 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.315 | 0.062 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.587 | 0.057 |
NaF | sodium fluoride | rNaF | 1.926 | 1.982 | 0.057 |
NaF | sodium fluoride | rNaF | 1.926 | 1.982 | 0.057 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.255 | 0.053 |
Si2H2 | disilyne | rSiH | 1.668 | 1.719 | 0.051 |
HCF | Fluoromethylene | rCH | 1.138 | 1.087 | -0.051 |