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 | 1.823 | 0.728 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.859 | 0.704 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.502 | 0.409 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.563 | 0.408 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.407 | 0.308 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.313 | 0.237 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.987 | -0.229 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.120 | 0.222 |
Si2H2 | disilyne | rSiH | 1.668 | 1.462 | -0.206 |
Si2H2 | disilyne | rSiH | 1.668 | 1.489 | -0.179 |
S3 | Sulfur trimer | rSS | 1.917 | 2.086 | 0.169 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.690 | -0.132 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.217 | 0.119 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.217 | 0.119 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.113 | -0.102 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.124 | -0.091 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.999 | -0.079 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.113 | -0.067 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.313 | 0.060 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |