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 | 1.826 | 0.731 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.826 | 0.298 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.234 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.966 | -0.111 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.212 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.181 | 0.083 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.181 | 0.083 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.282 | -0.068 |
HCF | Fluoromethylene | rCH | 1.138 | 1.074 | -0.064 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.804 | 0.061 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.030 | -0.060 |
SO | Sulfur monoxide | rOS | 1.500 | 1.443 | -0.058 |
SO | Sulfur monoxide | rOS | 1.500 | 1.443 | -0.058 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.153 | -0.055 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.586 | -0.054 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.583 | 0.053 |
SO | Sulfur monoxide | rOS | 1.500 | 1.449 | -0.051 |
SO | Sulfur monoxide | rOS | 1.500 | 1.449 | -0.051 |