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 | 1.825 | 0.730 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.854 | 0.699 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.605 | 0.450 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.603 | 0.448 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.519 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.519 | 0.427 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.509 | 0.416 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.519 | -0.301 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.308 | 0.231 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.121 | 0.223 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.103 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.006 | -0.072 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.318 | 0.065 |
HCF | Fluoromethylene | rCH | 1.138 | 1.081 | -0.057 |