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 | |||
S4 | Sulfur tetramer | rSS | 2.155 | 2.922 | 0.767 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.846 | 0.751 |
ONNO | NO dimer | rNN | 2.236 | 1.772 | -0.464 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.600 | 0.445 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.532 | 0.443 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.532 | 0.440 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.846 | 0.318 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.532 | -0.288 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.166 | 0.268 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.326 | 0.249 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.106 | -0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.106 | -0.107 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.330 | 0.077 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.365 | 0.070 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.010 | -0.068 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.104 | 0.066 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.052 | 0.064 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.341 | 0.060 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.950 | 0.059 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.193 | 0.057 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.051 | 0.057 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.631 | 0.052 |
PS | phosphorus sulfide | rPS | 1.900 | 1.848 | -0.052 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.627 | 0.051 |