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 | 2.878 | 0.723 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.570 | 0.415 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.505 | 0.412 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.498 | 0.368 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.318 | 0.241 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.134 | 0.236 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.997 | -0.218 |
Si2H2 | disilyne | rSiH | 1.668 | 1.464 | -0.204 |
Si2H2 | disilyne | rSiH | 1.668 | 1.492 | -0.176 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.219 | 0.122 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.219 | 0.122 |
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 | 3.178 | 0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.123 | -0.093 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.136 | -0.080 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.009 | -0.068 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.317 | 0.064 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.951 | 0.062 |
Si2H2 | disilyne | rSiH | 1.668 | 1.720 | 0.052 |
HCF | Fluoromethylene | rCH | 1.138 | 1.088 | -0.050 |