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 | 2.869 | 0.714 |
ONNO | NO dimer | rNN | 2.236 | 1.701 | -0.535 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.503 | 0.410 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.513 | 0.358 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.313 | 0.236 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.981 | -0.234 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.123 | 0.225 |
Si2H2 | disilyne | rSiH | 1.668 | 1.462 | -0.206 |
Si2H2 | disilyne | rSiH | 1.668 | 1.490 | -0.178 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.097 | -0.116 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.097 | -0.116 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.113 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.110 | -0.105 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.178 | 0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.120 | -0.095 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.996 | -0.081 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.076 | -0.079 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.951 | 0.062 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.308 | 0.056 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.813 | 0.055 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
Si2H2 | disilyne | rSiH | 1.668 | 1.720 | 0.052 |