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 | 1.819 | 0.724 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.816 | 0.721 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.848 | 0.693 |
ONNO | NO dimer | rNN | 2.236 | 1.584 | -0.652 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.517 | 0.428 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.517 | 0.425 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.473 | 0.318 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.517 | -0.303 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.819 | 0.291 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.816 | 0.288 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.966 | -0.250 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.309 | 0.232 |
Si2H2 | disilyne | rSiH | 1.668 | 1.456 | -0.212 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.102 | 0.204 |
Si2H2 | disilyne | rSiH | 1.668 | 1.484 | -0.184 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.622 | -0.160 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.013 | -0.142 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.889 | 0.131 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.094 | -0.121 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.106 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.203 | 0.105 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.203 | 0.105 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.178 | 0.099 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.984 | -0.093 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.442 | -0.070 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.951 | 0.062 |
HCF | Fluoromethylene | rCH | 1.138 | 1.080 | -0.058 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.419 | -0.056 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 1.920 | -0.055 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.269 | -0.053 |
HNO3 | Nitric acid | rNO | 1.406 | 1.354 | -0.052 |
Si2H2 | disilyne | rSiH | 1.668 | 1.720 | 0.052 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.303 | 0.050 |