Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.818 | 0.723 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.848 | 0.693 |
ONNO | NO dimer | rNN | 2.236 | 1.579 | -0.657 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.517 | 0.428 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.517 | 0.425 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.506 | 0.413 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.473 | 0.318 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.517 | -0.303 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.964 | -0.252 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.308 | 0.231 |
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 | 2.012 | -0.143 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.890 | 0.132 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.090 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.104 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.199 | 0.102 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.199 | 0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.177 | 0.098 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.981 | -0.097 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.436 | -0.076 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.952 | 0.063 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.416 | -0.059 |
HCF | Fluoromethylene | rCH | 1.138 | 1.079 | -0.059 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.264 | -0.058 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 1.918 | -0.057 |
HNO3 | Nitric acid | rNO | 1.406 | 1.352 | -0.054 |
Si2H2 | disilyne | rSiH | 1.668 | 1.719 | 0.051 |