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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.205 | 3.120 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.824 | 0.729 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.820 | 0.725 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.857 | 0.702 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
ONNO | NO dimer | rNN | 2.236 | 1.707 | -0.529 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.503 | 0.410 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.496 | 0.366 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.113 | 0.355 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.503 | 0.348 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.824 | 0.296 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.820 | 0.292 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.976 | -0.240 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.313 | 0.236 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.113 | 0.215 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
Si2H2 | disilyne | rSiH | 1.668 | 1.460 | -0.208 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
S3 | Sulfur trimer | rSS | 1.917 | 2.080 | 0.163 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.324 | 0.113 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.210 | 0.112 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.210 | 0.112 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.104 | -0.112 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.189 | 0.110 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.113 | -0.102 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.682 | -0.100 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.058 | -0.097 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.988 | -0.090 |
KH | Potassium hydride | rKH | 2.243 | 2.326 | 0.084 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.900 | 0.078 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.672 | 0.078 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.965 | 0.076 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.115 | -0.065 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.376 | 0.058 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.308 | 0.055 |
TeO2 | Tellurium Dioxide | rOTe | 1.830 | 1.776 | -0.054 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.354 | 0.053 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.303 | -0.053 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.668 | 0.052 |