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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.198 | 3.113 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.413 | 2.326 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.821 | 0.734 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.824 | 0.729 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.861 | 0.706 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.771 | 0.673 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
ONNO | NO dimer | rNN | 2.236 | 1.715 | -0.521 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.085 | -0.430 |
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 | 2.537 | 0.382 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.495 | 0.365 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.425 | 0.350 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.404 | 0.305 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.824 | 0.296 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.310 | 0.233 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.115 | 0.217 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
S3 | Sulfur trimer | rSS | 1.917 | 2.083 | 0.166 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.319 | 0.108 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.678 | -0.104 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.980 | -0.098 |
CrH | Chromium hydride | rHCr | 1.655 | 1.563 | -0.092 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.672 | 0.078 |
KH | Potassium hydride | rKH | 2.243 | 2.319 | 0.077 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.079 | -0.076 |
HCF | Fluoromethylene | rCH | 1.138 | 1.082 | -0.056 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.307 | 0.054 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.355 | 0.054 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.303 | -0.053 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.370 | 0.052 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.667 | 0.051 |