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 | 4.202 | 3.117 |
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 | 1.823 | 0.736 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.823 | 0.728 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.819 | 0.724 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.854 | 0.699 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.756 | 0.658 |
ONNO | NO dimer | rNN | 2.236 | 1.688 | -0.548 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
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 | 1.424 | 0.349 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.501 | 0.346 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.405 | 0.306 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.819 | 0.291 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.972 | -0.243 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.234 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.111 | 0.213 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
Si2H2 | disilyne | rSiH | 1.668 | 1.459 | -0.209 |
Si2H2 | disilyne | rSiH | 1.668 | 1.485 | -0.183 |
S3 | Sulfur trimer | rSS | 1.917 | 2.078 | 0.161 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.095 | -0.120 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.323 | 0.112 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.205 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.205 | 0.107 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.185 | 0.106 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.110 | -0.105 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.682 | -0.100 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.056 | -0.099 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.981 | -0.096 |
KH | Potassium hydride | rKH | 2.243 | 2.322 | 0.080 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.672 | 0.078 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.964 | 0.075 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.891 | 0.069 |
PS | phosphorus sulfide | rPS | 1.900 | 1.834 | -0.066 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.114 | -0.066 |
TeO2 | Tellurium Dioxide | rOTe | 1.830 | 1.769 | -0.061 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.308 | 0.055 |
HCF | Fluoromethylene | rCH | 1.138 | 1.083 | -0.055 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.372 | 0.054 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.303 | -0.053 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.354 | 0.052 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.460 | -0.052 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.667 | 0.051 |