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 | 4.197 | 3.112 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.409 | 2.322 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.249 | 0.773 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.820 | 0.733 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.820 | 0.725 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.817 | 0.722 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.850 | 0.695 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
ONNO | NO dimer | rNN | 2.236 | 1.697 | -0.539 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.505 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.085 | -0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.512 | 0.419 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.424 | 0.349 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.495 | 0.340 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.090 | 0.332 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.820 | 0.292 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.817 | 0.289 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.970 | -0.246 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.312 | 0.235 |
Si2H2 | disilyne | rSiH | 1.668 | 1.457 | -0.211 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.109 | 0.211 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
Si2H2 | disilyne | rSiH | 1.668 | 1.483 | -0.185 |
S3 | Sulfur trimer | rSS | 1.917 | 2.076 | 0.159 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.098 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.208 | 0.111 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.208 | 0.111 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.108 | -0.108 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.052 | -0.103 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.983 | -0.094 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.115 | -0.066 |
TeO2 | Tellurium Dioxide | rOTe | 1.830 | 1.773 | -0.057 |
HCF | Fluoromethylene | rCH | 1.138 | 1.082 | -0.056 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.301 | -0.055 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.305 | 0.053 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.644 | 0.051 |