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 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.409 | 2.322 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.823 | 0.728 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.821 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.845 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.756 | 0.658 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.608 | 0.453 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.608 | 0.453 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.512 | 0.419 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.499 | 0.406 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.491 | 0.361 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.488 | 0.358 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.412 | 0.337 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
ONNO | NO dimer | rNN | 2.236 | 1.975 | -0.261 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.306 | 0.229 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.992 | -0.223 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.115 | 0.217 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
Si2H2 | disilyne | rSiH | 1.668 | 1.459 | -0.209 |
Si2H2 | disilyne | rSiH | 1.668 | 1.485 | -0.183 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.120 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.120 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.102 | -0.113 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.178 | 0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.129 | -0.087 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.974 | 0.085 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.997 | -0.080 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.321 | 0.068 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.508 | 0.060 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.685 | -0.058 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.579 | -0.056 |
HCF | Fluoromethylene | rCH | 1.138 | 1.082 | -0.056 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.567 | 0.055 |