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 | 4.201 | 3.116 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.411 | 2.324 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.828 | 0.733 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
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 | 1.754 | 0.656 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.585 | 0.430 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.584 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.131 | 0.373 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.490 | 0.360 |
ONNO | NO dimer | rNN | 2.236 | 1.890 | -0.346 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.418 | 0.343 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.410 | 0.311 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.828 | 0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.975 | -0.241 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.315 | 0.239 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.119 | 0.221 |
Si2H2 | disilyne | rSiH | 1.668 | 1.457 | -0.211 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
Si2H2 | disilyne | rSiH | 1.668 | 1.485 | -0.183 |
S3 | Sulfur trimer | rSS | 1.917 | 2.084 | 0.167 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.114 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.102 | -0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.116 | -0.099 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.987 | -0.091 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.510 | 0.062 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.120 | -0.060 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.306 | 0.053 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.873 | 0.051 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.262 | 0.050 |