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 | 4.224 | 3.139 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.426 | 2.339 |
Ar2 | Argon diatomic | rArAr | 3.758 | 5.619 | 1.861 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.266 | 0.790 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.835 | 0.748 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.840 | 0.745 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.836 | 0.741 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.894 | 0.739 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.787 | 0.689 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.510 | 0.440 |
ONNO | NO dimer | rNN | 2.236 | 1.803 | -0.433 |
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 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.516 | 0.423 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.503 | 0.410 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.551 | 0.396 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.423 | 0.348 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.840 | 0.312 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.836 | 0.308 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.329 | 0.252 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.144 | 0.246 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.981 | -0.235 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
Si2H2 | disilyne | rSiH | 1.668 | 1.471 | -0.197 |
Si2H2 | disilyne | rSiH | 1.668 | 1.504 | -0.164 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.105 | -0.111 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.207 | 0.109 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.207 | 0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.125 | -0.090 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.997 | -0.081 |
Si2H2 | disilyne | rSiH | 1.668 | 1.744 | 0.076 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.360 | 0.065 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.512 | 0.064 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.652 | 0.062 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.313 | 0.061 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.605 | 0.060 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.639 | 0.060 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.528 | 0.058 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.634 | 0.058 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.651 | 0.056 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.617 | 0.055 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.121 | 0.054 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.640 | 0.052 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.404 | 0.052 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.698 | 0.052 |
HCO | Formyl radical | rCH | 1.080 | 1.131 | 0.051 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.584 | 0.050 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.112 | 0.050 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.252 | 0.050 |