Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.252 | 3.167 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.444 | 2.357 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.276 | 0.800 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.845 | 0.758 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.842 | 0.747 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.839 | 0.744 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.899 | 0.744 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.792 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.776 | 0.678 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.719 | 0.564 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.719 | 0.564 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.524 | 0.454 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.530 | 0.441 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.528 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.530 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.528 | 0.436 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.519 | 0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.098 | -0.417 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.501 | 0.371 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.424 | 0.349 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.842 | 0.314 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.839 | 0.311 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.528 | -0.292 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.530 | -0.290 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.157 | 0.259 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.322 | 0.245 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.528 | 0.228 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.013 | -0.203 |
Si2H2 | disilyne | rSiH | 1.668 | 1.467 | -0.201 |
Si2H2 | disilyne | rSiH | 1.668 | 1.496 | -0.172 |
ONNO | NO dimer | rNN | 2.236 | 2.069 | -0.167 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.231 | 0.133 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.231 | 0.133 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.886 | 0.128 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.199 | 0.120 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.992 | 0.103 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.122 | -0.094 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.602 | 0.090 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.343 | 0.090 |
SO | Sulfur monoxide | rSO | 1.481 | 1.569 | 0.088 |
SO | Sulfur monoxide | rSO | 1.481 | 1.569 | 0.088 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.062 | 0.087 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.132 | -0.081 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.132 | -0.081 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.132 | -0.081 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.132 | -0.081 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.369 | 0.074 |
S4 | Sulfur tetramer | rSS | 1.898 | 1.970 | 0.072 |
SO+ | sulfur monoxide cation | rOS | 1.424 | 1.496 | 0.072 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.504 | 0.072 |
S4 | Sulfur tetramer | rSS | 1.898 | 1.970 | 0.072 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.518 | 0.070 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.526 | 0.070 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.924 | 0.069 |
SO | Sulfur monoxide | rOS | 1.500 | 1.569 | 0.069 |
SO | Sulfur monoxide | rOS | 1.500 | 1.569 | 0.069 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.390 | 0.068 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.647 | 0.067 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.657 | 0.067 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.535 | 0.065 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.235 | 0.064 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.639 | 0.063 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.480 | 0.063 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.657 | 0.062 |
SiO | Silicon monoxide | rSiO | 1.510 | 1.571 | 0.062 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.129 | 0.062 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.123 | 0.061 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.649 | 0.061 |
SSO | Disulfur monoxide | rSS | 1.884 | 1.945 | 0.061 |
PN | Phosphorus mononitride | rPN | 1.491 | 1.552 | 0.061 |
PS | phosphorus sulfide | rPS | 1.900 | 1.839 | -0.061 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.606 | 0.061 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.622 | 0.060 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.156 | -0.060 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.950 | 0.059 |
CH3SOCH3 | Dimethyl sulfoxide | rSO | 1.485 | 1.544 | 0.059 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.019 | -0.058 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.664 | 0.058 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.719 | 0.058 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.410 | 0.058 |
Si2H2 | disilyne | rSiH | 1.668 | 1.725 | 0.057 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.656 | 0.057 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.702 | 0.056 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.077 | 0.056 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.257 | 0.056 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.760 | 0.055 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.760 | 0.055 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.093 | 0.055 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.587 | 0.053 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.942 | 0.052 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.706 | 0.052 |
S3 | Sulfur trimer | rSS | 1.917 | 1.969 | 0.052 |
HN3 | hydrogen azide | rNH | 0.975 | 1.027 | 0.052 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.040 | 0.052 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.214 | 0.050 |
HCO | Formyl radical | rCH | 1.080 | 1.130 | 0.050 |