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 | 4.251 | 3.166 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.442 | 2.355 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.281 | 0.805 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.848 | 0.761 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.913 | 0.758 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.852 | 0.757 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.848 | 0.753 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.799 | 0.701 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.776 | 0.678 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.520 | 0.450 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.528 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.528 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.589 | 0.434 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.523 | 0.430 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.508 | 0.415 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.106 | -0.409 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.495 | 0.365 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.428 | 0.353 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.852 | 0.324 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.848 | 0.320 |
ONNO | NO dimer | rNN | 2.236 | 1.934 | -0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.528 | -0.292 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.163 | 0.265 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.337 | 0.260 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.520 | 0.220 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.976 | 0.218 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.999 | -0.217 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.297 | 0.200 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.297 | 0.200 |
Si2H2 | disilyne | rSiH | 1.668 | 1.482 | -0.186 |
Si2H2 | disilyne | rSiH | 1.668 | 1.517 | -0.151 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.301 | 0.146 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.115 | -0.097 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.115 | -0.097 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.115 | -0.097 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.115 | -0.097 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.121 | -0.094 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.634 | 0.089 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.557 | 0.087 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.297 | 0.085 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.297 | 0.085 |
Si2H2 | disilyne | rSiH | 1.668 | 1.750 | 0.082 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.671 | 0.081 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.660 | 0.080 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.725 | 0.079 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.373 | 0.078 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.858 | 0.076 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.663 | 0.075 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.651 | 0.075 |
SF6 | Sulfur Hexafluoride | rSF | 1.561 | 1.635 | 0.074 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.668 | 0.074 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.679 | 0.073 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.606 | 0.072 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.634 | 0.072 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.324 | 0.071 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.488 | 0.071 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.503 | 0.071 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.145 | -0.070 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.517 | 0.069 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.599 | 0.069 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.524 | 0.067 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.134 | 0.067 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.012 | -0.065 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.417 | 0.065 |
GeF4 | Germanium tetrafluoride | rFGe | 1.670 | 1.735 | 0.065 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.664 | 0.064 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.266 | 0.064 |
SO | Sulfur monoxide | rSO | 1.481 | 1.545 | 0.064 |
SO | Sulfur monoxide | rSO | 1.481 | 1.545 | 0.064 |
SSO | Disulfur monoxide | rSS | 1.884 | 1.948 | 0.063 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.718 | 0.063 |
CH3SOCH3 | Dimethyl sulfoxide | rSO | 1.485 | 1.548 | 0.063 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.124 | 0.063 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.918 | 0.063 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.724 | 0.063 |
HCO | Formyl radical | rCH | 1.080 | 1.142 | 0.062 |
SO | Sulfur monoxide | rSO | 1.481 | 1.543 | 0.062 |
SO | Sulfur monoxide | rSO | 1.481 | 1.543 | 0.062 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.766 | 0.061 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.766 | 0.061 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | 2.157 | 0.061 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.952 | 0.061 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.805 | 0.059 |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.636 | 0.059 |
GeH3F | monofluorogermane | rGeF | 1.731 | 1.788 | 0.057 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.051 | 0.057 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.095 | 0.057 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.220 | 0.056 |
HN3 | hydrogen azide | rNH | 0.975 | 1.031 | 0.056 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.293 | 0.056 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.044 | 0.056 |
GaF | Gallium monofluoride | rFGa | 1.774 | 1.829 | 0.055 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.105 | 0.054 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.424 | 0.054 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.424 | 0.054 |
SiO | Silicon monoxide | rSiO | 1.510 | 1.563 | 0.053 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.942 | 0.052 |
S3 | Sulfur trimer | rSS | 1.917 | 1.969 | 0.052 |
CH3SOCH3 | Dimethyl sulfoxide | rCS | 1.799 | 1.850 | 0.051 |