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 | 4.231 | 3.146 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.435 | 2.348 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.271 | 0.795 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.914 | 0.759 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.847 | 0.752 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.836 | 0.749 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.843 | 0.748 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.786 | 0.688 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.648 | 0.493 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.648 | 0.493 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.517 | 0.447 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.527 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.527 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.096 | -0.419 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.505 | 0.412 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
ONNO | NO dimer | rNN | 2.236 | 1.880 | -0.356 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.099 | 0.341 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.847 | 0.319 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.843 | 0.315 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.527 | -0.293 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.160 | 0.262 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.329 | 0.252 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.993 | -0.222 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.520 | 0.220 |
Si2H2 | disilyne | rSiH | 1.668 | 1.465 | -0.203 |
Si2H2 | disilyne | rSiH | 1.668 | 1.497 | -0.171 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.222 | 0.124 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.222 | 0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.121 | -0.095 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.546 | 0.077 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.140 | -0.075 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.368 | 0.073 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.322 | 0.069 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.009 | -0.069 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.515 | 0.067 |
Si2H2 | disilyne | rSiH | 1.668 | 1.735 | 0.067 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.643 | 0.064 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.654 | 0.064 |
SO | Sulfur monoxide | rSO | 1.481 | 1.544 | 0.063 |
SO | Sulfur monoxide | rSO | 1.481 | 1.544 | 0.063 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.129 | 0.062 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.607 | 0.062 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.414 | 0.062 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.494 | 0.062 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.517 | 0.061 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.647 | 0.060 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.121 | 0.060 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.635 | 0.059 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.260 | 0.059 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.704 | 0.058 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.096 | 0.058 |
SSO | Disulfur monoxide | rSS | 1.884 | 1.942 | 0.058 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.653 | 0.058 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.476 | 0.058 |
CH3SOCH3 | Dimethyl sulfoxide | rSO | 1.485 | 1.542 | 0.057 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.663 | 0.057 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.586 | 0.056 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.948 | 0.056 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.618 | 0.055 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.042 | 0.055 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.047 | 0.053 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.653 | 0.053 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.908 | 0.053 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.216 | 0.053 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.714 | 0.052 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.289 | 0.052 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.757 | 0.052 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.757 | 0.052 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.581 | 0.051 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | 2.146 | 0.051 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.585 | 0.051 |