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 | 3.455 | 2.368 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.281 | 0.805 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.919 | 0.764 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.844 | 0.757 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.848 | 0.753 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.794 | 0.696 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
ONNO | NO dimer | rNN | 2.236 | 1.746 | -0.490 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.524 | 0.454 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.534 | 0.445 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.534 | 0.442 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.524 | 0.431 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.512 | 0.419 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.573 | 0.418 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.100 | -0.415 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.507 | 0.377 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.504 | 0.374 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.440 | 0.365 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.848 | 0.320 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.534 | -0.286 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.164 | 0.266 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.330 | 0.253 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.528 | 0.228 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.005 | -0.210 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.965 | 0.207 |
Si2H2 | disilyne | rSiH | 1.668 | 1.471 | -0.197 |
Si2H2 | disilyne | rSiH | 1.668 | 1.500 | -0.168 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.225 | 0.127 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.225 | 0.127 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.203 | 0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.697 | -0.085 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.136 | -0.080 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.968 | 0.079 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.331 | 0.078 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.372 | 0.077 |
Si2H2 | disilyne | rSiH | 1.668 | 1.739 | 0.071 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.105 | 0.067 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.134 | 0.067 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.127 | 0.066 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.596 | 0.066 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.417 | 0.065 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.052 | 0.064 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.534 | 0.064 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.235 | 0.064 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.152 | -0.063 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.640 | 0.061 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.262 | 0.061 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.341 | 0.060 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.650 | 0.060 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.764 | 0.059 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.764 | 0.059 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.913 | 0.058 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.194 | 0.058 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.052 | 0.058 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.633 | 0.057 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.221 | 0.057 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.651 | 0.057 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.293 | 0.056 |
SO | Sulfur monoxide | rSO | 1.481 | 1.537 | 0.056 |
SO | Sulfur monoxide | rSO | 1.481 | 1.537 | 0.056 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.643 | 0.056 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.022 | -0.055 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.075 | 0.055 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.716 | 0.054 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.946 | 0.054 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.616 | 0.054 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.653 | 0.054 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.104 | 0.053 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.587 | 0.053 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.659 | 0.053 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.597 | 0.052 |
HCO | Formyl radical | rCH | 1.080 | 1.132 | 0.052 |
HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |