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 | 4.243 | 3.158 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.435 | 2.348 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.275 | 0.799 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.934 | 0.779 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.857 | 0.762 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.852 | 0.757 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.842 | 0.755 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.794 | 0.696 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.635 | 0.480 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.514 | 0.444 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.529 | 0.440 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.528 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.529 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.528 | 0.436 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.526 | 0.433 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.511 | 0.418 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.103 | -0.412 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.429 | 0.354 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.857 | 0.329 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.852 | 0.324 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.528 | -0.292 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.529 | -0.291 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.172 | 0.274 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.333 | 0.256 |
ONNO | NO dimer | rNN | 2.236 | 1.989 | -0.247 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.995 | -0.221 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.978 | 0.220 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.516 | 0.216 |
Si2H2 | disilyne | rSiH | 1.668 | 1.475 | -0.193 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.337 | 0.182 |
Si2H2 | disilyne | rSiH | 1.668 | 1.511 | -0.157 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.901 | 0.119 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.215 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.215 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.628 | 0.098 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.621 | 0.091 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.170 | 0.091 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.978 | 0.089 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.384 | 0.089 |
Si2H2 | disilyne | rSiH | 1.668 | 1.756 | 0.088 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.128 | -0.087 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.630 | 0.085 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.554 | 0.084 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.434 | 0.081 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.725 | 0.079 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.668 | 0.078 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.657 | 0.078 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.144 | 0.077 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.277 | 0.076 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.661 | 0.073 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.648 | 0.072 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.324 | 0.071 |
SF6 | Sulfur Hexafluoride | rSF | 1.561 | 1.632 | 0.071 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.132 | 0.071 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.519 | 0.071 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.307 | 0.070 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.665 | 0.070 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.676 | 0.070 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.146 | -0.069 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.631 | 0.069 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.601 | 0.067 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.772 | 0.067 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.772 | 0.067 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.498 | 0.066 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.484 | 0.066 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.054 | 0.066 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.229 | 0.066 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | 2.161 | 0.065 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.013 | -0.064 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.725 | 0.064 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.058 | 0.064 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.520 | 0.064 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.955 | 0.064 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.663 | 0.063 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.918 | 0.063 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.717 | 0.063 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.344 | 0.063 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.037 | 0.062 |
SO | Sulfur monoxide | rSO | 1.481 | 1.543 | 0.062 |
SO | Sulfur monoxide | rSO | 1.481 | 1.543 | 0.062 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.198 | 0.061 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.573 | 0.061 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.099 | 0.061 |
SO | Sulfur monoxide | rSO | 1.481 | 1.541 | 0.060 |
SO | Sulfur monoxide | rSO | 1.481 | 1.541 | 0.060 |
SSO | Disulfur monoxide | rSS | 1.884 | 1.944 | 0.060 |
CH3SOCH3 | Dimethyl sulfoxide | rSO | 1.485 | 1.545 | 0.060 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.110 | 0.059 |
GeF4 | Germanium tetrafluoride | rFGe | 1.670 | 1.728 | 0.058 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.803 | 0.057 |
HCO | Formyl radical | rCH | 1.080 | 1.137 | 0.057 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.227 | 0.057 |
CH3CHClCH3 | Propane, 2-chloro- | rCCl | 1.798 | 1.854 | 0.056 |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.632 | 0.055 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.785 | 0.055 |
CH3SOCH3 | Dimethyl sulfoxide | rCS | 1.799 | 1.854 | 0.055 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.425 | 0.055 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.425 | 0.055 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.772 | 0.053 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.772 | 0.053 |
GaF | Gallium monofluoride | rFGa | 1.774 | 1.827 | 0.052 |
GeH3F | monofluorogermane | rGeF | 1.731 | 1.783 | 0.052 |
HN3 | hydrogen azide | rNH | 0.975 | 1.027 | 0.052 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.941 | 0.052 |
GeCl2 | Germanium dichloride | rClGe | 2.186 | 2.237 | 0.051 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.072 | 0.051 |