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 | 4.206 | 3.121 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.447 | 2.360 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.275 | 0.799 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.293 | -0.786 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.843 | 0.748 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.902 | 0.747 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.833 | 0.746 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.841 | 0.746 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.697 | 0.542 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.696 | 0.541 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.539 | 0.469 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.543 | 0.454 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.540 | 0.451 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.543 | 0.451 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.540 | 0.448 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.648 | 0.441 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.523 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.086 | -0.429 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.507 | 0.377 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.504 | 0.374 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.088 | -0.362 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.088 | -0.362 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.088 | -0.362 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.088 | -0.362 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.457 | 0.358 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.432 | 0.357 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.843 | 0.315 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.841 | 0.313 |
ONNO | NO dimer | rNN | 2.236 | 1.926 | -0.310 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.363 | 0.287 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.540 | -0.280 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.543 | -0.277 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.146 | 0.248 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.564 | 0.244 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.972 | -0.243 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.540 | 0.240 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.555 | 0.237 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.057 | 0.234 |
Si2H2 | disilyne | rSiH | 1.668 | 1.461 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.251 | -0.199 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.251 | -0.199 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.251 | -0.199 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.251 | -0.199 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.780 | 0.183 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.780 | 0.183 |
Si2H2 | disilyne | rSiH | 1.668 | 1.488 | -0.180 |
S3 | Sulfur trimer | rSS | 1.917 | 2.095 | 0.178 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.088 | -0.162 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.088 | -0.162 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.088 | -0.162 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.088 | -0.162 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.257 | 0.159 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.257 | 0.159 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.457 | 0.156 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.088 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.088 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.088 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.088 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.251 | 0.141 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.251 | 0.141 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.251 | 0.141 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.251 | 0.141 |
O3 | Ozone | rOO | 1.278 | 1.410 | 0.132 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.332 | 0.125 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.446 | 0.124 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.094 | -0.122 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.195 | 0.114 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.105 | -0.111 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.821 | 0.107 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.843 | -0.107 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.699 | 0.105 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.713 | 0.102 |
C2H2N2O | Furazan | rNO | 1.373 | 1.475 | 0.102 |
NO- | nitric oxide anion | rNO | 1.258 | 1.356 | 0.098 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.982 | -0.095 |
C5H6 | Propellane | rCC | 1.596 | 1.691 | 0.095 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.444 | 0.094 |
HNO3 | Nitric acid | rNO | 1.406 | 1.500 | 0.094 |
OH- | hydroxide anion | rOH | 0.964 | 1.057 | 0.093 |
NF3 | Nitrogen trifluoride | rNF | 1.365 | 1.457 | 0.092 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.844 | 0.090 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.124 | -0.089 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.124 | -0.089 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.124 | -0.089 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.124 | -0.089 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.557 | 0.087 |
CH3CHNOH | Acetaldoxime | rNO | 1.408 | 1.493 | 0.085 |
KH | Potassium hydride | rKH | 2.243 | 2.327 | 0.085 |
C2H4O | Ethylene oxide | rCO | 1.425 | 1.508 | 0.083 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.780 | 0.083 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.780 | 0.083 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.683 | 0.080 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.676 | 0.080 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.798 | 0.080 |
TeO | Tellurium monoxide | rOTe | 1.825 | 1.905 | 0.080 |
CH2NOH | formaldoxime | rNO | 1.408 | 1.488 | 0.080 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.992 | 0.080 |
C2H3NO | Nitrosoethylene | rNO | 1.220 | 1.300 | 0.080 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.505 | 0.079 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.782 | 0.078 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.674 | 0.078 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.674 | 0.078 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.526 | 0.078 |
NO2 | Nitrogen dioxide | rNO | 1.193 | 1.270 | 0.077 |
NO2 | Nitrogen dioxide | rNO | 1.193 | 1.270 | 0.077 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.430 | 0.075 |
HNO | Nitrosyl hydride | rNO | 1.209 | 1.284 | 0.075 |
SO | Sulfur monoxide | rSO | 1.481 | 1.555 | 0.074 |
SO | Sulfur monoxide | rSO | 1.481 | 1.555 | 0.074 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.327 | 0.074 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.049 | 0.074 |
CH3NO | nitrosomethane | rNO | 1.211 | 1.283 | 0.071 |
NHF2 | difluoramine | rNF | 1.400 | 1.471 | 0.071 |
CH3NO2 | Methane, nitro- | rNO | 1.224 | 1.295 | 0.071 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.709 | 0.070 |
N2O4 | Dinitrogen tetroxide | rNO | 1.190 | 1.257 | 0.067 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.764 | 0.067 |
HNO3 | Nitric acid | rNO | 1.211 | 1.277 | 0.066 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.701 | 0.066 |
NH2OH | hydroxylamine | rNO | 1.453 | 1.519 | 0.066 |
NH2OH | hydroxylamine | rNO | 1.453 | 1.519 | 0.066 |
CH2FI | fluoroiodomethane | rCI | 2.140 | 2.205 | 0.065 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.707 | 0.065 |
FNO2 | Nitryl fluoride | rNO | 1.180 | 1.245 | 0.065 |
SO | Sulfur monoxide | rSO | 1.481 | 1.545 | 0.064 |
SO | Sulfur monoxide | rSO | 1.481 | 1.545 | 0.064 |
ONNO | NO dimer | rNO | 1.161 | 1.225 | 0.064 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.671 | 0.064 |
FNO | Nitrosyl fluoride | rNO | 1.136 | 1.198 | 0.062 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.689 | 0.061 |
ClOF3 | Chlorine trifluoride oxide | rOCl | 1.405 | 1.466 | 0.061 |
Si2H2 | disilyne | rSiH | 1.668 | 1.728 | 0.060 |
HNO3 | Nitric acid | rNO | 1.199 | 1.259 | 0.060 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.838 | 0.060 |
NHCl2 | dichloroamine | rNCl | 1.760 | 1.819 | 0.059 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.534 | 0.059 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.534 | 0.059 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.534 | 0.059 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.429 | 0.059 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.429 | 0.059 |
HN3 | hydrogen azide | rNH | 0.975 | 1.034 | 0.059 |
TiCl | Titanium Monochloride | rClTi | 2.265 | 2.322 | 0.058 |
NO | Nitric oxide | rNO | 1.154 | 1.211 | 0.057 |
C3H2O3 | vinylene carbonate | rCO | 1.364 | 1.420 | 0.056 |
HCNO | fulminic acid | rNO | 1.199 | 1.255 | 0.056 |
SO | Sulfur monoxide | rOS | 1.500 | 1.555 | 0.055 |
SO | Sulfur monoxide | rOS | 1.500 | 1.555 | 0.055 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.511 | 0.055 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.425 | 0.055 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.425 | 0.055 |
CF | Fluoromethylidyne | rCF | 1.276 | 1.331 | 0.055 |
CH2ClI | chloroiodomethane | rCI | 2.137 | 2.191 | 0.054 |
CF2 | Difluoromethylene | rCF | 1.297 | 1.351 | 0.054 |
CI4 | tetraiodomethane | rCI | 2.157 | 2.211 | 0.054 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.943 | 0.054 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.520 | 0.053 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.678 | 0.053 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.678 | 0.053 |
CH3NO | nitrosomethane | rCN | 1.482 | 1.535 | 0.053 |
CrH | Chromium hydride | rHCr | 1.655 | 1.707 | 0.052 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.073 | 0.052 |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 1.066 | 0.052 |
HOF | Hypofluorous acid | rFO | 1.442 | 1.494 | 0.052 |
CBr | Carbon monobromide | rCBr | 1.821 | 1.873 | 0.052 |
N2O | Nitrous oxide | rNO | 1.184 | 1.236 | 0.052 |
N2O | Nitrous oxide | rNO | 1.184 | 1.236 | 0.052 |
HCF | Fluoromethylene | rCF | 1.305 | 1.356 | 0.051 |
CHFClBr | fluorochlorobromomethane | rCCl | 1.745 | 1.796 | 0.051 |
CHFClBr | fluorochlorobromomethane | rCCl | 1.745 | 1.796 | 0.051 |
CH2I2 | Diiodomethane | rCI | 2.135 | 2.186 | 0.051 |