Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.171 |
3.086 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
6.724 |
2.834 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.403 |
2.316 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
3.279 |
1.630 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
5.082 |
1.324 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.242 |
0.766 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
ONNO |
NO dimer |
rNN |
2.236 |
1.511 |
-0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.817 |
0.722 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.806 |
0.719 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.847 |
0.692 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.780 |
-0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.748 |
0.650 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.081 |
-0.480 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.256 |
-0.445 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.256 |
-0.445 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.085 |
-0.445 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.082 |
-0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.494 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.536 |
0.413 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.468 |
0.357 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.470 |
0.315 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.201 |
0.296 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.817 |
0.289 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.387 |
0.288 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.938 |
-0.277 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.596 |
-0.268 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.314 |
0.237 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.451 |
-0.217 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
1.956 |
-0.199 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.496 |
0.196 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.093 |
0.195 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.588 |
-0.194 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.588 |
-0.194 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.477 |
-0.191 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.067 |
-0.146 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.067 |
-0.146 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.067 |
-0.146 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.067 |
-0.146 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.067 |
-0.146 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.067 |
-0.146 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.057 |
0.140 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.079 |
-0.136 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.079 |
-0.136 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.384 |
-0.128 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.384 |
-0.128 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.177 |
0.126 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.382 |
-0.125 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.962 |
-0.116 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.194 |
0.115 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.194 |
0.115 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.210 |
-0.112 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.001 |
0.112 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.001 |
0.112 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.785 |
0.112 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.138 |
-0.108 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.341 |
-0.101 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.951 |
-0.101 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.951 |
-0.101 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.589 |
-0.099 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.589 |
-0.099 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.382 |
-0.093 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.382 |
-0.093 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.382 |
-0.093 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.339 |
-0.092 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.913 |
0.092 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.748 |
-0.092 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.329 |
0.091 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
1.987 |
-0.089 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.186 |
0.089 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.186 |
0.089 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.326 |
-0.088 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.325 |
-0.087 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.325 |
-0.087 |
O3 |
Ozone |
rOO |
1.278 |
1.192 |
-0.086 |
O3 |
Ozone |
rOO |
1.278 |
1.192 |
-0.086 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.431 |
-0.085 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.391 |
-0.084 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.359 |
-0.083 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.359 |
-0.083 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.675 |
0.082 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.826 |
0.081 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.748 |
0.080 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.277 |
-0.079 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.746 |
0.079 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.320 |
-0.078 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.612 |
0.078 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.188 |
-0.077 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.188 |
-0.077 |
FNO3 |
Fluorine nitrate |
rFO |
1.409 |
1.332 |
-0.077 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.195 |
-0.077 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.330 |
-0.076 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.326 |
-0.076 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.330 |
-0.076 |
F2O |
Difluorine monoxide |
rFO |
1.405 |
1.330 |
-0.075 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.326 |
-0.074 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.174 |
-0.072 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.795 |
0.071 |
HPO |
Hydrogen phosphorus oxide |
rPO |
1.512 |
1.444 |
-0.068 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.686 |
0.068 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.686 |
0.068 |
NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.304 |
-0.066 |
NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.304 |
-0.066 |
KH |
Potassium hydride |
rKH |
2.243 |
2.308 |
0.065 |
KH |
Potassium hydride |
rKH |
2.243 |
2.308 |
0.065 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.073 |
-0.065 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.911 |
-0.064 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.534 |
-0.064 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.912 |
-0.063 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.511 |
0.063 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCO |
1.405 |
1.343 |
-0.062 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.118 |
-0.062 |
N2F2 |
(Z)-Difluorodiazene |
rNF |
1.384 |
1.323 |
-0.061 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.440 |
-0.060 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.440 |
-0.060 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.030 |
-0.060 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.393 |
-0.060 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.714 |
-0.060 |
HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.031 |
-0.060 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.341 |
-0.059 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.394 |
-0.059 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.394 |
-0.059 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
0.941 |
-0.059 |
CH3CSNH2 |
Ethanethioamide |
rHN |
1.050 |
0.991 |
-0.059 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.385 |
-0.058 |
CFCl |
chlorofluoromethylene |
rCF |
1.320 |
1.262 |
-0.058 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
C3H8O2 |
1,3-Propanediol |
rCH |
1.140 |
1.084 |
-0.056 |
C6H5OCH3 |
Anisole |
rCO |
1.399 |
1.343 |
-0.056 |
C6H6 |
Fulvene |
rCH |
1.130 |
1.074 |
-0.056 |
C5H12O |
Butane, 1-methoxy- |
rCO |
1.448 |
1.392 |
-0.056 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.005 |
0.056 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.505 |
-0.055 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.588 |
-0.055 |
C5H6 |
Propellane |
rCC |
1.596 |
1.541 |
-0.055 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCH |
1.131 |
1.077 |
-0.054 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.644 |
-0.054 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.644 |
-0.054 |
CH3CH2NH2 |
Ethylamine |
rNH |
1.052 |
0.999 |
-0.053 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.781 |
-0.053 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.781 |
-0.053 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.524 |
-0.052 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.708 |
-0.052 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.582 |
0.052 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.555 |
-0.052 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.555 |
-0.052 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
1.989 |
0.052 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.373 |
-0.051 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.667 |
0.051 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.794 |
0.051 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.646 |
-0.050 |
177 molecules.