Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.238 |
3.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.430 |
2.343 |
CH3CH(NH2)COOH |
Alanine |
rCN |
1.471 |
3.422 |
1.951 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.195 |
0.892 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.272 |
0.796 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.839 |
0.752 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.841 |
0.746 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.841 |
0.746 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.837 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.874 |
0.719 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.790 |
0.692 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.449 |
-0.651 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.509 |
0.975 |
-0.534 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.696 |
0.490 |
ONNO |
NO dimer |
rNN |
2.236 |
1.748 |
-0.488 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.103 |
-0.458 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.528 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.528 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.528 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.528 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.527 |
0.434 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.553 |
0.430 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.103 |
-0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.102 |
-0.413 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.479 |
-0.412 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.479 |
-0.412 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.551 |
0.396 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.070 |
0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.499 |
0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.544 |
1.909 |
0.365 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.460 |
0.349 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.424 |
0.349 |
CH3CH(NH2)COOH |
Alanine |
rCO |
1.192 |
1.540 |
0.348 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.841 |
0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.841 |
0.313 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.411 |
0.312 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.837 |
0.309 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.162 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.528 |
-0.292 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.528 |
-0.292 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.327 |
0.251 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.289 |
0.249 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.568 |
0.248 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.132 |
0.234 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.984 |
-0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.227 |
-0.223 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.227 |
-0.223 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.227 |
-0.223 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.227 |
-0.223 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.003 |
-0.216 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.487 |
-0.214 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.487 |
-0.214 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.379 |
-0.211 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.905 |
0.201 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.296 |
0.198 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.296 |
0.198 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.475 |
-0.193 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.067 |
-0.179 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.096 |
0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.535 |
0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.263 |
-0.163 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.760 |
0.163 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.760 |
0.163 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.508 |
-0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.092 |
-0.148 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.967 |
0.144 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.967 |
0.144 |
CH3CH(NH2)COOH |
Alanine |
rCO |
1.347 |
1.212 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.888 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.227 |
0.117 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.227 |
0.117 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.227 |
0.117 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.227 |
0.117 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.432 |
0.114 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.675 |
-0.111 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.944 |
-0.107 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.110 |
-0.106 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.376 |
0.106 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.622 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.102 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.938 |
0.098 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.003 |
0.098 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.098 |
0.096 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.098 |
0.096 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.176 |
0.095 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.176 |
0.095 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.651 |
-0.094 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.219 |
0.091 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.127 |
-0.088 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.866 |
-0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.296 |
0.083 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.296 |
0.083 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.996 |
-0.081 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.382 |
0.080 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.793 |
0.079 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.609 |
-0.078 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.078 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.078 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.514 |
0.077 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.673 |
0.075 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.105 |
0.075 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.746 |
0.073 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.745 |
0.072 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.675 |
0.072 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.518 |
0.070 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.652 |
-0.070 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.652 |
-0.070 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.417 |
-0.067 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.318 |
0.065 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.194 |
0.064 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.927 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.760 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.760 |
0.063 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.656 |
0.063 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.730 |
0.062 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.843 |
0.061 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.701 |
0.060 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.842 |
0.060 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.531 |
-0.058 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.804 |
0.057 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.490 |
0.057 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.647 |
0.057 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.124 |
-0.057 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.124 |
-0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.653 |
0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.653 |
0.056 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.792 |
0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.805 |
0.055 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.536 |
-0.054 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.536 |
-0.054 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.993 |
-0.054 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.821 |
0.054 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.821 |
0.054 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.965 |
0.053 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.028 |
0.053 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.028 |
0.053 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.353 |
-0.052 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.833 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.127 |
0.051 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.725 |
0.051 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.107 |
0.050 |
180 molecules.