Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.218 |
3.133 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
5.171 |
2.711 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.428 |
2.341 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.249 |
1.358 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.249 |
1.358 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.198 |
0.895 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
0.738 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
0.738 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
0.737 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.891 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.776 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.860 |
-0.600 |
ONNO |
NO dimer |
rNN |
2.236 |
1.755 |
-0.481 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.682 |
0.475 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.601 |
0.446 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.511 |
0.441 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.028 |
-0.432 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.297 |
-0.404 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.297 |
-0.404 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.500 |
0.370 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.430 |
0.355 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.084 |
0.326 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.419 |
0.320 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.113 |
-0.287 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.113 |
-0.287 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.113 |
-0.287 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.950 |
0.249 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.138 |
0.240 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.270 |
0.230 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.306 |
0.229 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.989 |
-0.226 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.514 |
0.214 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.457 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.244 |
-0.206 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.244 |
-0.206 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.244 |
-0.206 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.244 |
-0.206 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.524 |
0.206 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.512 |
0.192 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.093 |
0.188 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.484 |
-0.184 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.099 |
0.182 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.765 |
0.169 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.765 |
0.169 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.083 |
-0.163 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.521 |
0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.081 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.113 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.113 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.113 |
-0.147 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.114 |
0.138 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.731 |
0.137 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.574 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.244 |
0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.244 |
0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.244 |
0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.244 |
0.134 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.435 |
0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.097 |
0.130 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.226 |
0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.226 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.123 |
0.121 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.123 |
0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.113 |
-0.107 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.113 |
-0.107 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.113 |
-0.107 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.376 |
0.106 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.098 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.763 |
0.096 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.267 |
0.096 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.222 |
0.094 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.123 |
-0.093 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.126 |
-0.090 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.775 |
-0.089 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.166 |
0.087 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.166 |
0.087 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.166 |
0.087 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.907 |
0.086 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.716 |
0.081 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.079 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.611 |
-0.077 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.407 |
-0.077 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.692 |
0.076 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.286 |
0.075 |
KH |
Potassium hydride |
rKH |
2.243 |
2.316 |
0.074 |
KH |
Potassium hydride |
rKH |
2.243 |
2.316 |
0.074 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.708 |
-0.074 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.174 |
-0.072 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.005 |
-0.072 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.714 |
0.071 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.765 |
0.069 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.765 |
0.069 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.247 |
-0.068 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.998 |
0.067 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.956 |
0.067 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.956 |
0.067 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.720 |
-0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.739 |
0.066 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.739 |
0.066 |
BN |
boron nitride |
rBN |
1.325 |
1.259 |
-0.066 |
BN |
boron nitride |
rBN |
1.325 |
1.259 |
-0.066 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.657 |
-0.065 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.657 |
-0.065 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.314 |
0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.806 |
0.061 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.806 |
0.061 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.663 |
0.060 |
MgO |
magnesium oxide |
rMgO |
1.749 |
1.808 |
0.059 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.823 |
0.058 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.724 |
0.058 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.592 |
-0.057 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.461 |
0.057 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.525 |
0.055 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.525 |
0.055 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.773 |
0.055 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.166 |
0.055 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
1.785 |
0.054 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.584 |
0.054 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.998 |
-0.054 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.998 |
-0.054 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.979 |
0.053 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.979 |
0.053 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.723 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.290 |
0.052 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.222 |
0.051 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.222 |
0.051 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.129 |
-0.051 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.129 |
-0.051 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.643 |
0.050 |
GeF2 |
Germanium difluoride |
rGeCl |
1.732 |
1.782 |
0.050 |
186 molecules.