Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
5.846 |
3.173 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.197 |
3.112 |
C3H4N2 |
1H-Pyrazole |
rNN |
1.351 |
4.304 |
2.953 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.332 |
4.020 |
2.688 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.403 |
2.316 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.360 |
3.248 |
1.888 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.810 |
1.840 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.280 |
1.748 |
C3H4N2 |
1H-Pyrazole |
rNH |
1.002 |
2.746 |
1.744 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.417 |
3.160 |
1.743 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.414 |
1.297 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.083 |
2.120 |
1.037 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.977 |
-1.006 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.374 |
2.261 |
0.887 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.248 |
0.772 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.817 |
0.722 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.166 |
0.720 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.828 |
0.711 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.052 |
0.708 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.052 |
0.708 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.051 |
0.708 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.051 |
0.708 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.840 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.755 |
0.657 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.165 |
0.581 |
ONNO |
NO dimer |
rNN |
2.236 |
1.674 |
-0.562 |
ONNO |
NO dimer |
rNN |
2.236 |
1.674 |
-0.562 |
ONNO |
NO dimer |
rNN |
2.236 |
1.674 |
-0.562 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.006 |
-0.454 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.006 |
-0.454 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.650 |
0.444 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.501 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.468 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
ONNO |
NO dimer |
rNN |
2.236 |
1.832 |
-0.404 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.346 |
-0.355 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.080 |
1.409 |
0.329 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.480 |
0.325 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.154 |
0.319 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.062 |
0.304 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.400 |
0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.996 |
0.295 |
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 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.956 |
-0.260 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.082 |
1.336 |
0.254 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.290 |
0.243 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.316 |
0.239 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.315 |
0.239 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.352 |
-0.238 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.260 |
0.220 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.457 |
-0.211 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.103 |
0.205 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.386 |
-0.203 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.501 |
0.201 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.502 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.051 |
-0.195 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.485 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.394 |
0.174 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.069 |
-0.171 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.523 |
0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.521 |
0.162 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.064 |
0.147 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.512 |
-0.137 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.079 |
-0.136 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.456 |
0.136 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.944 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.947 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.086 |
-0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.086 |
-0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.086 |
-0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.086 |
-0.126 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.739 |
-0.125 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.036 |
-0.119 |
C6H8 |
1,3-Cyclohexadiene |
rCC |
1.349 |
1.466 |
0.117 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.102 |
-0.114 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.837 |
0.112 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.675 |
-0.112 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.941 |
-0.111 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.707 |
0.110 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.707 |
0.110 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.969 |
-0.109 |
C2H4 |
Ethylene |
rCC |
1.339 |
1.447 |
0.108 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.581 |
-0.107 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.581 |
-0.107 |
CH3COCH3 |
Acetone |
rCO |
1.214 |
1.318 |
0.104 |
C6H12O |
hexanal |
rCC |
1.420 |
1.524 |
0.104 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.143 |
-0.104 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.405 |
0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.197 |
0.100 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.197 |
0.100 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.138 |
0.087 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.819 |
-0.086 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.636 |
-0.085 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.320 |
0.083 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.544 |
0.081 |
BC |
boron monocarbide |
rBC |
1.491 |
1.414 |
-0.078 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.512 |
-0.078 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.619 |
-0.077 |
C6H12O |
hexanal |
rCC |
1.596 |
1.519 |
-0.077 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.815 |
-0.075 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.861 |
0.073 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.412 |
-0.072 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.109 |
-0.071 |
BN |
boron nitride |
rBN |
1.325 |
1.255 |
-0.070 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.249 |
-0.066 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.010 |
-0.066 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.515 |
-0.065 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.257 |
-0.065 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.258 |
-0.064 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.825 |
-0.064 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.337 |
-0.063 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.191 |
0.063 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.510 |
0.062 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.510 |
0.062 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.590 |
-0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
Fe(CO)5 |
Iron pentacarbonyl |
rCFe |
1.824 |
1.883 |
0.059 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.122 |
-0.058 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.802 |
0.057 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.418 |
-0.057 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.418 |
-0.057 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.299 |
0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.386 |
-0.056 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.300 |
-0.056 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.411 |
-0.056 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.460 |
-0.055 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.084 |
-0.054 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.066 |
-0.053 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.459 |
-0.053 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.455 |
-0.052 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.099 |
0.052 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.002 |
0.052 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.194 |
-0.052 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.001 |
0.052 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.001 |
0.051 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.981 |
0.051 |
C5H6 |
Propellane |
rCC |
1.596 |
1.545 |
-0.051 |
C5H6 |
Propellane |
rCC |
1.596 |
1.545 |
-0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.362 |
-0.050 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.362 |
-0.050 |
185 molecules.