Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.218 |
3.133 |
C3H4N2 |
1H-Pyrazole |
rNN |
1.351 |
4.329 |
2.978 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.849 |
1.879 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.310 |
1.778 |
C3H4N2 |
1H-Pyrazole |
rNH |
1.002 |
2.758 |
1.756 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.439 |
1.322 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.957 |
-1.026 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.847 |
0.752 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.846 |
0.751 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.902 |
0.747 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.841 |
0.746 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.087 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.087 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.850 |
0.733 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.178 |
0.732 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.781 |
0.683 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.238 |
0.654 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.703 |
0.497 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.610 |
0.455 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.506 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.481 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.037 |
-0.423 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.037 |
-0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.485 |
0.373 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.161 |
0.326 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.847 |
0.319 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.846 |
0.318 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.841 |
0.313 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.617 |
0.297 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.404 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.329 |
0.283 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.303 |
0.263 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.470 |
0.250 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.470 |
0.250 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.470 |
0.250 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.147 |
0.249 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.321 |
0.245 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.321 |
0.245 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.344 |
0.244 |
ONNO |
NO dimer |
rNN |
2.236 |
1.993 |
-0.243 |
ONNO |
NO dimer |
rNN |
2.236 |
1.994 |
-0.242 |
ONNO |
NO dimer |
rNN |
2.236 |
1.994 |
-0.242 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.982 |
-0.234 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.923 |
0.218 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.970 |
0.212 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.470 |
0.210 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.470 |
0.210 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.470 |
0.210 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.492 |
-0.209 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.682 |
-0.209 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.967 |
0.202 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.467 |
-0.201 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.283 |
0.186 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.283 |
0.186 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.101 |
0.184 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.541 |
0.182 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.538 |
0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.963 |
0.177 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.773 |
0.176 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.773 |
0.176 |
ONNO |
NO dimer |
rNN |
2.236 |
2.061 |
-0.175 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.256 |
-0.170 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.502 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.098 |
-0.142 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.862 |
0.140 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.577 |
-0.124 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.904 |
0.122 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.959 |
0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.416 |
0.113 |
C6H8 |
1,3-Cyclohexadiene |
rCC |
1.349 |
1.462 |
0.113 |
C6H12O |
hexanal |
rCC |
1.420 |
1.530 |
0.110 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.190 |
0.109 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.970 |
0.106 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.703 |
0.105 |
C2H4 |
Ethylene |
rCC |
1.339 |
1.440 |
0.101 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.116 |
-0.099 |
CH3COCH3 |
Acetone |
rCO |
1.214 |
1.311 |
0.097 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.174 |
0.095 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.768 |
0.095 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.861 |
0.094 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.982 |
0.093 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.117 |
0.087 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.215 |
0.087 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.242 |
0.087 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.130 |
-0.085 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.688 |
0.085 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.725 |
0.084 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.872 |
0.084 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.154 |
0.083 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.610 |
0.080 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.137 |
0.080 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.998 |
-0.080 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.324 |
0.078 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.773 |
0.076 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.773 |
0.076 |
C2H |
Ethynyl radical |
rCC |
1.217 |
1.292 |
0.076 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.789 |
0.076 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.150 |
0.074 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.615 |
-0.073 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.615 |
-0.073 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.715 |
0.072 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.624 |
-0.072 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.578 |
0.071 |
C6H12O |
hexanal |
rCC |
1.596 |
1.525 |
-0.071 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.283 |
0.071 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.283 |
0.071 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.470 |
0.070 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.470 |
0.070 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.470 |
0.070 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.312 |
0.069 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.178 |
-0.068 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.782 |
0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.533 |
0.066 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.734 |
0.066 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.869 |
0.066 |
BC |
boron monocarbide |
rBC |
1.491 |
1.426 |
-0.066 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.467 |
0.065 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.420 |
-0.064 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.653 |
0.063 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.812 |
0.062 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.518 |
-0.062 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.839 |
0.060 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.458 |
0.060 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.412 |
0.060 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.354 |
0.059 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.589 |
0.059 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.354 |
0.059 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.199 |
-0.059 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.189 |
0.059 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.267 |
0.058 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.117 |
0.058 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.570 |
0.058 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.033 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.058 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.559 |
0.057 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.995 |
-0.057 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.493 |
-0.057 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.642 |
0.057 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.631 |
0.057 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.972 |
0.057 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.562 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.055 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.744 |
0.055 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
2.254 |
0.055 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.543 |
0.054 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.808 |
0.054 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.003 |
0.054 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.841 |
0.054 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.592 |
0.053 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.003 |
0.053 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.726 |
0.052 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.298 |
-0.052 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.698 |
0.052 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.348 |
-0.052 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.538 |
-0.052 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.459 |
0.052 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.253 |
0.052 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.181 |
0.051 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.412 |
0.051 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.040 |
0.051 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.191 |
0.051 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.068 |
-0.051 |
203 molecules.