Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.200 |
3.115 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.426 |
2.339 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.245 |
0.942 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.836 |
0.749 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.833 |
0.738 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.880 |
0.725 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.717 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.717 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.782 |
0.684 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.364 |
-0.527 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.528 |
0.458 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.535 |
0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.532 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.535 |
0.443 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.020 |
-0.440 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.532 |
0.440 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.636 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.519 |
0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.519 |
0.426 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.577 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
ONNO |
NO dimer |
rNN |
2.236 |
1.838 |
-0.398 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.444 |
0.345 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.014 |
0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.833 |
0.305 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.532 |
-0.288 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.535 |
-0.285 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.361 |
0.284 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.589 |
0.269 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.965 |
-0.251 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.462 |
-0.239 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.334 |
0.234 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.131 |
0.233 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.268 |
0.228 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.528 |
0.228 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.459 |
0.222 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.037 |
0.215 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.037 |
0.215 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.527 |
0.209 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.042 |
-0.204 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.466 |
-0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.203 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.203 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.203 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.203 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.203 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.203 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.933 |
0.175 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.608 |
0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.167 |
0.165 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.167 |
0.165 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.077 |
0.160 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.066 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.424 |
0.154 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.750 |
0.154 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.750 |
0.154 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.509 |
0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.596 |
-0.148 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.903 |
-0.148 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.225 |
0.144 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.225 |
0.144 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.440 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.596 |
0.136 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.233 |
0.136 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.233 |
0.136 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.595 |
0.135 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.082 |
-0.134 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.922 |
-0.124 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.096 |
-0.120 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.830 |
-0.119 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.333 |
0.113 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.235 |
0.107 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.971 |
-0.106 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.620 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.157 |
0.101 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.826 |
-0.100 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.689 |
-0.098 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.367 |
-0.096 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.367 |
-0.096 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.766 |
0.093 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.686 |
0.092 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.979 |
0.090 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.979 |
0.090 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.803 |
0.089 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.294 |
0.086 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.050 |
0.086 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.049 |
0.085 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.693 |
0.083 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.693 |
0.083 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.289 |
0.082 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.412 |
0.082 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.289 |
0.082 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.469 |
0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.079 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.321 |
0.079 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.335 |
0.077 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.335 |
0.077 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.442 |
0.077 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.335 |
0.077 |
O3 |
Ozone |
rOO |
1.278 |
1.355 |
0.077 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.448 |
0.075 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.987 |
0.075 |
KH |
Potassium hydride |
rKH |
2.243 |
2.316 |
0.074 |
KH |
Potassium hydride |
rKH |
2.243 |
2.316 |
0.074 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.837 |
0.072 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.746 |
0.072 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.738 |
0.071 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.388 |
0.071 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.518 |
0.070 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.434 |
-0.068 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.184 |
0.068 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.184 |
0.068 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.465 |
0.067 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.735 |
0.067 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.421 |
0.066 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.986 |
-0.066 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.415 |
0.065 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.415 |
0.065 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.655 |
0.065 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.655 |
0.065 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.386 |
0.064 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.386 |
0.064 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.489 |
0.064 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.317 |
0.064 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.781 |
0.064 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.781 |
0.063 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
1.451 |
0.063 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.421 |
-0.063 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.077 |
-0.063 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.469 |
0.063 |
NeH+ |
neon hydrogen cation |
rNeH |
0.991 |
1.054 |
0.062 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.469 |
0.062 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.150 |
-0.062 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.470 |
0.062 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.489 |
0.061 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.657 |
0.061 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.658 |
0.061 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.658 |
0.061 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.656 |
0.060 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.026 |
0.059 |
MgF2 |
Magnesium fluoride |
rFMg |
1.770 |
1.711 |
-0.059 |
C5H6 |
Propellane |
rCC |
1.596 |
1.655 |
0.059 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.629 |
-0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.660 |
-0.059 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.660 |
-0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.660 |
-0.059 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.660 |
-0.059 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.812 |
0.059 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.812 |
0.059 |
BC |
boron monocarbide |
rBC |
1.491 |
1.432 |
-0.059 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.375 |
0.058 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.033 |
0.058 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.033 |
0.058 |
C3H8O2 |
1,3-Propanediol |
rCO |
1.410 |
1.468 |
0.058 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.523 |
-0.057 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.033 |
0.057 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.457 |
0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.203 |
-0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.203 |
-0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.203 |
-0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.203 |
-0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.203 |
-0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.203 |
-0.057 |
CH2N2 |
diazirine |
rCN |
1.482 |
1.538 |
0.056 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.526 |
0.056 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.526 |
0.056 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.464 |
0.056 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.767 |
0.056 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.076 |
0.056 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.875 |
-0.055 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.704 |
0.055 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.433 |
-0.055 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.204 |
0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.804 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.054 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.474 |
0.053 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.474 |
0.053 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.656 |
0.053 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.742 |
0.053 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.262 |
-0.053 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.757 |
0.052 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.350 |
0.052 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.128 |
-0.052 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.066 |
0.052 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.129 |
-0.052 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.066 |
0.052 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.876 |
0.051 |
C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
1.480 |
0.050 |
243 molecules.