Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.197 |
3.112 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.453 |
2.366 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.607 |
2.147 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.259 |
0.956 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.276 |
0.800 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.836 |
0.741 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.871 |
0.716 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.714 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.714 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.714 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.714 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.469 |
0.578 |
ONNO |
NO dimer |
rNN |
2.236 |
1.751 |
-0.485 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.539 |
0.469 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.547 |
0.458 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.544 |
0.455 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.547 |
0.455 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.544 |
0.452 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.525 |
0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.525 |
0.432 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.084 |
-0.431 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.630 |
0.423 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.051 |
-0.409 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.563 |
0.408 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.510 |
0.380 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.509 |
0.379 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.442 |
0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.089 |
-0.361 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.450 |
0.351 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.062 |
-0.338 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.062 |
-0.338 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.062 |
-0.338 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.836 |
0.308 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.367 |
0.290 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.187 |
0.281 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.544 |
-0.276 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.547 |
-0.273 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.095 |
0.273 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.577 |
0.260 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.962 |
-0.254 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.948 |
0.247 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.999 |
0.241 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.541 |
0.241 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.265 |
0.225 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.115 |
0.217 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.883 |
0.217 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.207 |
0.205 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.043 |
-0.203 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.519 |
0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.062 |
-0.198 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.062 |
-0.198 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.062 |
-0.198 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.208 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.208 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.208 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.208 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.208 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.208 |
-0.192 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.453 |
0.183 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.488 |
-0.180 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.074 |
-0.166 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.464 |
0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.089 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.062 |
-0.158 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.062 |
-0.158 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.062 |
-0.158 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.071 |
0.154 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.249 |
0.152 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.249 |
0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.089 |
-0.151 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.509 |
0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
KH |
Potassium hydride |
rKH |
2.243 |
2.387 |
0.144 |
KH |
Potassium hydride |
rKH |
2.243 |
2.387 |
0.144 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.081 |
-0.135 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.091 |
-0.125 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.716 |
0.122 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.627 |
-0.118 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.772 |
0.117 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.987 |
-0.113 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.043 |
-0.112 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.967 |
-0.110 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.718 |
0.107 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.718 |
0.107 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.314 |
0.107 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.181 |
0.102 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.181 |
0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.862 |
0.097 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.691 |
-0.095 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.058 |
0.094 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.058 |
0.094 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.672 |
-0.093 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.681 |
0.092 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.691 |
-0.091 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.298 |
0.090 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.479 |
0.090 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.978 |
0.089 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.978 |
0.089 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.169 |
0.088 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.169 |
0.088 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.907 |
0.086 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.416 |
0.086 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.416 |
0.086 |
BC |
boron monocarbide |
rBC |
1.491 |
1.406 |
-0.086 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.966 |
-0.085 |
BC |
boron monocarbide |
rBC |
1.491 |
1.576 |
0.085 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.405 |
0.083 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.405 |
0.083 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.325 |
0.083 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.325 |
0.083 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.800 |
0.082 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.845 |
-0.081 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.208 |
0.080 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.196 |
0.080 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.196 |
0.080 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.527 |
0.079 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.451 |
0.078 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.428 |
0.078 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.428 |
0.078 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.792 |
0.078 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.673 |
0.077 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.333 |
0.075 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.613 |
-0.075 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.972 |
-0.075 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.669 |
0.075 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.327 |
0.074 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.330 |
0.072 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.330 |
0.072 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.984 |
0.072 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.650 |
-0.072 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.650 |
-0.072 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.497 |
0.072 |
C5H6 |
Propellane |
rCC |
1.596 |
1.667 |
0.071 |
CH2N2 |
diazirine |
rCN |
1.482 |
1.552 |
0.070 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.435 |
0.070 |
CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.458 |
0.070 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.478 |
0.070 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.478 |
0.070 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
1.457 |
0.069 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.267 |
0.068 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.494 |
0.068 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.496 |
0.068 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.089 |
0.068 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.267 |
0.068 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.267 |
0.068 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.741 |
0.067 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.010 |
-0.067 |
NF |
nitrogen fluoride |
rNF |
1.317 |
1.383 |
0.066 |
O3 |
Ozone |
rOO |
1.278 |
1.344 |
0.066 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.331 |
0.066 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.215 |
0.065 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.457 |
0.065 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.527 |
-0.062 |
MgF2 |
Magnesium fluoride |
rFMg |
1.770 |
1.709 |
-0.061 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.947 |
0.061 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.881 |
0.060 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.671 |
0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.255 |
-0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.650 |
0.060 |
CH3I |
methyl iodide |
rCI |
2.136 |
2.195 |
0.059 |
CH3I |
methyl iodide |
rCI |
2.136 |
2.195 |
0.059 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.808 |
0.058 |
C3H8O2 |
1,3-Propanediol |
rCO |
1.410 |
1.468 |
0.058 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.731 |
0.058 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.725 |
0.057 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.032 |
0.057 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.032 |
0.057 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.697 |
0.057 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.354 |
0.057 |
HCF |
Fluoromethylene |
rCF |
1.305 |
1.362 |
0.057 |
HCF |
Fluoromethylene |
rCF |
1.305 |
1.362 |
0.057 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.266 |
0.057 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.196 |
0.057 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.510 |
0.057 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.510 |
0.057 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.456 |
0.056 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.701 |
0.056 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.240 |
0.056 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.894 |
-0.055 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.996 |
-0.055 |
C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
1.485 |
0.055 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.126 |
-0.055 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.126 |
-0.055 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.588 |
0.054 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.588 |
0.054 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.375 |
0.054 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.424 |
0.054 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.424 |
0.054 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.699 |
0.053 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
1.704 |
0.052 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.568 |
0.052 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.749 |
0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.208 |
-0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.208 |
-0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.208 |
-0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.208 |
-0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.208 |
-0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.208 |
-0.052 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.680 |
0.052 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.533 |
0.051 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.533 |
0.051 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.533 |
0.051 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.533 |
0.051 |
ICN |
Cyanogen iodide |
rCI |
1.992 |
2.043 |
0.051 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.433 |
-0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.420 |
0.050 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.420 |
0.050 |
240 molecules.