Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.228 |
3.143 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.424 |
2.337 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.200 |
0.897 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.267 |
0.791 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.839 |
0.752 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.838 |
0.743 |
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 |
2.881 |
0.726 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.704 |
0.497 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.100 |
-0.461 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.513 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.520 |
0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.520 |
0.427 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.550 |
0.427 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.561 |
0.406 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.502 |
-0.389 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.502 |
-0.389 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.080 |
0.379 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.457 |
0.346 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.148 |
-0.312 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.838 |
0.310 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.091 |
-0.309 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.091 |
-0.309 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.091 |
-0.309 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.796 |
-0.304 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
ONNO |
NO dimer |
rNN |
2.236 |
1.972 |
-0.265 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.296 |
0.256 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.574 |
0.254 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.326 |
0.249 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.138 |
0.240 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.987 |
-0.229 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.373 |
-0.217 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.512 |
0.212 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.492 |
-0.209 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.492 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.960 |
0.202 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.899 |
0.195 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.475 |
-0.193 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.290 |
0.193 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.290 |
0.193 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.101 |
0.184 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.069 |
-0.177 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.770 |
0.173 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.770 |
0.173 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.532 |
0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.091 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.091 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.091 |
-0.169 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.931 |
0.166 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.508 |
-0.160 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.270 |
-0.156 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.098 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.091 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.091 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.091 |
-0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.111 |
-0.104 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.683 |
-0.103 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.941 |
0.101 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.696 |
0.098 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.176 |
0.095 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.176 |
0.095 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.214 |
0.086 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.130 |
-0.085 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.687 |
0.084 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.997 |
-0.080 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.233 |
0.078 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.290 |
0.078 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.290 |
0.078 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.859 |
0.077 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.858 |
0.076 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.716 |
0.075 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.105 |
0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.770 |
0.073 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.770 |
0.073 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.175 |
-0.071 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.071 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.413 |
-0.071 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.935 |
0.071 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.619 |
-0.069 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.655 |
-0.067 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.655 |
-0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.733 |
0.065 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.778 |
0.064 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.707 |
0.064 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.517 |
-0.063 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.464 |
0.062 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.775 |
0.062 |
NaOH |
sodium hydroxide |
rNaO |
1.950 |
2.011 |
0.061 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.191 |
0.061 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.591 |
0.061 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.828 |
0.061 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.828 |
0.061 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.131 |
0.060 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.136 |
0.060 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.749 |
0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.530 |
-0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.597 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.058 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.631 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.654 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.654 |
0.057 |
HCO |
Formyl radical |
rCH |
1.080 |
1.137 |
0.057 |
HCO |
Formyl radical |
rCH |
1.080 |
1.137 |
0.057 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.490 |
0.057 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.587 |
0.057 |
HCO |
Formyl radical |
rCH |
1.080 |
1.136 |
0.056 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.586 |
0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.641 |
0.056 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.469 |
0.055 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.836 |
0.055 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.710 |
0.054 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.804 |
0.054 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.451 |
0.053 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.727 |
0.053 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.726 |
0.053 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.457 |
0.053 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.726 |
0.053 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.642 |
0.052 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.597 |
0.052 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.597 |
0.052 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.353 |
-0.052 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.582 |
0.052 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.855 |
0.052 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.733 |
-0.052 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.458 |
0.051 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
180 molecules.