Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.207 |
3.122 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
5.066 |
2.606 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.416 |
2.329 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.818 |
1.848 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
1.829 |
0.858 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
1.829 |
0.858 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.255 |
0.779 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.729 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.729 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.873 |
0.718 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.570 |
0.680 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.569 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
ONNO |
NO dimer |
rNN |
2.236 |
1.727 |
-0.509 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.666 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.092 |
-0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.027 |
-0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.130 |
0.372 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
0.969 |
-0.362 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
0.969 |
-0.362 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.515 |
0.360 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.406 |
0.307 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.113 |
-0.287 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.113 |
-0.287 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.113 |
-0.287 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.977 |
0.276 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.280 |
0.240 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.314 |
0.237 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.982 |
-0.233 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.124 |
0.226 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.241 |
-0.209 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.501 |
-0.200 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.501 |
-0.200 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.490 |
-0.178 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.092 |
0.175 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.084 |
-0.162 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.520 |
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 |
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 |
2.088 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.113 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.113 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.113 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.241 |
0.131 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.727 |
0.130 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.727 |
0.130 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.736 |
-0.128 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.213 |
0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.213 |
0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.672 |
0.111 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.538 |
-0.111 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.113 |
-0.107 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.113 |
-0.107 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.113 |
-0.107 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.426 |
0.106 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.585 |
-0.103 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.114 |
-0.101 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.682 |
-0.100 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.178 |
0.099 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.178 |
0.099 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.178 |
0.099 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.462 |
0.097 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.094 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.702 |
-0.085 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.272 |
0.081 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.208 |
0.080 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.000 |
-0.078 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.667 |
0.074 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.083 |
-0.072 |
BN |
boron nitride |
rBN |
1.325 |
1.253 |
-0.072 |
BN |
boron nitride |
rBN |
1.325 |
1.253 |
-0.072 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.072 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.072 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.414 |
-0.070 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.112 |
-0.068 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.976 |
-0.067 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.656 |
-0.066 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.656 |
-0.066 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.854 |
0.066 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.524 |
-0.066 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.524 |
-0.066 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.253 |
-0.062 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.378 |
0.061 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.058 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.986 |
0.055 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.805 |
0.055 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.034 |
-0.054 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.721 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.978 |
0.052 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.978 |
0.052 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.305 |
-0.051 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.667 |
0.051 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.053 |
0.051 |
158 molecules.