Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.228 |
3.143 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
5.092 |
2.632 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.435 |
2.348 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.186 |
1.296 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.186 |
1.296 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.176 |
0.873 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.090 |
0.746 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.090 |
0.746 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.090 |
0.746 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.090 |
0.746 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.832 |
0.745 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.895 |
0.740 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.436 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.803 |
-0.657 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.674 |
0.467 |
ONNO |
NO dimer |
rNN |
2.236 |
1.778 |
-0.458 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.528 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.528 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.528 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.528 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.582 |
0.427 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.034 |
-0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.502 |
0.372 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.500 |
0.370 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.433 |
0.358 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.133 |
-0.317 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.133 |
-0.317 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.133 |
-0.317 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.133 |
-0.317 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.104 |
-0.296 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.104 |
-0.296 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.104 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.528 |
-0.292 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.528 |
-0.292 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.983 |
0.282 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.831 |
-0.269 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.143 |
0.245 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.318 |
0.241 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.980 |
-0.235 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.260 |
0.220 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.518 |
0.218 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.485 |
-0.216 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.485 |
-0.216 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.467 |
-0.201 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.110 |
0.193 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.780 |
0.184 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.780 |
0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.493 |
0.173 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.495 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.230 |
-0.170 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.077 |
-0.169 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.073 |
-0.167 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.520 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.270 |
0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.104 |
-0.156 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.104 |
-0.156 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.104 |
-0.156 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.170 |
0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.220 |
0.122 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.220 |
0.122 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.133 |
-0.117 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.133 |
-0.117 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.133 |
-0.117 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.133 |
-0.117 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.104 |
-0.116 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.104 |
-0.116 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.104 |
-0.116 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.751 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.133 |
-0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.133 |
-0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.133 |
-0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.133 |
-0.107 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.113 |
-0.102 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.952 |
-0.100 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.952 |
-0.100 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.119 |
-0.096 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.592 |
-0.096 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.592 |
-0.096 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.689 |
-0.093 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.602 |
-0.086 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.165 |
0.086 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.165 |
0.086 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.213 |
0.084 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.780 |
0.084 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.780 |
0.084 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.989 |
0.083 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.996 |
-0.081 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.323 |
0.081 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.323 |
0.081 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.167 |
-0.079 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.676 |
0.077 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.710 |
-0.076 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.393 |
0.076 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.710 |
0.075 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.604 |
0.074 |
BN |
boron nitride |
rBN |
1.325 |
1.251 |
-0.074 |
BN |
boron nitride |
rBN |
1.325 |
1.251 |
-0.074 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.741 |
0.073 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.342 |
0.072 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.517 |
0.069 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.654 |
-0.068 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.654 |
-0.068 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.999 |
0.068 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.733 |
0.068 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.733 |
0.068 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.771 |
0.067 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.670 |
0.067 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.362 |
-0.064 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.315 |
0.062 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.382 |
0.061 |
IF |
Iodine monofluoride |
rFI |
1.910 |
1.970 |
0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.650 |
0.060 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.190 |
0.060 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.521 |
-0.059 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.777 |
0.059 |
TiO |
Titanium monoxide |
rO=Ti |
1.620 |
1.679 |
0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.426 |
-0.058 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.060 |
0.057 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.060 |
0.057 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.533 |
-0.057 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.533 |
-0.057 |
MgO |
magnesium oxide |
rMgO |
1.749 |
1.806 |
0.057 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.138 |
0.057 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.138 |
0.057 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.821 |
0.056 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.649 |
0.055 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.800 |
0.055 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.800 |
0.055 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.697 |
0.054 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.029 |
0.053 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.029 |
0.053 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.029 |
0.053 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.041 |
0.053 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.041 |
0.053 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.522 |
0.053 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.263 |
-0.052 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.582 |
0.052 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.128 |
-0.052 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.927 |
0.052 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.942 |
0.052 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.940 |
0.051 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.940 |
0.051 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.717 |
0.051 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.217 |
0.051 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.122 |
0.051 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.724 |
0.050 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.487 |
0.050 |
185 molecules.