Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
9.852 |
5.962 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.203 |
3.118 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
6.187 |
2.429 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.417 |
2.330 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.258 |
0.782 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.926 |
0.771 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.107 |
0.763 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.107 |
0.763 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.852 |
0.757 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.847 |
0.752 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.706 |
0.499 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.006 |
-0.454 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.604 |
0.449 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
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 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
ONNO |
NO dimer |
rNN |
2.236 |
1.871 |
-0.365 |
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 |
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 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.852 |
0.324 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.847 |
0.319 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.412 |
0.313 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.129 |
0.307 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.094 |
-0.306 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.094 |
-0.306 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.094 |
-0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.603 |
0.283 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.163 |
0.265 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.298 |
0.258 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.575 |
0.257 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.321 |
0.244 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.972 |
-0.244 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.522 |
0.220 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.802 |
0.209 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.123 |
0.206 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.781 |
0.184 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.781 |
0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.268 |
-0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.268 |
-0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.268 |
-0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.268 |
-0.182 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.496 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.094 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.094 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.094 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.268 |
0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.268 |
0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.268 |
0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.268 |
0.158 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.096 |
-0.144 |
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 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.750 |
0.134 |
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 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.093 |
-0.120 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.816 |
0.112 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.109 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.202 |
0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.202 |
0.104 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.867 |
0.102 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.326 |
-0.100 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.363 |
-0.097 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.307 |
0.095 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.698 |
0.095 |
KH |
Potassium hydride |
rKH |
2.243 |
2.336 |
0.094 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.122 |
-0.093 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.116 |
0.086 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.781 |
0.084 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.781 |
0.084 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.726 |
0.083 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.788 |
0.075 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.411 |
-0.073 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.740 |
0.072 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.652 |
-0.070 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.762 |
0.065 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.762 |
0.065 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.513 |
0.065 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.124 |
0.065 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.779 |
0.065 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.534 |
0.064 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.052 |
0.064 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.145 |
0.064 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.593 |
0.063 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.593 |
0.063 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.057 |
0.063 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.101 |
0.063 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.075 |
0.062 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.271 |
0.062 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.600 |
0.061 |
BN |
boron nitride |
rBN |
1.325 |
1.265 |
-0.060 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.195 |
0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.656 |
0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.656 |
0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.256 |
-0.059 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.301 |
0.059 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.033 |
0.058 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.033 |
0.058 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.837 |
0.058 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.338 |
0.057 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.409 |
0.057 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.948 |
0.056 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.702 |
0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.585 |
0.055 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.585 |
0.055 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.348 |
0.053 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.109 |
0.053 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.208 |
0.053 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.597 |
0.052 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.967 |
0.052 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.119 |
0.052 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.849 |
0.051 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.647 |
0.051 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.252 |
0.051 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.305 |
-0.051 |
157 molecules.