Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.235 |
3.150 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.434 |
2.347 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
5.360 |
1.602 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.274 |
0.798 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.935 |
0.780 |
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 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.841 |
0.754 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.847 |
0.752 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.791 |
0.693 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.718 |
0.512 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.605 |
0.450 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.014 |
-0.446 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.104 |
-0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.519 |
0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.103 |
-0.412 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
ONNO |
NO dimer |
rNN |
2.236 |
1.882 |
-0.354 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.115 |
-0.335 |
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 |
1.408 |
0.309 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.107 |
-0.293 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.107 |
-0.293 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.107 |
-0.293 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.613 |
0.293 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.321 |
0.281 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.168 |
0.270 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.333 |
0.257 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.980 |
-0.235 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.514 |
0.214 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.127 |
0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.470 |
-0.198 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.779 |
0.182 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.779 |
0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.272 |
-0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.272 |
-0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.272 |
-0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.272 |
-0.178 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.525 |
0.166 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.505 |
-0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.272 |
0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.272 |
0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.272 |
0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.272 |
0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.245 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.245 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.245 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.245 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.245 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.245 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.107 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.107 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.107 |
-0.153 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.848 |
0.143 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.115 |
-0.135 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.112 |
-0.128 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.300 |
-0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.115 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.211 |
0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.211 |
0.113 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.107 |
-0.113 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.107 |
-0.113 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.107 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.108 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.115 |
-0.100 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.702 |
0.099 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.132 |
-0.083 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.779 |
0.082 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.779 |
0.082 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.749 |
0.081 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.723 |
0.080 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.109 |
0.079 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.615 |
0.076 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.316 |
0.074 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.669 |
0.073 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.669 |
0.073 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.131 |
0.072 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.637 |
0.072 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.657 |
0.072 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.226 |
0.071 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.785 |
0.071 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.836 |
0.071 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.597 |
0.071 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.540 |
0.070 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.600 |
0.070 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.600 |
0.070 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.613 |
0.068 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.277 |
0.068 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.363 |
0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.197 |
0.067 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.622 |
-0.065 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.655 |
0.065 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.058 |
0.064 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.145 |
0.064 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.101 |
0.063 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.653 |
0.063 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.659 |
-0.063 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.638 |
0.062 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.625 |
0.062 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.128 |
0.061 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.665 |
0.061 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.073 |
0.060 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.048 |
0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.412 |
0.059 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.312 |
0.059 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.638 |
0.059 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.593 |
0.059 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.809 |
0.059 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.120 |
0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.425 |
-0.059 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.588 |
0.058 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.588 |
0.058 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.645 |
0.058 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.532 |
-0.058 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.739 |
0.057 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.652 |
0.057 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.258 |
0.057 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.258 |
0.057 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.461 |
0.056 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.082 |
0.056 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.031 |
0.056 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.031 |
0.056 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.192 |
0.056 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.486 |
0.055 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.970 |
0.055 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.651 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.751 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.751 |
0.055 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.616 |
0.055 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.768 |
0.055 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.218 |
0.054 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.274 |
0.054 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.759 |
0.054 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.759 |
0.054 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.772 |
0.054 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.945 |
0.054 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.771 |
0.053 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.334 |
0.053 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.664 |
0.053 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.723 |
0.053 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.832 |
0.053 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.707 |
0.053 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.818 |
0.053 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
BN |
boron nitride |
rBN |
1.325 |
1.272 |
-0.053 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.027 |
0.052 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.937 |
0.052 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.289 |
0.052 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.235 |
0.052 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.085 |
0.052 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.806 |
0.052 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.658 |
0.052 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.628 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.108 |
0.051 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.679 |
0.051 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.146 |
0.051 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.468 |
0.050 |
190 molecules.