Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.231 |
3.146 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.425 |
2.338 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.104 |
0.761 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.104 |
0.761 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.104 |
0.760 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.104 |
0.760 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.852 |
0.757 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.912 |
0.757 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.840 |
0.753 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.847 |
0.752 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.789 |
0.691 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.724 |
0.518 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.602 |
0.447 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.513 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
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 |
1.101 |
-0.429 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.522 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.100 |
-0.415 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.423 |
0.348 |
ONNO |
NO dimer |
rNN |
2.236 |
1.893 |
-0.343 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.647 |
0.327 |
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 |
1.417 |
0.318 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.143 |
-0.317 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.135 |
0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.095 |
-0.305 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.095 |
-0.305 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.095 |
-0.305 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.591 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.427 |
0.272 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.162 |
0.264 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.299 |
0.259 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.576 |
0.258 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.325 |
0.249 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.953 |
0.248 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.990 |
-0.226 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.522 |
0.220 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.513 |
0.213 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.967 |
0.209 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.801 |
0.207 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.970 |
0.205 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.801 |
0.204 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.801 |
0.204 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.121 |
0.204 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.291 |
0.193 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.291 |
0.193 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.475 |
-0.193 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.184 |
0.181 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.536 |
0.177 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.253 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.095 |
-0.165 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.095 |
-0.165 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.095 |
-0.165 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.511 |
-0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.101 |
-0.139 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.751 |
0.135 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.737 |
0.134 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.400 |
0.130 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.767 |
0.126 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.095 |
-0.125 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.095 |
-0.125 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.095 |
-0.125 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.338 |
-0.122 |
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 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.750 |
0.107 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.011 |
0.106 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.801 |
0.104 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.801 |
0.104 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.817 |
0.104 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.314 |
0.103 |
KH |
Potassium hydride |
rKH |
2.243 |
2.344 |
0.102 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.116 |
-0.100 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.124 |
0.094 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.624 |
0.094 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.175 |
0.094 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.688 |
0.092 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.688 |
0.092 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.873 |
0.091 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.674 |
0.088 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.626 |
0.087 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.214 |
0.086 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.488 |
0.084 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.781 |
0.084 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.781 |
0.084 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.552 |
0.082 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.135 |
-0.080 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.291 |
0.078 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.291 |
0.078 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.745 |
0.077 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.790 |
0.076 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.621 |
0.076 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.721 |
0.075 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.947 |
0.072 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.668 |
0.072 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.414 |
-0.070 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.536 |
0.069 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.127 |
0.068 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.822 |
0.068 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.627 |
0.066 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.747 |
0.065 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.640 |
0.064 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.469 |
0.064 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.651 |
0.063 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.470 |
0.063 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.051 |
0.063 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.477 |
0.063 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.628 |
0.063 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.736 |
0.063 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.954 |
0.062 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.812 |
0.062 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.055 |
0.061 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.591 |
0.061 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.661 |
-0.061 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.591 |
0.061 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.073 |
0.061 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.839 |
0.060 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.491 |
0.060 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.628 |
-0.060 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.650 |
0.060 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.666 |
0.060 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.943 |
0.059 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.268 |
0.059 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.771 |
1.830 |
0.059 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.638 |
0.059 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.592 |
0.058 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.532 |
-0.058 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.490 |
0.058 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.475 |
0.058 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.490 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.309 |
0.057 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.586 |
0.056 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.568 |
0.056 |
HCO |
Formyl radical |
rCH |
1.080 |
1.136 |
0.056 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.512 |
0.056 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.192 |
0.056 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.660 |
0.056 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.093 |
0.055 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.684 |
0.055 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.725 |
0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.536 |
0.055 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.536 |
0.055 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.644 |
0.054 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.630 |
0.054 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.715 |
0.054 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.029 |
0.054 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.969 |
0.054 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.029 |
0.054 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.580 |
0.053 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.852 |
0.053 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.652 |
0.053 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.965 |
0.053 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.534 |
0.053 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.534 |
0.053 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.347 |
0.053 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.273 |
0.053 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.534 |
0.053 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.534 |
0.053 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.027 |
0.052 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.458 |
0.052 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.615 |
0.052 |
GeF2 |
Germanium difluoride |
rGeCl |
1.732 |
1.784 |
0.052 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.333 |
0.052 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.119 |
0.052 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.464 |
0.052 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.027 |
0.052 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.104 |
0.051 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.104 |
0.051 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.706 |
0.051 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.104 |
0.051 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.104 |
0.051 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.645 |
0.050 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.403 |
0.050 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.104 |
0.050 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.104 |
0.050 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.794 |
0.050 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.809 |
0.050 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.076 |
0.050 |
210 molecules.