Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.239 |
3.154 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.432 |
2.345 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.272 |
0.796 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.107 |
0.764 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.107 |
0.764 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.918 |
0.763 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.840 |
0.753 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.847 |
0.752 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.766 |
0.668 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.711 |
0.505 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.614 |
0.459 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.614 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.516 |
0.446 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.520 |
0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.102 |
-0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.424 |
0.349 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.664 |
0.344 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.847 |
0.319 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.087 |
-0.313 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.995 |
0.291 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.169 |
0.271 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.326 |
0.249 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.986 |
-0.229 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.978 |
0.220 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.513 |
0.213 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.807 |
0.210 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.807 |
0.210 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.125 |
0.208 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.477 |
-0.191 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.235 |
-0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.087 |
-0.173 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.936 |
0.171 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.242 |
0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.509 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.742 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.212 |
0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.212 |
0.114 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.807 |
0.110 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.807 |
0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.105 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.702 |
0.105 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.702 |
0.105 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.113 |
-0.103 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.741 |
0.098 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.809 |
0.096 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.754 |
0.086 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.061 |
0.086 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.768 |
0.086 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.131 |
-0.085 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.623 |
0.084 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.780 |
0.083 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.780 |
0.083 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.794 |
0.080 |
IF |
Iodine monofluoride |
rFI |
1.910 |
1.987 |
0.078 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.859 |
0.077 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.075 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.543 |
0.074 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.618 |
0.073 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.130 |
0.072 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.822 |
0.068 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.056 |
0.068 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.061 |
0.067 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.388 |
0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.655 |
-0.067 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.694 |
0.066 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.662 |
0.066 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.711 |
0.065 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.421 |
-0.063 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.821 |
0.063 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.771 |
1.833 |
0.062 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.954 |
0.062 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.649 |
0.061 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.622 |
0.061 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.098 |
0.060 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.199 |
0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.589 |
0.059 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.589 |
0.059 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.311 |
0.058 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.532 |
-0.058 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.464 |
0.057 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.836 |
0.057 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.972 |
0.057 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.526 |
0.057 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.663 |
0.057 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.727 |
0.057 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.032 |
0.057 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.587 |
0.057 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.587 |
0.057 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.192 |
0.056 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.968 |
0.056 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.645 |
0.055 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.264 |
0.055 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.459 |
0.054 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.107 |
0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.938 |
0.053 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.618 |
0.053 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.107 |
0.053 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
1.789 |
0.053 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.651 |
0.052 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.027 |
0.052 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.585 |
0.051 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.734 |
-0.051 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.517 |
0.050 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.747 |
0.050 |
161 molecules.