Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.907 |
0.752 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.537 |
0.646 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.386 |
0.628 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.660 |
0.505 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.682 |
0.476 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.530 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.529 |
0.440 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.530 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.529 |
0.437 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.099 |
-0.431 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.519 |
0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.307 |
-0.394 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.307 |
-0.394 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.504 |
0.374 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.502 |
0.372 |
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 |
1.414 |
0.315 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.529 |
-0.291 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.530 |
-0.290 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.156 |
0.258 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.322 |
0.245 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.991 |
-0.225 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.810 |
0.214 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.810 |
0.214 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.122 |
0.205 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.469 |
-0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.267 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.267 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.267 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.267 |
-0.183 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.494 |
0.174 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.498 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.267 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.267 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.267 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.267 |
0.157 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.835 |
0.131 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.226 |
0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.226 |
0.129 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.281 |
0.126 |
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 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.810 |
0.114 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.810 |
0.114 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.711 |
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 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.953 |
-0.099 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.953 |
-0.099 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.593 |
-0.096 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.593 |
-0.096 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.094 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.333 |
-0.093 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.995 |
0.090 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.165 |
0.086 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.165 |
0.086 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.165 |
0.086 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.130 |
-0.085 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.400 |
0.082 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.608 |
0.078 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.744 |
0.078 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.744 |
0.078 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.743 |
0.075 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.004 |
-0.074 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.716 |
0.073 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.392 |
0.071 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.322 |
0.069 |
IF |
Iodine monofluoride |
rFI |
1.910 |
1.978 |
0.069 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.664 |
0.068 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.664 |
0.068 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.779 |
0.066 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.041 |
0.066 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.783 |
0.065 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.761 |
0.065 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.761 |
0.065 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.052 |
0.064 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.052 |
0.064 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.533 |
0.063 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.531 |
0.062 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.689 |
0.061 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.689 |
0.061 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.588 |
0.058 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.061 |
0.058 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.817 |
0.058 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.803 |
0.058 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.060 |
0.058 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.138 |
0.057 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.192 |
0.056 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.049 |
0.055 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.092 |
0.054 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.720 |
0.054 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.333 |
0.052 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
1.783 |
0.052 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
2.185 |
0.051 |
118 molecules.