Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.777 |
1.887 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.815 |
1.845 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.101 |
0.757 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.101 |
0.757 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.100 |
0.757 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.100 |
0.757 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.910 |
0.755 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.845 |
0.750 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.840 |
0.745 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.291 |
0.533 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.699 |
0.493 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.636 |
0.481 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
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 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.520 |
0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.055 |
-0.405 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.193 |
0.371 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.501 |
0.371 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.114 |
-0.336 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.114 |
-0.336 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.114 |
-0.336 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.114 |
-0.336 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.416 |
0.317 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.845 |
0.317 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.840 |
0.312 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.624 |
0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.111 |
-0.289 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.111 |
-0.289 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.111 |
-0.289 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.191 |
0.286 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.156 |
0.258 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.315 |
0.238 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.278 |
0.238 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.001 |
-0.214 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.124 |
0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.793 |
0.197 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.793 |
0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.256 |
-0.194 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.461 |
0.191 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.490 |
-0.178 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.175 |
0.173 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.528 |
0.169 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.243 |
0.164 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.375 |
0.164 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.242 |
0.164 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.480 |
0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.241 |
-0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.090 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.111 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.111 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.111 |
-0.149 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.763 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.256 |
0.146 |
KH |
Potassium hydride |
rKH |
2.243 |
2.388 |
0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.114 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.114 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.114 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.114 |
-0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.114 |
-0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.114 |
-0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.114 |
-0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.114 |
-0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.221 |
0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.221 |
0.123 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.275 |
0.120 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.708 |
0.119 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.111 |
-0.109 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.111 |
-0.109 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.111 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.793 |
0.097 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.793 |
0.097 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.695 |
0.092 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.548 |
0.088 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.213 |
0.084 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.959 |
0.084 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.134 |
-0.081 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.723 |
0.080 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.968 |
0.079 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.609 |
-0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.318 |
0.075 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.779 |
0.074 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.540 |
0.070 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.146 |
-0.070 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.710 |
0.069 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.416 |
-0.068 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.469 |
0.065 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.814 |
0.064 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.316 |
0.063 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.776 |
0.063 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.093 |
0.062 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.050 |
0.062 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.848 |
0.061 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.757 |
0.060 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.757 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.255 |
-0.060 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.195 |
0.059 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.122 |
-0.058 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.096 |
0.058 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.539 |
0.058 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.539 |
0.058 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.338 |
0.057 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.050 |
0.056 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.586 |
0.056 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.723 |
0.055 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.320 |
0.055 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.939 |
0.055 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.068 |
0.055 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.819 |
0.054 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.263 |
0.054 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.627 |
0.053 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.649 |
0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.649 |
0.052 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.977 |
0.051 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.968 |
0.051 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.540 |
0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
BN |
boron nitride |
rBN |
1.325 |
1.275 |
-0.050 |
143 molecules.