Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3CH2OH |
Ethanol |
rOH |
0.971 |
3.340 |
2.369 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.084 |
3.367 |
2.283 |
HClO4 |
perchloric acid |
rOH |
0.980 |
3.258 |
2.278 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.858 |
1.888 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
2.603 |
1.663 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
2.603 |
1.663 |
CH3CH2NH2 |
Ethylamine |
rNH |
1.052 |
2.693 |
1.641 |
C2H5N |
Aziridine |
rCH |
1.084 |
2.238 |
1.154 |
C2H5N |
Aziridine |
rCH |
1.083 |
2.220 |
1.137 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.760 |
0.870 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.901 |
0.746 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.835 |
0.740 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.835 |
0.740 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
C2H5N |
Aziridine |
rCC |
1.481 |
2.058 |
0.577 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.690 |
0.535 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.594 |
-0.506 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.693 |
0.486 |
C2H5N |
Aziridine |
rNH |
1.016 |
1.481 |
0.465 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.529 |
0.440 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.529 |
0.440 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.195 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.529 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.529 |
0.437 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.024 |
-0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.099 |
-0.431 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.235 |
-0.414 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.580 |
0.380 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.502 |
0.372 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.499 |
0.369 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.419 |
0.320 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.835 |
0.307 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.835 |
0.307 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.529 |
-0.291 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.529 |
-0.291 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.701 |
0.287 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.114 |
-0.286 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.114 |
-0.286 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.114 |
-0.286 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.965 |
0.264 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.147 |
0.249 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.316 |
0.239 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.272 |
0.232 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.533 |
0.215 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.001 |
-0.215 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.493 |
-0.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.493 |
-0.208 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.526 |
0.206 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.110 |
0.205 |
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 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.474 |
-0.194 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.106 |
0.189 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.863 |
-0.188 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.457 |
-0.184 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.769 |
0.173 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.769 |
0.173 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.501 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.517 |
0.158 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.084 |
-0.156 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.590 |
-0.155 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.154 |
0.152 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.154 |
0.152 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.611 |
0.151 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.096 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.114 |
-0.146 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.114 |
-0.146 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.114 |
-0.146 |
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 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.233 |
0.135 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.233 |
0.135 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.329 |
-0.134 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.329 |
-0.134 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.569 |
0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.273 |
0.118 |
HCO |
Formyl radical |
rCH |
1.080 |
1.195 |
0.115 |
HCO |
Formyl radical |
rCH |
1.080 |
1.195 |
0.115 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.944 |
-0.108 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.944 |
-0.108 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.114 |
-0.106 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.114 |
-0.106 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.114 |
-0.106 |
KH |
Potassium hydride |
rKH |
2.243 |
2.347 |
0.105 |
KH |
Potassium hydride |
rKH |
2.243 |
2.347 |
0.105 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.229 |
0.101 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.076 |
0.100 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.369 |
0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.120 |
-0.092 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.086 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.328 |
0.085 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.328 |
0.085 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.639 |
-0.085 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.131 |
-0.084 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.163 |
0.083 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.163 |
0.083 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.136 |
-0.079 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.044 |
0.077 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.743 |
0.076 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.840 |
0.075 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.742 |
0.074 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.769 |
0.073 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.769 |
0.073 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.676 |
0.073 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.776 |
0.072 |
HCO |
Formyl radical |
rCO |
1.198 |
1.128 |
-0.070 |
HCO |
Formyl radical |
rCO |
1.198 |
1.128 |
-0.070 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.945 |
0.070 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.517 |
0.069 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.786 |
0.069 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.853 |
0.068 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.416 |
-0.068 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.537 |
0.067 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.537 |
0.067 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.013 |
-0.064 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.182 |
-0.064 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.317 |
0.064 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.699 |
0.064 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.995 |
0.064 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.468 |
0.064 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.467 |
0.063 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.625 |
-0.063 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.737 |
0.063 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.227 |
0.061 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.734 |
0.061 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.733 |
0.060 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.541 |
0.060 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.541 |
0.060 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.541 |
0.060 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.541 |
0.060 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.189 |
0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.700 |
0.059 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.654 |
0.059 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.654 |
0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.673 |
0.057 |
CH3CH2NH2 |
Ethylamine |
rCC |
1.531 |
1.474 |
-0.057 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.665 |
-0.057 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.665 |
-0.057 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.128 |
0.057 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.745 |
0.056 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.968 |
0.056 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.695 |
0.056 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.710 |
-0.055 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.944 |
0.054 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.459 |
0.054 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.665 |
0.054 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.584 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.650 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.650 |
0.054 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.719 |
0.053 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.334 |
0.053 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.334 |
0.053 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.189 |
0.053 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.189 |
0.053 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.939 |
0.052 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.939 |
0.052 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.128 |
0.052 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.316 |
0.052 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.027 |
0.052 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.027 |
0.052 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.941 |
0.051 |
CH3CH2NH2 |
Ethylamine |
rCN |
1.475 |
1.526 |
0.051 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.039 |
0.051 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.590 |
0.051 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.624 |
0.050 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.038 |
0.050 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
1.702 |
0.050 |
216 molecules.