Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.824 |
0.729 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.385 |
-0.506 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.385 |
-0.506 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.697 |
0.490 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.010 |
-0.450 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.108 |
-0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.507 |
0.418 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.505 |
0.416 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.507 |
0.415 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.505 |
0.413 |
ONNO |
NO dimer |
rNN |
2.236 |
1.828 |
-0.408 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.391 |
-0.367 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.049 |
0.348 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.449 |
0.339 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.449 |
0.339 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.449 |
0.339 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.449 |
0.339 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.085 |
-0.315 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.505 |
-0.315 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.507 |
-0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.824 |
0.296 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.395 |
0.296 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.841 |
-0.259 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.279 |
0.239 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.218 |
-0.232 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.218 |
-0.232 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.218 |
-0.232 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.218 |
-0.232 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.475 |
-0.226 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.475 |
-0.226 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.449 |
0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.449 |
0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.449 |
0.209 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.449 |
0.209 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.387 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.449 |
0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.449 |
0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.449 |
0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.449 |
0.199 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.063 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.219 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.219 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.219 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.219 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.219 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.219 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.495 |
0.175 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.254 |
-0.172 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.760 |
0.164 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.760 |
0.164 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.863 |
0.159 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.512 |
0.153 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.093 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.085 |
-0.135 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.970 |
-0.108 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.218 |
0.108 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.218 |
0.108 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.218 |
0.108 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.218 |
0.108 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.706 |
0.108 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.682 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.109 |
-0.104 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.692 |
0.089 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.498 |
-0.086 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.727 |
0.084 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.995 |
-0.083 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.210 |
0.082 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.404 |
-0.080 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.705 |
-0.079 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.326 |
-0.079 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.609 |
0.079 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.159 |
0.078 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.718 |
0.077 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.318 |
0.075 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.318 |
0.075 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.204 |
0.074 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.478 |
0.074 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.477 |
-0.073 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.656 |
0.071 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.110 |
-0.071 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.653 |
-0.069 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.653 |
-0.069 |
C2H4O4 |
Formic acid dimer |
rCO |
1.320 |
1.251 |
-0.069 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.467 |
0.067 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.621 |
-0.067 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.509 |
-0.067 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.606 |
0.067 |
CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.322 |
-0.066 |
HCO |
Formyl radical |
rCH |
1.080 |
1.145 |
0.065 |
HCO |
Formyl radical |
rCH |
1.080 |
1.145 |
0.065 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.565 |
0.064 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.534 |
0.064 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.534 |
0.064 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.609 |
0.064 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.609 |
0.064 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.760 |
0.064 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.760 |
0.064 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.497 |
0.064 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.398 |
-0.062 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.627 |
0.062 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.623 |
0.062 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.635 |
0.061 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.587 |
0.060 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.587 |
0.060 |
C2H4O4 |
Formic acid dimer |
rCO |
1.217 |
1.277 |
0.060 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.120 |
-0.060 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.650 |
0.060 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.824 |
0.059 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.748 |
0.059 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.490 |
0.059 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.694 |
0.059 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.662 |
0.058 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.662 |
0.058 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.582 |
0.058 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.031 |
0.056 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.488 |
0.056 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.433 |
-0.055 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.460 |
0.055 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.472 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.651 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.651 |
0.055 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.649 |
0.055 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.486 |
-0.054 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.111 |
0.054 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.536 |
-0.054 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.536 |
-0.054 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.467 |
0.053 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.435 |
-0.053 |
BN |
boron nitride |
rBN |
1.325 |
1.272 |
-0.053 |
BN |
boron nitride |
rBN |
1.325 |
1.272 |
-0.053 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.643 |
0.053 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.646 |
0.053 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.123 |
0.052 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.182 |
0.052 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
1.621 |
-0.052 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.078 |
0.051 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.078 |
0.051 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.507 |
0.051 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.464 |
0.051 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.838 |
-0.051 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.838 |
-0.051 |
CH3CH2O |
Ethoxy radical |
rCH |
1.088 |
1.139 |
0.051 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.584 |
0.050 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.510 |
-0.050 |
AlH+ |
aluminum monohydride cation |
rAlH |
1.602 |
1.652 |
0.050 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.763 |
0.050 |
164 molecules.