Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.206 |
3.121 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.447 |
2.360 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.275 |
0.799 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.292 |
-0.787 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.293 |
-0.786 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.902 |
0.747 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.833 |
0.746 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.841 |
0.746 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
3.171 |
0.711 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.766 |
0.668 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.697 |
0.542 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.696 |
0.541 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.539 |
0.469 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.543 |
0.454 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.540 |
0.451 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.543 |
0.451 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.540 |
0.448 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.648 |
0.441 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.086 |
-0.429 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.507 |
0.377 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.504 |
0.374 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.088 |
-0.362 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.088 |
-0.362 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.088 |
-0.362 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.088 |
-0.362 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.457 |
0.358 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.073 |
-0.327 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.073 |
-0.327 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.073 |
-0.327 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.841 |
0.313 |
ONNO |
NO dimer |
rNN |
2.236 |
1.926 |
-0.311 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.363 |
0.287 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.540 |
-0.280 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.543 |
-0.277 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.146 |
0.248 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.565 |
0.245 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.972 |
-0.243 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.540 |
0.240 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.555 |
0.237 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.057 |
0.234 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.268 |
0.228 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.205 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.205 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.205 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.205 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.205 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.205 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.073 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.073 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.073 |
-0.187 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.780 |
0.183 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.780 |
0.183 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.488 |
-0.180 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.095 |
0.178 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.286 |
0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.088 |
-0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.088 |
-0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.088 |
-0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.088 |
-0.162 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.257 |
0.159 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.257 |
0.159 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.457 |
0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.088 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.088 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.088 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.088 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.073 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.073 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.073 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.251 |
0.141 |
O3 |
Ozone |
rOO |
1.278 |
1.410 |
0.132 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.332 |
0.125 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.332 |
0.125 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.446 |
0.124 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.094 |
-0.122 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.195 |
0.114 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.105 |
-0.111 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.822 |
0.108 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.843 |
-0.106 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.699 |
0.105 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.713 |
0.102 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.475 |
0.102 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.825 |
-0.101 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.356 |
0.098 |
C5H6 |
Propellane |
rCC |
1.596 |
1.691 |
0.095 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.426 |
0.095 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.501 |
0.094 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.444 |
0.094 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.500 |
0.094 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.057 |
0.093 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.457 |
0.092 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.844 |
0.090 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.332 |
0.089 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.124 |
-0.089 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.124 |
-0.089 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.124 |
-0.089 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.124 |
-0.089 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.557 |
0.087 |
KH |
Potassium hydride |
rKH |
2.243 |
2.328 |
0.085 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.493 |
0.085 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.508 |
0.083 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.780 |
0.083 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.780 |
0.083 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.798 |
0.080 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.676 |
0.080 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.798 |
0.080 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.905 |
0.080 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.488 |
0.080 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.992 |
0.080 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.683 |
0.080 |
C2H3NO |
Nitrosoethylene |
rNO |
1.220 |
1.300 |
0.080 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.505 |
0.079 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.783 |
0.078 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.674 |
0.078 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.674 |
0.078 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.526 |
0.078 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.270 |
0.077 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.270 |
0.077 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.430 |
0.075 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.284 |
0.075 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.555 |
0.074 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.555 |
0.074 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.327 |
0.074 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.049 |
0.074 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.494 |
0.073 |
CH3NO |
nitrosomethane |
rNO |
1.211 |
1.283 |
0.072 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.471 |
0.071 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.295 |
0.071 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.709 |
0.070 |
N2O4 |
Dinitrogen tetroxide |
rNO |
1.190 |
1.257 |
0.067 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.764 |
0.067 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.277 |
0.066 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.701 |
0.066 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.519 |
0.066 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.519 |
0.066 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.205 |
0.065 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.707 |
0.065 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.245 |
0.065 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.545 |
0.064 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.545 |
0.064 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.671 |
0.064 |
ONNO |
NO dimer |
rNO |
1.161 |
1.225 |
0.064 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.988 |
-0.064 |
C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
1.493 |
0.063 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.198 |
0.062 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.215 |
1.277 |
0.062 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.689 |
0.061 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.466 |
0.061 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.728 |
0.060 |
HNO3 |
Nitric acid |
rNO |
1.199 |
1.259 |
0.060 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.838 |
0.060 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.662 |
-0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.424 |
-0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.649 |
0.059 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.819 |
0.059 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.534 |
0.059 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.534 |
0.059 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.323 |
0.059 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.534 |
0.059 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.429 |
0.059 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.429 |
0.059 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.034 |
0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
NO |
Nitric oxide |
rNO |
1.154 |
1.211 |
0.057 |
NO |
Nitric oxide |
rNO |
1.154 |
1.211 |
0.057 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.256 |
0.057 |
C3H2O3 |
vinylene carbonate |
rCO |
1.364 |
1.420 |
0.056 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.255 |
0.056 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.255 |
0.056 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.534 |
-0.056 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.555 |
0.055 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.555 |
0.055 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.511 |
0.055 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.425 |
0.055 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.425 |
0.055 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.331 |
0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.205 |
-0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.205 |
-0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.205 |
-0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.205 |
-0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.205 |
-0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.205 |
-0.055 |
CH2ClI |
chloroiodomethane |
rCI |
2.137 |
2.191 |
0.054 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
1.461 |
0.054 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.351 |
0.054 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.211 |
0.054 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.943 |
0.054 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.678 |
0.053 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.678 |
0.053 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.520 |
0.053 |
CH3NO |
nitrosomethane |
rCN |
1.482 |
1.534 |
0.052 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.707 |
0.052 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.073 |
0.052 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.066 |
0.052 |
HOF |
Hypofluorous acid |
rFO |
1.442 |
1.494 |
0.052 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.236 |
0.052 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.236 |
0.052 |
HCF |
Fluoromethylene |
rCF |
1.305 |
1.356 |
0.051 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.796 |
0.051 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.872 |
0.051 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.796 |
0.051 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.836 |
0.051 |
CH2I2 |
Diiodomethane |
rCI |
2.135 |
2.186 |
0.051 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.200 |
0.050 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.215 |
1.265 |
0.050 |
FCO |
Carbonyl fluoride |
rCF |
1.326 |
1.376 |
0.050 |
224 molecules.