Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.216 |
3.131 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.845 |
1.875 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.307 |
1.775 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.431 |
1.314 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.062 |
-0.921 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.260 |
0.784 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.833 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.180 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.722 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.722 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.838 |
0.721 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.859 |
0.704 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.236 |
0.652 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
3.155 |
0.482 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.680 |
0.473 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.094 |
-0.467 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.529 |
0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.529 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.524 |
0.431 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.550 |
0.427 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.474 |
0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.543 |
0.388 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.069 |
-0.381 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.069 |
-0.381 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.069 |
-0.381 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.069 |
-0.381 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.462 |
0.351 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
ONNO |
NO dimer |
rNN |
2.236 |
1.902 |
-0.334 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.165 |
0.330 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.088 |
-0.312 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.088 |
-0.312 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.088 |
-0.312 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.833 |
0.305 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.341 |
0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.529 |
-0.291 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.978 |
0.290 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.045 |
0.287 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.967 |
-0.248 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.286 |
0.246 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.320 |
0.244 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.213 |
-0.237 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.213 |
-0.237 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.213 |
-0.237 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.213 |
-0.237 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.120 |
0.222 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.499 |
-0.221 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.534 |
0.214 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.920 |
0.209 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.909 |
0.208 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.505 |
0.205 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.848 |
-0.204 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.055 |
-0.191 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.512 |
-0.189 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.092 |
0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.069 |
-0.181 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.069 |
-0.181 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.069 |
-0.181 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.069 |
-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 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.835 |
0.179 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.898 |
-0.179 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.490 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.088 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.088 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.088 |
-0.172 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.531 |
0.172 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.007 |
0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.069 |
-0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.069 |
-0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.069 |
-0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.069 |
-0.171 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.941 |
-0.170 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.084 |
0.167 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.061 |
-0.158 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.546 |
-0.156 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.087 |
-0.153 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.951 |
-0.149 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.079 |
0.148 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.745 |
0.148 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.745 |
0.148 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.068 |
-0.138 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.955 |
0.133 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.010 |
0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.088 |
-0.132 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.088 |
-0.132 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.088 |
-0.132 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.574 |
-0.131 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.339 |
0.131 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.084 |
0.127 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.439 |
0.122 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.096 |
-0.119 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.431 |
0.113 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.673 |
0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.210 |
0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.210 |
0.112 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.415 |
0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.347 |
0.109 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.379 |
0.109 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.930 |
0.108 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.407 |
0.105 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.111 |
-0.104 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.422 |
0.104 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.213 |
0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.213 |
0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.213 |
0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.213 |
0.103 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.466 |
0.102 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.427 |
0.099 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.600 |
-0.096 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.550 |
-0.095 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.691 |
-0.095 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.983 |
-0.095 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.595 |
-0.093 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.153 |
-0.093 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.632 |
-0.092 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.499 |
-0.091 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.979 |
0.090 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.167 |
0.088 |
BC |
boron monocarbide |
rBC |
1.491 |
1.404 |
-0.087 |
S8 |
Octasulfur |
rSS |
2.059 |
1.973 |
-0.086 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.662 |
-0.083 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.082 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.420 |
0.082 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.970 |
-0.082 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.272 |
0.081 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.082 |
0.079 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.435 |
-0.077 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.748 |
0.075 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.156 |
0.075 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.418 |
-0.075 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.877 |
-0.073 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.014 |
-0.072 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.108 |
-0.072 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.517 |
0.069 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.209 |
0.069 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.957 |
0.068 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.389 |
0.068 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.908 |
0.068 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.781 |
0.067 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.113 |
-0.067 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.665 |
0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.066 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.369 |
-0.066 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.977 |
-0.066 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.370 |
-0.065 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.947 |
-0.063 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.656 |
0.063 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.587 |
-0.062 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.313 |
0.060 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.471 |
0.060 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.523 |
-0.057 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.494 |
0.057 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.343 |
-0.057 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.473 |
-0.057 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.370 |
-0.056 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.474 |
-0.056 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.183 |
0.055 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.993 |
-0.054 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.183 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.841 |
0.052 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.942 |
0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.036 |
-0.052 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.720 |
0.052 |
CF3CN |
Acetonitrile, trifluoro- |
rCN |
1.154 |
1.206 |
0.052 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.833 |
0.052 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.067 |
-0.052 |
BN |
boron nitride |
rBN |
1.325 |
1.273 |
-0.052 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.030 |
-0.051 |
C2Cl4 |
Tetrachloroethylene |
rCC |
1.354 |
1.405 |
0.051 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
2.052 |
-0.051 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.661 |
0.050 |
214 molecules.