Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.229 |
3.144 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.872 |
1.902 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.309 |
1.777 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.436 |
1.319 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.061 |
-0.922 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.266 |
0.790 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.839 |
0.752 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.182 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.067 |
0.723 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.067 |
0.723 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.723 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.066 |
0.723 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.838 |
0.721 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.864 |
0.709 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.237 |
0.653 |
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 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.099 |
-0.462 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.667 |
0.460 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.525 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.550 |
0.428 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.476 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.521 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.543 |
0.388 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.460 |
0.349 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.166 |
0.331 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.666 |
0.326 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.973 |
0.285 |
ONNO |
NO dimer |
rNN |
2.236 |
1.958 |
-0.278 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.291 |
0.251 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.326 |
0.249 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.281 |
0.234 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.984 |
-0.232 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.126 |
0.228 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.505 |
-0.215 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.533 |
0.213 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.512 |
0.212 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.919 |
0.208 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.851 |
-0.201 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.474 |
-0.194 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.289 |
0.192 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.289 |
0.192 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.060 |
-0.186 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.837 |
0.181 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.539 |
0.180 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.521 |
-0.180 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.014 |
0.178 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.901 |
-0.177 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.824 |
0.174 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.088 |
0.171 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.634 |
-0.170 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.635 |
-0.169 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.925 |
0.167 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.506 |
-0.162 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.546 |
-0.156 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.398 |
0.155 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.086 |
0.155 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.959 |
-0.153 |
C10H8 |
Azulene |
rCC |
1.414 |
1.564 |
0.149 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.091 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.709 |
0.144 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.018 |
0.141 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.068 |
-0.138 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.042 |
0.137 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.733 |
0.137 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.733 |
0.137 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.571 |
-0.133 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.090 |
0.133 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.340 |
0.132 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.269 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.269 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.269 |
-0.131 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
C10H8 |
Azulene |
rCC |
1.407 |
1.538 |
0.131 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.441 |
0.124 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.365 |
0.122 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.680 |
0.119 |
C10H8 |
Azulene |
rCC |
1.405 |
1.289 |
-0.115 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.418 |
0.115 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.901 |
0.114 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.431 |
0.113 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.418 |
-0.112 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.477 |
0.112 |
C10H8 |
Azulene |
rCC |
1.398 |
1.286 |
-0.112 |
C6H12O |
hexanal |
rCC |
1.420 |
1.531 |
0.111 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.103 |
-0.110 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.107 |
-0.108 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.106 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.107 |
-0.106 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.343 |
0.105 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.592 |
-0.104 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.998 |
-0.102 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.339 |
0.101 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.429 |
0.101 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.549 |
-0.096 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.176 |
0.096 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.496 |
-0.094 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.125 |
-0.091 |
ClCOClCO |
Oxalyl chloride |
rCO |
1.182 |
1.272 |
0.090 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.611 |
-0.090 |
BC |
boron monocarbide |
rBC |
1.491 |
1.402 |
-0.089 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.992 |
-0.086 |
S8 |
Octasulfur |
rSS |
2.059 |
1.973 |
-0.086 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.162 |
-0.084 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.274 |
0.083 |
C10H8 |
Azulene |
rCC |
1.377 |
1.294 |
-0.083 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.420 |
0.082 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.352 |
0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.680 |
-0.082 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.863 |
0.081 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.677 |
0.079 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.918 |
0.078 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.156 |
0.077 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.289 |
0.077 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.289 |
0.077 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.645 |
-0.077 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.965 |
0.076 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.106 |
-0.074 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.419 |
-0.073 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.213 |
0.073 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.412 |
-0.072 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.674 |
0.071 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.015 |
-0.071 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.070 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.620 |
-0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.476 |
0.065 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.979 |
-0.064 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.487 |
-0.063 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.192 |
0.062 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.948 |
-0.062 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.844 |
0.062 |
ClCOClCO |
Oxalyl chloride |
rCC |
1.534 |
1.472 |
-0.062 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.783 |
0.061 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.452 |
-0.060 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.521 |
-0.059 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.058 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.726 |
0.058 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.730 |
0.057 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.746 |
0.057 |
C2Cl4 |
Tetrachloroethylene |
rCC |
1.354 |
1.411 |
0.057 |
HCO |
Formyl radical |
rCH |
1.080 |
1.135 |
0.055 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.371 |
-0.055 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.562 |
0.055 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.632 |
0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.584 |
0.054 |
AsF3 |
Arsenic trifluoride |
rAsF |
1.706 |
1.760 |
0.054 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.842 |
0.053 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.180 |
0.052 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.840 |
0.052 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.559 |
0.052 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.964 |
0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.648 |
0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.648 |
0.052 |
CF3I |
trifluoroiodomethane |
rCI |
2.144 |
2.195 |
0.051 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.129 |
-0.051 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.264 |
-0.051 |
HCO |
Formyl radical |
rCH |
1.080 |
1.131 |
0.051 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.037 |
-0.051 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
1.724 |
0.051 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.551 |
0.051 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.025 |
0.050 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
1.985 |
0.050 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.965 |
0.050 |
224 molecules.