Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.209 |
3.124 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.860 |
1.890 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.291 |
1.759 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.421 |
1.304 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.072 |
-0.911 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.259 |
0.783 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.891 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.819 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.825 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.728 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.166 |
0.720 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.835 |
0.718 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.259 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.759 |
0.661 |
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 |
3.159 |
0.486 |
ONNO |
NO dimer |
rNN |
2.236 |
1.753 |
-0.483 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.088 |
-0.473 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.674 |
0.467 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.615 |
0.460 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
Fe(CO)5 |
Iron pentacarbonyl |
rCFe |
1.824 |
2.253 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.468 |
0.420 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.539 |
0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.081 |
-0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.499 |
0.369 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.188 |
0.366 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.471 |
0.360 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.068 |
-0.332 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.068 |
-0.332 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.068 |
-0.332 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.158 |
0.323 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.068 |
0.310 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.825 |
0.297 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.527 |
-0.277 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.529 |
-0.275 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.828 |
-0.249 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.136 |
0.238 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.267 |
0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.223 |
-0.227 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.301 |
0.224 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.375 |
-0.215 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.513 |
0.213 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.923 |
0.212 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.518 |
0.200 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.068 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.068 |
-0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.068 |
-0.192 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.510 |
0.190 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.862 |
-0.190 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.057 |
-0.189 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.514 |
-0.187 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.888 |
0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.099 |
0.182 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.834 |
0.178 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.075 |
0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.081 |
-0.169 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.004 |
0.168 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.079 |
-0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.081 |
-0.159 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.752 |
0.156 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.752 |
0.156 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.068 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.068 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.068 |
-0.152 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.550 |
-0.152 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.443 |
-0.147 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.076 |
0.145 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.379 |
0.141 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.068 |
-0.138 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.730 |
0.137 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.007 |
0.130 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.430 |
0.129 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.337 |
0.129 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.578 |
-0.127 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.362 |
0.124 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.080 |
0.123 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.559 |
0.122 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.680 |
0.117 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.675 |
0.114 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.987 |
-0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.223 |
0.113 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.430 |
0.112 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.414 |
0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.107 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.676 |
-0.106 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.108 |
0.106 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.429 |
0.101 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.462 |
0.097 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.550 |
-0.095 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.071 |
0.095 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.128 |
-0.092 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.596 |
-0.091 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.980 |
0.091 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.499 |
-0.091 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.635 |
-0.087 |
S8 |
Octasulfur |
rSS |
2.059 |
1.973 |
-0.086 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.426 |
-0.086 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.162 |
-0.084 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.571 |
-0.084 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.751 |
0.084 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.704 |
-0.082 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.161 |
0.082 |
BC |
boron monocarbide |
rBC |
1.491 |
1.410 |
-0.081 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.418 |
0.080 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.270 |
0.079 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.406 |
-0.078 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.573 |
-0.076 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.691 |
0.075 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.647 |
-0.075 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.344 |
0.074 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.745 |
0.072 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.071 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.071 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.423 |
-0.069 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.246 |
-0.069 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.389 |
0.068 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.389 |
0.068 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.279 |
0.068 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.796 |
-0.068 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.332 |
-0.068 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.977 |
-0.066 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.954 |
0.064 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.947 |
-0.063 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.518 |
-0.062 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.679 |
0.061 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.528 |
-0.061 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.671 |
0.060 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.658 |
0.060 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.341 |
0.060 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.685 |
-0.060 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.368 |
-0.058 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.801 |
0.058 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.384 |
-0.058 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.197 |
0.057 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.057 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.222 |
0.056 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.056 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.877 |
0.056 |
KH |
Potassium hydride |
rKH |
2.243 |
2.297 |
0.054 |
KH |
Potassium hydride |
rKH |
2.243 |
2.297 |
0.054 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.126 |
-0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.027 |
-0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.035 |
-0.053 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.464 |
0.053 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.696 |
0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.841 |
0.052 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.188 |
0.052 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.129 |
-0.051 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
BO2 |
Boron dioxide |
rBO |
1.265 |
1.214 |
-0.051 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.499 |
-0.051 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.769 |
0.051 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.128 |
0.051 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.525 |
-0.051 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.720 |
0.050 |
216 molecules.