Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.190 |
3.105 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.408 |
2.321 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.843 |
1.873 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.290 |
1.758 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.417 |
1.300 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.058 |
-0.925 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.252 |
0.776 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.824 |
0.729 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.168 |
0.722 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.830 |
0.713 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.858 |
0.703 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.244 |
0.660 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.755 |
0.657 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
ONNO |
NO dimer |
rNN |
2.236 |
1.744 |
-0.492 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
3.159 |
0.486 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.089 |
-0.472 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.666 |
0.459 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.504 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.466 |
0.418 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.540 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.502 |
0.409 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.491 |
0.361 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.112 |
0.354 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.458 |
0.347 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.417 |
0.342 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.481 |
0.326 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.155 |
0.320 |
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 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.399 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.985 |
0.297 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.824 |
0.296 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.022 |
-0.279 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.955 |
-0.260 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.287 |
0.247 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.320 |
0.244 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.351 |
-0.239 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.500 |
-0.220 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.265 |
0.219 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.113 |
0.215 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.921 |
0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.460 |
-0.208 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.505 |
0.205 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.048 |
-0.198 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.859 |
-0.193 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.895 |
-0.183 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.522 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.221 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.221 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.221 |
-0.179 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.835 |
0.179 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.490 |
-0.178 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.826 |
0.176 |
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 |
1.528 |
0.169 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.004 |
0.168 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.488 |
0.168 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.085 |
0.168 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.950 |
-0.162 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.431 |
-0.159 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.548 |
-0.154 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.076 |
0.145 |
C10H8 |
Azulene |
rCC |
1.414 |
1.557 |
0.142 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.068 |
-0.138 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.078 |
-0.137 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.572 |
-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 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.008 |
0.131 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.725 |
0.129 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.725 |
0.129 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.336 |
0.128 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.086 |
-0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.086 |
-0.126 |
C10H8 |
Azulene |
rCC |
1.407 |
1.532 |
0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.088 |
-0.124 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.080 |
0.123 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.439 |
0.122 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.094 |
-0.121 |
C10H8 |
Azulene |
rCC |
1.405 |
1.285 |
-0.120 |
C10H8 |
Azulene |
rCC |
1.398 |
1.283 |
-0.115 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.674 |
0.113 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.431 |
0.113 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.426 |
0.107 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.344 |
0.106 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.972 |
-0.105 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.582 |
-0.105 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.142 |
-0.104 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.342 |
0.104 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.367 |
0.103 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.406 |
0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.199 |
0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.199 |
0.101 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.428 |
0.100 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.491 |
-0.099 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.598 |
-0.099 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.549 |
-0.096 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.005 |
-0.095 |
BC |
boron monocarbide |
rBC |
1.491 |
1.396 |
-0.095 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.460 |
0.095 |
S8 |
Octasulfur |
rSS |
2.059 |
1.971 |
-0.088 |
C10H8 |
Azulene |
rCC |
1.377 |
1.290 |
-0.088 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.068 |
-0.087 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.426 |
-0.086 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.637 |
-0.085 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.702 |
-0.085 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.418 |
0.080 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.159 |
0.078 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.269 |
0.078 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.417 |
-0.075 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.626 |
-0.075 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.108 |
-0.072 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.388 |
0.068 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.975 |
-0.068 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.067 |
BN |
boron nitride |
rBN |
1.325 |
1.260 |
-0.065 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.947 |
-0.064 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.203 |
0.063 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.380 |
-0.062 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.364 |
-0.062 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.509 |
0.061 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.588 |
-0.061 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.119 |
-0.061 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.848 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.806 |
-0.058 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.342 |
-0.058 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.492 |
-0.058 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.300 |
0.058 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.136 |
0.057 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.654 |
0.056 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.419 |
-0.056 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.301 |
-0.055 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.943 |
0.054 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.065 |
-0.054 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.522 |
-0.054 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.027 |
-0.054 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.462 |
-0.054 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.863 |
-0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.035 |
-0.053 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.183 |
0.053 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.729 |
-0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.841 |
0.052 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.376 |
-0.052 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.195 |
-0.051 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.462 |
0.051 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.940 |
0.050 |
216 molecules.