Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.217 |
3.132 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.415 |
2.328 |
HClO4 |
perchloric acid |
rOH |
0.980 |
3.195 |
2.215 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.292 |
1.760 |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.723 |
1.303 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.417 |
1.300 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.641 |
1.101 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.937 |
-1.046 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.175 |
0.872 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.255 |
0.779 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.730 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.173 |
0.727 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.878 |
0.723 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.838 |
0.721 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.176 |
0.592 |
ONNO |
NO dimer |
rNN |
2.236 |
1.678 |
-0.558 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.569 |
-0.531 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.517 |
0.517 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.678 |
0.471 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.093 |
-0.468 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.008 |
-0.452 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.008 |
-0.452 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.503 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.471 |
0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.093 |
-0.422 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.540 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.531 |
0.376 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.093 |
-0.357 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.093 |
-0.357 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.093 |
-0.357 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.093 |
-0.357 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.467 |
0.356 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.424 |
0.349 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.052 |
-0.348 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.159 |
0.324 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.089 |
-0.311 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.089 |
-0.311 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.089 |
-0.311 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.767 |
0.307 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.402 |
0.303 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.400 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.966 |
0.293 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.962 |
-0.254 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.999 |
0.241 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.314 |
0.237 |
CH3CHSHCH3 |
2-Propanethiol |
rSH |
1.345 |
1.113 |
-0.232 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.272 |
0.232 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.128 |
0.230 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.363 |
-0.227 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.224 |
-0.226 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.224 |
-0.226 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.224 |
-0.226 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.224 |
-0.226 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.545 |
0.225 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.422 |
-0.219 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.500 |
-0.218 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.629 |
0.215 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.126 |
-0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.906 |
0.205 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.025 |
0.203 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.501 |
0.201 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.389 |
-0.200 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.502 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.500 |
0.181 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.492 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.089 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.089 |
-0.171 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.089 |
-0.171 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.076 |
-0.170 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.081 |
0.164 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.077 |
-0.163 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.480 |
0.162 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.490 |
-0.159 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.516 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.093 |
-0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.093 |
-0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.093 |
-0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.093 |
-0.157 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.666 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.093 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.093 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.093 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.093 |
-0.147 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.076 |
-0.143 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.728 |
-0.136 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.916 |
-0.135 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.948 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.089 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.089 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.089 |
-0.131 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.949 |
-0.130 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.086 |
-0.129 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.968 |
-0.127 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.719 |
0.122 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.719 |
0.122 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.120 |
0.118 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.120 |
0.118 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.551 |
0.114 |
CH3CHSHCH3 |
2-Propanethiol |
rCS |
1.849 |
1.735 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.224 |
0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.224 |
0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.224 |
0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.224 |
0.114 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.107 |
-0.109 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.782 |
-0.108 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.782 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.108 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
1.619 |
0.106 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.187 |
0.106 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.187 |
0.106 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.680 |
-0.106 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.405 |
0.104 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.325 |
0.102 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.976 |
-0.102 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.685 |
-0.097 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.318 |
-0.096 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.151 |
-0.095 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.686 |
0.093 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.595 |
-0.092 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.813 |
-0.092 |
C2F4 |
Tetrafluoroethylene |
rCC |
1.311 |
1.400 |
0.089 |
C6H8 |
Bicyclo[2.1.1]hex-2-ene |
rCC |
1.544 |
1.455 |
-0.089 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.062 |
0.086 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.322 |
0.085 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.195 |
0.084 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.472 |
1.396 |
-0.076 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.437 |
-0.075 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.203 |
0.075 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.437 |
-0.075 |
C4H5NO |
3-Methylisoxazole |
rNO |
1.403 |
1.330 |
-0.073 |
C4H5NO |
Isoxazole, 5-methyl- |
rNO |
1.403 |
1.330 |
-0.073 |
BC |
boron monocarbide |
rBC |
1.491 |
1.419 |
-0.072 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.413 |
-0.071 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.520 |
-0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.520 |
-0.070 |
C4H5N |
(E)-2-Butenenitrile |
rCC |
1.432 |
1.362 |
-0.070 |
C3H7SH |
1-Propanethiol |
rCS |
1.820 |
1.751 |
-0.069 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
rCC |
1.498 |
1.567 |
0.069 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.513 |
0.065 |
C3H4N2 |
1H-Pyrazole |
rNN |
1.351 |
1.287 |
-0.064 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.031 |
0.064 |
C4H5NO |
Isoxazole, 5-methyl- |
rCC |
1.427 |
1.364 |
-0.063 |
C6H5F |
Fluorobenzene |
rCF |
1.354 |
1.291 |
-0.063 |
BN |
boron nitride |
rBN |
1.325 |
1.263 |
-0.062 |
BN |
boron nitride |
rBN |
1.325 |
1.263 |
-0.062 |
C4H5NO |
3-Methylisoxazole |
rCC |
1.427 |
1.365 |
-0.062 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.253 |
-0.062 |
CHOCHCHCH3 |
2-Butenal |
rCO |
1.219 |
1.281 |
0.062 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.093 |
-0.062 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.304 |
0.062 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.520 |
-0.060 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.407 |
-0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.650 |
0.060 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.686 |
-0.059 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.725 |
0.057 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.124 |
-0.056 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.124 |
-0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.387 |
-0.055 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.371 |
-0.054 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.984 |
0.053 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.767 |
0.053 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
rCO |
1.405 |
1.352 |
-0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.183 |
0.053 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.455 |
-0.052 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.509 |
-0.051 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.838 |
-0.051 |
CH3CHSHCH3 |
2-Propanethiol |
rCH |
1.091 |
1.040 |
-0.051 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.020 |
-0.050 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.565 |
0.050 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.306 |
-0.050 |
B2Cl4 |
Diboron tetrachloride |
rBCl |
1.750 |
1.700 |
-0.050 |
217 molecules.