Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.194 |
3.109 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.411 |
2.324 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.862 |
1.892 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.295 |
1.763 |
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 |
2.053 |
-0.930 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.255 |
0.779 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.826 |
0.739 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.833 |
0.738 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.833 |
0.738 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.886 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.731 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.171 |
0.725 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.837 |
0.720 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.279 |
0.695 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.776 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
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 |
1.743 |
-0.493 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
3.159 |
0.486 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.684 |
0.477 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.091 |
-0.470 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.506 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.519 |
0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.468 |
0.420 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.542 |
0.419 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.521 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.111 |
0.353 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.459 |
0.347 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.419 |
0.344 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.158 |
0.323 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.137 |
0.315 |
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 |
rCC |
1.528 |
1.833 |
0.305 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.833 |
0.305 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.402 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.983 |
0.295 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.112 |
0.290 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.958 |
-0.258 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.288 |
0.248 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.320 |
0.244 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.283 |
0.237 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.355 |
-0.235 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.133 |
0.235 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.546 |
0.229 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.501 |
-0.219 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.535 |
0.215 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.651 |
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 |
1.507 |
0.207 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.051 |
-0.195 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.862 |
-0.190 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.781 |
0.187 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.487 |
0.186 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.516 |
-0.185 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.101 |
0.184 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.835 |
0.179 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.899 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.223 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.223 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.223 |
-0.177 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.827 |
0.177 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.153 |
0.177 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.937 |
-0.175 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.533 |
0.174 |
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 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.006 |
0.170 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.166 |
0.164 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.434 |
-0.156 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.546 |
-0.156 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.752 |
0.155 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.752 |
0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.088 |
-0.152 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.078 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
C10H8 |
Azulene |
rCC |
1.414 |
1.558 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.809 |
0.142 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.068 |
-0.138 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.081 |
-0.135 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.955 |
0.134 |
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 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.575 |
-0.129 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.337 |
0.128 |
C10H8 |
Azulene |
rCC |
1.407 |
1.533 |
0.126 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.297 |
0.125 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.081 |
0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.123 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.439 |
0.122 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.681 |
0.120 |
C10H8 |
Azulene |
rCC |
1.405 |
1.286 |
-0.119 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.735 |
0.119 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.099 |
-0.117 |
C10H8 |
Azulene |
rCC |
1.398 |
1.283 |
-0.115 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.431 |
0.113 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.348 |
0.111 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.346 |
0.108 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.426 |
0.107 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.407 |
0.104 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.144 |
-0.102 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.429 |
0.101 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.977 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.198 |
0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.198 |
0.101 |
KH |
Potassium hydride |
rKH |
2.243 |
2.343 |
0.100 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.005 |
0.099 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.589 |
-0.098 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.493 |
-0.097 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.462 |
0.097 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.550 |
-0.096 |
BC |
boron monocarbide |
rBC |
1.491 |
1.397 |
-0.095 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.301 |
0.090 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.607 |
-0.089 |
C10H8 |
Azulene |
rCC |
1.377 |
1.290 |
-0.087 |
S8 |
Octasulfur |
rSS |
2.059 |
1.974 |
-0.085 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.429 |
-0.083 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.640 |
-0.082 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.705 |
-0.081 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.019 |
-0.081 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.418 |
0.080 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.678 |
0.080 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.622 |
-0.079 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.159 |
0.078 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.269 |
0.078 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.645 |
-0.077 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.418 |
-0.075 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.862 |
0.075 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.343 |
0.073 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.151 |
0.072 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.111 |
-0.069 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.389 |
0.068 |
BN |
boron nitride |
rBN |
1.325 |
1.260 |
-0.065 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.361 |
-0.065 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.947 |
-0.063 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.980 |
-0.063 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.953 |
0.063 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.518 |
-0.062 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.202 |
0.062 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.510 |
0.062 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.119 |
-0.061 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.381 |
-0.061 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.662 |
0.059 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.726 |
0.058 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.493 |
-0.057 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.299 |
0.057 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.185 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.055 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.225 |
0.055 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.302 |
-0.054 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.075 |
0.054 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.665 |
0.054 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.074 |
0.053 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.347 |
-0.053 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.464 |
0.053 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.035 |
-0.053 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.696 |
0.053 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.028 |
-0.053 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.524 |
-0.052 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.812 |
-0.052 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.841 |
0.052 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.067 |
-0.052 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.464 |
-0.051 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.598 |
-0.051 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.195 |
-0.051 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.764 |
0.050 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.040 |
-0.050 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
C4H6 |
Methylenecyclopropane |
rCC |
1.542 |
1.492 |
-0.050 |
236 molecules.