Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.213 |
3.128 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.421 |
2.334 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.861 |
1.891 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.301 |
1.769 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.423 |
1.306 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.048 |
-0.935 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.262 |
0.786 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.178 |
0.732 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.884 |
0.729 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.727 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.837 |
0.720 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.249 |
0.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.763 |
0.665 |
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 |
1.727 |
-0.509 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
3.159 |
0.486 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.679 |
0.473 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.094 |
-0.467 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.520 |
0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.545 |
0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.468 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.510 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.536 |
0.381 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.083 |
-0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.083 |
-0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.083 |
-0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.083 |
-0.367 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.464 |
0.353 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.164 |
0.329 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.086 |
-0.314 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.086 |
-0.314 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.086 |
-0.314 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.401 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.981 |
0.293 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.050 |
0.292 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.959 |
-0.257 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.567 |
0.247 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.287 |
0.247 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.316 |
0.240 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.128 |
0.230 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.362 |
-0.228 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.231 |
-0.219 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.231 |
-0.219 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.231 |
-0.219 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.231 |
-0.219 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.501 |
-0.219 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.922 |
0.211 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.506 |
0.206 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.848 |
-0.204 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.047 |
-0.199 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.243 |
0.196 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.015 |
0.193 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.008 |
0.186 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.516 |
-0.186 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.897 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.834 |
0.178 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.826 |
0.176 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.492 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.086 |
-0.174 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.086 |
-0.174 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.086 |
-0.174 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.090 |
0.173 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.009 |
0.173 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.526 |
0.167 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.083 |
-0.167 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.083 |
-0.167 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.083 |
-0.167 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.083 |
-0.167 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.083 |
-0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.083 |
-0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.083 |
-0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.083 |
-0.157 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.547 |
-0.155 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.439 |
-0.151 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.081 |
0.150 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
C10H8 |
Azulene |
rCC |
1.414 |
1.561 |
0.146 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.966 |
-0.146 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.460 |
0.142 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
BH3NH3 |
borane ammonia |
rBH |
1.206 |
1.069 |
-0.137 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.733 |
0.136 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.733 |
0.136 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.012 |
0.135 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.086 |
-0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.086 |
-0.134 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.086 |
-0.134 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.083 |
-0.133 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.088 |
-0.132 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.575 |
-0.129 |
C10H8 |
Azulene |
rCC |
1.407 |
1.536 |
0.129 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.337 |
0.128 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.084 |
0.127 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.439 |
0.122 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.231 |
0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.231 |
0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.231 |
0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.231 |
0.121 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.095 |
-0.120 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.094 |
-0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.094 |
-0.118 |
C10H8 |
Azulene |
rCC |
1.405 |
1.288 |
-0.117 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.552 |
0.116 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.674 |
0.113 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.430 |
0.112 |
C10H8 |
Azulene |
rCC |
1.398 |
1.286 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.208 |
0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.208 |
0.110 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.990 |
-0.110 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.112 |
0.109 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.345 |
0.107 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.409 |
0.106 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.407 |
0.106 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.342 |
0.105 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.143 |
-0.104 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.974 |
-0.103 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.006 |
0.101 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.428 |
0.100 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.548 |
-0.097 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.460 |
0.095 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.687 |
0.093 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.499 |
-0.091 |
BC |
boron monocarbide |
rBC |
1.491 |
1.403 |
-0.088 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.608 |
-0.088 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.698 |
-0.088 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.601 |
-0.087 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.425 |
-0.087 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.062 |
0.086 |
S8 |
Octasulfur |
rSS |
2.059 |
1.973 |
-0.086 |
C10H8 |
Azulene |
rCC |
1.377 |
1.293 |
-0.084 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.638 |
-0.084 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.419 |
0.081 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.621 |
-0.080 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.270 |
0.079 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.079 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.159 |
0.078 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.141 |
0.076 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.649 |
-0.076 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.419 |
-0.073 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.108 |
-0.072 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.340 |
0.070 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.737 |
0.070 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.390 |
0.069 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.714 |
-0.068 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.677 |
-0.068 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.735 |
0.067 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.583 |
-0.066 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.066 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.066 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.205 |
0.065 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.978 |
-0.065 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.663 |
0.065 |
BH3NH3 |
borane ammonia |
rNH |
1.010 |
0.947 |
-0.063 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.364 |
-0.062 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.802 |
-0.062 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.950 |
0.060 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.383 |
-0.059 |
BN |
boron nitride |
rBN |
1.325 |
1.266 |
-0.059 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.732 |
0.059 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.185 |
0.057 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.187 |
0.057 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.523 |
-0.057 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.771 |
0.057 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.946 |
0.057 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.456 |
-0.056 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.076 |
0.056 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.345 |
-0.055 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.075 |
0.054 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.421 |
-0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.465 |
0.054 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.132 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.536 |
-0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.841 |
0.052 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.029 |
-0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.036 |
-0.052 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.103 |
-0.052 |
CF3CN |
Acetonitrile, trifluoro- |
rCN |
1.154 |
1.205 |
0.051 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.662 |
0.051 |
C4H6 |
Methylenecyclopropane |
rCC |
1.542 |
1.492 |
-0.050 |
229 molecules.