Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.218 |
3.133 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.415 |
2.328 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.841 |
1.871 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.309 |
1.777 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.437 |
1.320 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.064 |
-0.919 |
CH2BrCl |
Methane, bromochloro- |
rCBr |
1.928 |
1.086 |
-0.842 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.260 |
0.784 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.847 |
0.752 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.903 |
0.748 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.842 |
0.747 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.743 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.741 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.741 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.178 |
0.732 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.844 |
0.727 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.781 |
0.683 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.257 |
0.673 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.086 |
-0.669 |
CH2BrCl |
Methane, bromochloro- |
rHC |
1.115 |
1.780 |
0.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.704 |
0.498 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
3.159 |
0.486 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.094 |
-0.467 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.611 |
0.456 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.506 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.481 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.551 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.508 |
0.415 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.460 |
0.349 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.163 |
0.328 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.665 |
0.325 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.847 |
0.319 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.842 |
0.314 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.974 |
0.287 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.316 |
0.269 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.300 |
0.260 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.148 |
0.250 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.468 |
0.248 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.468 |
0.248 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.468 |
0.248 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.322 |
0.245 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.982 |
-0.234 |
ONNO |
NO dimer |
rNN |
2.236 |
2.014 |
-0.222 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.505 |
-0.215 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.919 |
0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.468 |
0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.468 |
0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.468 |
0.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.909 |
0.208 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.506 |
0.206 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.467 |
-0.201 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.946 |
0.188 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.864 |
-0.187 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.284 |
0.187 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.284 |
0.187 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.102 |
0.185 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.065 |
-0.181 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.836 |
0.180 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.536 |
0.177 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.526 |
-0.175 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.771 |
0.174 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.771 |
0.174 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.823 |
0.173 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.009 |
0.173 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.635 |
-0.169 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.635 |
-0.169 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.502 |
-0.166 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.240 |
-0.160 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.544 |
-0.158 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.398 |
0.155 |
C10H8 |
Azulene |
rCC |
1.414 |
1.564 |
0.150 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.081 |
0.150 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.966 |
-0.146 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.097 |
-0.143 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.012 |
0.135 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.571 |
-0.133 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
C10H8 |
Azulene |
rCC |
1.407 |
1.536 |
0.129 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.085 |
0.128 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.441 |
0.124 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.906 |
0.119 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.898 |
0.116 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.898 |
0.116 |
C10H8 |
Azulene |
rCC |
1.405 |
1.289 |
-0.116 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.418 |
0.115 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
C10H8 |
Azulene |
rCC |
1.398 |
1.286 |
-0.112 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.345 |
0.108 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.342 |
0.104 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.429 |
0.101 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.116 |
-0.100 |
CH3COCH3 |
Acetone |
rCO |
1.214 |
1.313 |
0.099 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.597 |
-0.099 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.253 |
0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.176 |
0.097 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.175 |
0.096 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.984 |
0.095 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.496 |
-0.094 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.982 |
0.093 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.931 |
0.091 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.687 |
0.089 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.217 |
0.089 |
BC |
boron monocarbide |
rBC |
1.491 |
1.402 |
-0.089 |
S8 |
Octasulfur |
rSS |
2.059 |
1.973 |
-0.086 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.130 |
-0.086 |
C10H8 |
Azulene |
rCC |
1.377 |
1.294 |
-0.084 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.273 |
0.082 |
C3H3N3 |
1,3,5-Triazine |
rCN |
1.338 |
1.420 |
0.082 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.611 |
0.081 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.997 |
-0.080 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.610 |
0.080 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.997 |
-0.080 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.167 |
-0.079 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.159 |
0.078 |
C2H |
Ethynyl radical |
rCC |
1.217 |
1.293 |
0.076 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.647 |
-0.075 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.605 |
0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.771 |
0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.771 |
0.075 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.614 |
-0.074 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.787 |
0.073 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.419 |
-0.073 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.284 |
0.072 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.284 |
0.072 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.744 |
0.071 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.311 |
0.069 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.388 |
0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.468 |
0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.468 |
0.068 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.468 |
0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.734 |
0.066 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.039 |
0.064 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.475 |
0.064 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.707 |
0.064 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.038 |
0.063 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.517 |
-0.063 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.982 |
-0.061 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.976 |
0.061 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.783 |
0.061 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.458 |
0.060 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.839 |
0.060 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.118 |
0.059 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.354 |
0.059 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.267 |
0.058 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.188 |
0.058 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.411 |
0.058 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
1.731 |
0.058 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.368 |
-0.058 |
C2Cl4 |
Tetrachloroethylene |
rCC |
1.354 |
1.412 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.311 |
0.058 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.564 |
0.057 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.587 |
0.057 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.809 |
0.056 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.629 |
0.055 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.522 |
0.055 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.275 |
0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.834 |
0.053 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.003 |
0.053 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.554 |
0.053 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.742 |
0.053 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.727 |
0.053 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.560 |
0.053 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.347 |
-0.053 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.649 |
0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.649 |
0.052 |
HCCl |
Chloromethylene |
rCH |
1.119 |
1.066 |
-0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.036 |
-0.052 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.839 |
0.051 |
HCO |
Formyl radical |
rCH |
1.080 |
1.131 |
0.051 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.747 |
0.051 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.747 |
0.051 |
HCO |
Formyl radical |
rCH |
1.080 |
1.130 |
0.050 |
209 molecules.