Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.210 |
3.125 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.420 |
2.333 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.997 |
-0.986 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.192 |
0.889 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.842 |
0.747 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.842 |
0.747 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.838 |
0.743 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.736 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.891 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.735 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.735 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.759 |
0.661 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.446 |
-0.654 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.677 |
0.470 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.094 |
-0.467 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.007 |
-0.453 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.522 |
0.429 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.549 |
0.427 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.559 |
0.404 |
ONNO |
NO dimer |
rNN |
2.236 |
1.854 |
-0.382 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.090 |
-0.360 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.051 |
0.350 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.460 |
0.349 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
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 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.842 |
0.314 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.842 |
0.314 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.838 |
0.310 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.405 |
0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.966 |
-0.249 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.288 |
0.248 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.323 |
0.246 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.136 |
0.238 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.540 |
0.220 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.460 |
-0.208 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.506 |
0.206 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.017 |
-0.203 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.501 |
-0.200 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.501 |
-0.200 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.947 |
0.189 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.063 |
-0.183 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.099 |
0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.225 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.225 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.225 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.225 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.225 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.225 |
-0.175 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
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 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.006 |
0.170 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.528 |
0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.090 |
-0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.087 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.090 |
-0.150 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.079 |
0.148 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.961 |
0.139 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.961 |
0.139 |
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 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.009 |
0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.084 |
0.127 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.927 |
-0.124 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.927 |
-0.124 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.435 |
0.117 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.671 |
-0.115 |
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 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.103 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.207 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.207 |
0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.114 |
-0.101 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.593 |
-0.095 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.631 |
-0.093 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.987 |
-0.090 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.500 |
-0.089 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.657 |
-0.088 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.357 |
0.087 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.339 |
-0.087 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.562 |
-0.087 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.089 |
0.086 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.089 |
0.086 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.602 |
-0.086 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.602 |
-0.086 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.966 |
-0.085 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.162 |
-0.084 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.520 |
0.084 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.208 |
0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.378 |
0.077 |
BC |
boron monocarbide |
rBC |
1.491 |
1.420 |
-0.072 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.776 |
0.071 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.785 |
0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.414 |
-0.070 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.100 |
0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.662 |
0.069 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.517 |
0.069 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.147 |
0.066 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.147 |
0.066 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.066 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.066 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.971 |
0.066 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.014 |
-0.065 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.015 |
-0.064 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.903 |
0.063 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.890 |
-0.060 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.521 |
-0.059 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.258 |
-0.057 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.725 |
0.057 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.124 |
-0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.124 |
-0.056 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.837 |
0.056 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.821 |
0.056 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.836 |
-0.055 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.836 |
-0.055 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.346 |
-0.054 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.183 |
0.053 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.305 |
0.053 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.855 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.788 |
0.052 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.798 |
0.051 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.801 |
0.051 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.412 |
-0.051 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.412 |
-0.051 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.640 |
0.050 |
182 molecules.