Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.911 |
-1.072 |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.724 |
1.304 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.665 |
1.125 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.514 |
0.514 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.970 |
-0.125 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.468 |
0.420 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.417 |
1.300 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.175 |
0.729 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.419 |
0.344 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.173 |
0.870 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.399 |
0.300 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.018 |
0.196 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.218 |
3.133 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.415 |
2.328 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.258 |
0.782 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.826 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.504 |
0.434 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.096 |
-0.419 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.500 |
0.200 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.680 |
0.474 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.209 |
0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.216 |
-0.234 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.023 |
-0.196 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.920 |
-0.131 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.587 |
0.267 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.929 |
0.171 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.276 |
0.236 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.118 |
0.115 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.541 |
-0.108 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.554 |
0.117 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.469 |
0.151 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.013 |
0.108 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.577 |
-0.314 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.408 |
0.106 |
40 molecules.