Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.785 |
-1.198 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.015 |
0.179 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.077 |
0.146 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.019 |
0.142 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.082 |
0.125 |
CH2BrCl |
Methane, bromochloro- |
rCBr |
1.928 |
1.086 |
-0.842 |
CH2BrCl |
Methane, bromochloro- |
rHC |
1.115 |
1.787 |
0.672 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.086 |
-0.669 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.485 |
0.437 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.454 |
1.337 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.175 |
0.729 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.292 |
1.760 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.844 |
0.727 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.172 |
0.337 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.436 |
0.361 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.461 |
0.158 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.447 |
0.348 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.041 |
0.219 |
NaOH |
sodium hydroxide |
rNaO |
1.950 |
1.846 |
-0.104 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.944 |
-0.102 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.573 |
-0.152 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.203 |
3.118 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.432 |
2.345 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.834 |
0.747 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.782 |
0.684 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.529 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.530 |
0.230 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.633 |
0.426 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.974 |
2.004 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.815 |
-0.111 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.934 |
-0.117 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.732 |
0.135 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.204 |
0.124 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.481 |
0.244 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.429 |
-0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.962 |
-0.115 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.338 |
-0.762 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
1.895 |
-0.324 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.185 |
0.601 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.848 |
-0.204 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.548 |
0.228 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.606 |
-0.152 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.134 |
-0.112 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.610 |
-0.135 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.359 |
-0.104 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.258 |
0.218 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.069 |
-0.171 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.063 |
0.720 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.009 |
-0.451 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.171 |
0.168 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.494 |
-0.155 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.347 |
0.147 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.597 |
0.160 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.528 |
0.210 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.200 |
-0.200 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.073 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.306 |
-0.773 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.178 |
-0.727 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.440 |
-0.450 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.460 |
-0.241 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.447 |
0.146 |
67 molecules.