Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.251 |
0.948 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.448 |
0.349 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.042 |
0.219 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.920 |
-0.126 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.617 |
-0.107 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.207 |
3.122 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.433 |
2.346 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.271 |
0.795 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.839 |
0.752 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.784 |
0.686 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.531 |
0.461 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.530 |
0.230 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.642 |
0.435 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.903 |
-0.148 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.235 |
0.154 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.425 |
0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.251 |
-0.199 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.562 |
-0.126 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.421 |
0.321 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.323 |
0.103 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.864 |
-0.187 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
5.948 |
2.190 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.611 |
0.291 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.597 |
-0.148 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.273 |
0.233 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.724 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.574 |
0.114 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.170 |
0.167 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.330 |
0.130 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.541 |
-0.108 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.613 |
0.176 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.947 |
0.792 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.531 |
0.213 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.207 |
-0.193 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.065 |
0.160 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.363 |
-0.528 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.465 |
-0.236 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.447 |
0.145 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.827 |
-0.123 |
45 molecules.