Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.413 |
0.314 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.217 |
3.132 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.426 |
2.339 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.511 |
0.441 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.696 |
0.489 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.881 |
0.116 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.887 |
0.183 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.274 |
-0.151 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.079 |
0.321 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.613 |
0.293 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.277 |
0.237 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.307 |
0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.076 |
-0.144 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.555 |
-0.335 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.707 |
0.104 |
26 molecules.