Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.425 |
0.350 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.419 |
0.320 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.231 |
3.146 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.435 |
2.348 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.269 |
0.793 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.790 |
0.692 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.513 |
0.213 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.721 |
0.514 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.835 |
0.131 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.306 |
-0.120 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.036 |
0.278 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.568 |
0.248 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.309 |
0.269 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.111 |
-0.129 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.100 |
-0.120 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.548 |
-0.343 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.703 |
0.100 |
24 molecules.