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 |
1.093 |
-0.437 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.214 |
3.129 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.424 |
2.337 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.756 |
0.658 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.512 |
0.212 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.684 |
0.478 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.252 |
-0.198 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.839 |
0.134 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.311 |
-0.115 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.340 |
0.582 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.548 |
0.228 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.273 |
0.233 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.079 |
-0.161 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.680 |
0.525 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.709 |
0.106 |
24 molecules.