Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.110 |
-0.420 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.413 |
0.314 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.260 |
3.175 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.441 |
2.354 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.283 |
0.807 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.855 |
0.768 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.802 |
0.704 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.519 |
0.449 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.110 |
-0.405 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.518 |
0.218 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.739 |
0.533 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.701 |
0.104 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.260 |
-0.190 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.907 |
0.142 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.972 |
0.268 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.243 |
-0.183 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.660 |
0.340 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.873 |
0.115 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.322 |
0.282 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.118 |
-0.122 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.746 |
0.103 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.412 |
0.257 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.243 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.107 |
-0.113 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.501 |
-0.389 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.737 |
0.134 |
28 molecules.