Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.099 |
-0.431 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.417 |
0.318 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.233 |
3.148 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.435 |
2.348 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.271 |
0.795 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.517 |
0.447 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.097 |
-0.418 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.520 |
0.220 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.713 |
0.506 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.266 |
-0.184 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.132 |
0.374 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.514 |
0.194 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.310 |
0.270 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.110 |
-0.130 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.757 |
0.114 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.651 |
0.496 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.245 |
-0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.104 |
-0.116 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.710 |
0.107 |
23 molecules.