Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.969 |
-1.014 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.092 |
-0.438 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.411 |
0.312 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.199 |
3.114 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.256 |
0.780 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.754 |
0.656 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.683 |
0.477 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.681 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.263 |
-0.187 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.708 |
-0.392 |
P2+ |
phosphorus diatomic cation |
rPP |
1.986 |
1.882 |
-0.104 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.541 |
0.221 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.294 |
0.254 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.093 |
-0.147 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.733 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.092 |
-0.128 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.521 |
-0.181 |
26 molecules.