Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.418 |
0.343 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.172 |
0.869 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.399 |
0.300 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.205 |
3.120 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.411 |
2.324 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.826 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.755 |
0.657 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.504 |
0.434 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.503 |
0.203 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.675 |
0.468 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.393 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.232 |
-0.218 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.587 |
-0.101 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.764 |
-0.336 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.309 |
-0.117 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.446 |
0.688 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.570 |
0.250 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.269 |
0.229 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.076 |
-0.164 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.736 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.861 |
0.212 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.210 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.072 |
-0.148 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.025 |
0.120 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.597 |
-0.294 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.479 |
-0.222 |
30 molecules.