Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.423 |
0.348 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.101 |
-0.429 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.422 |
0.323 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.251 |
3.166 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.439 |
2.352 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.275 |
0.799 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.845 |
0.758 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.791 |
0.693 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.522 |
0.452 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.098 |
-0.417 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.526 |
0.226 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.707 |
0.500 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.507 |
0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.244 |
-0.206 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.274 |
0.174 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.910 |
0.152 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.468 |
0.148 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.304 |
0.264 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.110 |
-0.130 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.095 |
0.751 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
3.867 |
1.407 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.772 |
0.123 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.781 |
0.138 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.717 |
0.562 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.232 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.189 |
0.110 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.959 |
-0.932 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.714 |
0.111 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.496 |
-0.205 |
31 molecules.