Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.416 |
0.341 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.174 |
0.871 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.222 |
3.137 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.420 |
2.333 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.260 |
0.784 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.514 |
0.214 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.671 |
0.464 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.711 |
0.113 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.498 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.209 |
-0.241 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.818 |
-0.282 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.945 |
-0.106 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.337 |
0.579 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.485 |
0.165 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.952 |
0.112 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.252 |
0.212 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.068 |
-0.172 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.917 |
0.457 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.375 |
-0.274 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.192 |
-0.208 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.047 |
-0.173 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.314 |
0.424 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.707 |
0.104 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.465 |
-0.236 |
32 molecules.