Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.424 |
0.349 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.202 |
0.899 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.239 |
3.154 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.432 |
2.345 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.272 |
0.796 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.840 |
0.753 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.766 |
0.668 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.516 |
0.446 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.102 |
-0.413 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.513 |
0.213 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.711 |
0.505 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.757 |
0.116 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.744 |
0.146 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.179 |
0.103 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.792 |
0.103 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.702 |
0.105 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.242 |
0.162 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.378 |
0.108 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.638 |
-0.462 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.941 |
0.176 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.996 |
0.292 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.235 |
-0.191 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.668 |
0.348 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.997 |
0.239 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.983 |
0.143 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.290 |
0.250 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.092 |
-0.148 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.107 |
0.764 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.614 |
0.459 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.087 |
-0.133 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.500 |
-0.390 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.742 |
0.139 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.492 |
-0.209 |
38 molecules.