Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.107 |
-0.423 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.420 |
0.321 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.640 |
0.110 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.253 |
3.168 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.442 |
2.355 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.281 |
0.805 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.850 |
0.763 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.800 |
0.702 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.520 |
0.450 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.107 |
-0.408 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.520 |
0.220 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.738 |
0.531 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.778 |
0.137 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.688 |
0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.264 |
-0.186 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.924 |
0.159 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.932 |
0.228 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.257 |
-0.169 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.607 |
0.287 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.931 |
0.173 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.319 |
0.279 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.119 |
-0.121 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.104 |
0.761 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.764 |
0.121 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.304 |
0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.247 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.109 |
-0.111 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.497 |
-0.393 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.735 |
0.132 |
31 molecules.