Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.408 |
0.309 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.238 |
3.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.434 |
2.347 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.272 |
0.796 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.841 |
0.754 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.789 |
0.691 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.100 |
-0.415 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.516 |
0.216 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.711 |
0.504 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.258 |
-0.192 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.833 |
0.129 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.318 |
-0.108 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.548 |
0.228 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.936 |
0.178 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.310 |
0.270 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.105 |
-0.135 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.563 |
0.103 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.664 |
0.509 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.239 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.101 |
-0.119 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.709 |
0.106 |
25 molecules.