Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.899 |
-1.084 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.425 |
0.350 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.105 |
-0.425 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.043 |
0.221 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.250 |
3.165 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.438 |
2.351 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.276 |
0.800 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.840 |
0.753 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.792 |
0.694 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.517 |
0.447 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.105 |
-0.410 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.720 |
0.513 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.705 |
0.107 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.268 |
0.188 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.696 |
0.102 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.231 |
-0.219 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.878 |
0.113 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.947 |
0.242 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.260 |
-0.166 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.681 |
0.361 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.878 |
0.120 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.952 |
0.112 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.297 |
0.257 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.098 |
-0.142 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.134 |
0.132 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.609 |
0.454 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.490 |
0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.500 |
-0.390 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.703 |
0.100 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.497 |
-0.204 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.435 |
0.134 |
36 molecules.