Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.419 |
0.344 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.400 |
0.301 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.016 |
0.194 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.214 |
3.129 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.416 |
2.329 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.257 |
0.781 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.759 |
0.661 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.504 |
0.434 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.500 |
0.200 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.681 |
0.475 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.208 |
0.128 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.402 |
0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.217 |
-0.233 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.578 |
-0.522 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.078 |
0.320 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.593 |
0.273 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.277 |
0.237 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.072 |
0.728 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.115 |
0.112 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.543 |
-0.106 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.555 |
0.118 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.468 |
0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.026 |
0.121 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.592 |
-0.299 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.484 |
-0.217 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.406 |
0.104 |
33 molecules.