Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.208 |
0.905 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.104 |
-0.426 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.419 |
0.320 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.060 |
0.238 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.249 |
3.164 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.437 |
2.350 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.276 |
0.800 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.844 |
0.757 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.793 |
0.695 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.518 |
0.448 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.103 |
-0.412 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.517 |
0.217 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.716 |
0.510 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.755 |
0.114 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.737 |
0.139 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.716 |
0.123 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.393 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.216 |
-0.234 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.110 |
0.134 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.922 |
0.157 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.936 |
0.232 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.266 |
-0.160 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.672 |
0.352 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.998 |
0.240 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.941 |
0.101 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.095 |
0.128 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.296 |
0.256 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.098 |
-0.142 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.099 |
0.756 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.132 |
0.129 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.576 |
0.139 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.473 |
0.318 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.493 |
0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.235 |
-0.165 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.499 |
-0.392 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.724 |
0.121 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.496 |
-0.205 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.453 |
0.152 |
41 molecules.