Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.959 |
-1.024 |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.737 |
1.317 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.656 |
1.116 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.519 |
0.519 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.968 |
-0.127 |
CH3CHSHCH3 |
2-Propanethiol |
rSH |
1.345 |
1.113 |
-0.232 |
CH3CHSHCH3 |
2-Propanethiol |
rCS |
1.849 |
1.736 |
-0.113 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.476 |
0.428 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.426 |
1.309 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.175 |
0.729 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.125 |
-0.211 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.191 |
0.888 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.052 |
-0.348 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.667 |
-0.152 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.411 |
0.312 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.048 |
0.226 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.606 |
-0.119 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.220 |
3.135 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.426 |
2.339 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.510 |
0.440 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.093 |
-0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.693 |
0.486 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.335 |
0.112 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
1.626 |
0.113 |
HClO4 |
perchloric acid |
rOH |
0.980 |
3.207 |
2.227 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.646 |
0.232 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.431 |
-0.210 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.677 |
0.116 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.700 |
0.106 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.235 |
-0.215 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.023 |
-0.197 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.926 |
-0.125 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.150 |
0.392 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.566 |
0.246 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.280 |
0.240 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.085 |
-0.155 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.123 |
0.121 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.483 |
-0.166 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.564 |
0.127 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.690 |
0.535 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.499 |
0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.084 |
-0.136 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.205 |
0.315 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.908 |
0.207 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.416 |
0.115 |
53 molecules.