Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3CH2OH |
Ethanol |
rOH |
0.971 |
3.340 |
2.369 |
CH3CH2NH2 |
Ethylamine |
rNH |
1.052 |
2.693 |
1.641 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.084 |
3.367 |
2.283 |
C2H5N |
Aziridine |
rCH |
1.084 |
2.238 |
1.154 |
C2H5N |
Aziridine |
rCH |
1.083 |
2.220 |
1.137 |
C2H5N |
Aziridine |
rCC |
1.481 |
2.058 |
0.577 |
C2H5N |
Aziridine |
rNH |
1.016 |
1.481 |
0.465 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.099 |
-0.431 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.419 |
0.320 |
HCO |
Formyl radical |
rCH |
1.080 |
1.195 |
0.115 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.693 |
0.486 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.858 |
1.888 |
KH |
Potassium hydride |
rKH |
2.243 |
2.347 |
0.105 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.863 |
-0.188 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
2.603 |
1.663 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.076 |
0.100 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.594 |
-0.506 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.944 |
-0.108 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.195 |
0.437 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.526 |
0.206 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.590 |
-0.155 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.329 |
-0.134 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.272 |
0.232 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.084 |
-0.156 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.742 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.611 |
0.151 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.154 |
0.152 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.235 |
-0.414 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.580 |
0.380 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.569 |
0.132 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.273 |
0.118 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.533 |
0.215 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.114 |
-0.106 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.110 |
0.205 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.760 |
0.870 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.493 |
-0.208 |
39 molecules.