Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.977 |
-1.006 |
C6H12O |
hexanal |
rCC |
1.420 |
1.524 |
0.104 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.468 |
0.420 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.414 |
1.297 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.166 |
0.720 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.280 |
1.748 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.828 |
0.711 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.154 |
0.319 |
C3H4N2 |
1H-Pyrazole |
rNN |
1.351 |
4.304 |
2.953 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.332 |
4.020 |
2.688 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.360 |
3.248 |
1.888 |
C3H4N2 |
1H-Pyrazole |
rNH |
1.002 |
2.746 |
1.744 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.417 |
3.160 |
1.743 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.083 |
2.120 |
1.037 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.374 |
2.261 |
0.887 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.080 |
1.409 |
0.329 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.082 |
1.336 |
0.254 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.405 |
0.102 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.400 |
0.301 |
C6H8 |
1,3-Cyclohexadiene |
rCC |
1.349 |
1.466 |
0.117 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.837 |
0.112 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.197 |
3.112 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.403 |
2.316 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.248 |
0.772 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.755 |
0.657 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.501 |
0.431 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.501 |
0.201 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.650 |
0.444 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.810 |
1.840 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.739 |
-0.125 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.386 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.969 |
-0.109 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.394 |
0.174 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.165 |
0.581 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.941 |
-0.111 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.062 |
0.304 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.456 |
0.136 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.143 |
-0.104 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.581 |
-0.107 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.260 |
0.220 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.069 |
-0.171 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.052 |
0.708 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.006 |
-0.454 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.512 |
-0.137 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.036 |
-0.119 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.085 |
-0.175 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.947 |
-0.132 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.502 |
-0.199 |
ONNO |
NO dimer |
rNN |
2.236 |
1.832 |
-0.404 |
56 molecules.