Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.068 |
-0.915 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.006 |
0.170 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.077 |
0.146 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.010 |
0.133 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.080 |
0.123 |
C6H12O |
hexanal |
rCC |
1.420 |
1.529 |
0.109 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.474 |
0.426 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.428 |
1.311 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.175 |
0.729 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.304 |
1.772 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.838 |
0.721 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.158 |
0.323 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.426 |
0.107 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.413 |
0.109 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.429 |
0.101 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.665 |
0.325 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.092 |
-0.438 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.635 |
-0.169 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.635 |
-0.169 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.431 |
0.113 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.339 |
0.131 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.200 |
3.115 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.255 |
0.779 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.754 |
0.656 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.660 |
0.453 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.860 |
1.890 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.675 |
0.114 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.920 |
0.209 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.835 |
0.179 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.349 |
0.111 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.111 |
-0.339 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.236 |
0.652 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.570 |
-0.135 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.849 |
-0.203 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.525 |
0.205 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.546 |
-0.156 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.290 |
0.250 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.088 |
-0.152 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.725 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.500 |
-0.220 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.439 |
0.122 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.947 |
-0.165 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.430 |
-0.160 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.709 |
0.144 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.093 |
-0.167 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.025 |
0.120 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.533 |
-0.168 |
63 molecules.