Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.061 |
-0.922 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.014 |
0.178 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.086 |
0.155 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.018 |
0.141 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.090 |
0.133 |
C6H12O |
hexanal |
rCC |
1.420 |
1.531 |
0.111 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.476 |
0.428 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.436 |
1.319 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.182 |
0.736 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.309 |
1.777 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.838 |
0.721 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.166 |
0.331 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.418 |
0.115 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.429 |
0.101 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.666 |
0.326 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.634 |
-0.170 |
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 |
1.340 |
0.132 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.229 |
3.144 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.266 |
0.790 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.839 |
0.752 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.512 |
0.212 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.667 |
0.460 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.872 |
1.902 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.680 |
0.119 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.919 |
0.208 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.837 |
0.181 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.343 |
0.105 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.365 |
0.122 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.998 |
-0.102 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.237 |
0.653 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.571 |
-0.133 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.851 |
-0.201 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.533 |
0.213 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.925 |
0.167 |
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 |
2.291 |
0.251 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.091 |
-0.149 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.067 |
0.723 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.505 |
-0.215 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.441 |
0.124 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.959 |
-0.153 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.459 |
-0.131 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.709 |
0.144 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.042 |
0.137 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.521 |
-0.180 |
63 molecules.