Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.951 |
-1.032 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.010 |
0.174 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.082 |
0.151 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.014 |
0.137 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.086 |
0.129 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.481 |
0.433 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.441 |
1.324 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.180 |
0.734 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.314 |
1.782 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.859 |
0.742 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.163 |
0.328 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.423 |
0.348 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.418 |
0.115 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.418 |
0.319 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.139 |
0.317 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.330 |
0.119 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.221 |
3.136 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.417 |
2.330 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.263 |
0.787 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.832 |
0.745 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.763 |
0.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.096 |
-0.419 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.727 |
0.521 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.776 |
0.135 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.754 |
0.156 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.839 |
1.869 |
KH |
Potassium hydride |
rKH |
2.243 |
2.369 |
0.126 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.182 |
0.106 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.766 |
0.150 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.803 |
0.206 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.803 |
0.106 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.186 |
0.105 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.833 |
0.240 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.170 |
0.113 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.911 |
0.129 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.978 |
0.114 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.403 |
0.161 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.156 |
0.180 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
2.052 |
0.287 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.205 |
0.105 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.362 |
0.778 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.979 |
0.275 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.241 |
-0.185 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.999 |
0.110 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.955 |
0.197 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.982 |
0.142 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.140 |
0.110 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.172 |
0.205 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.307 |
0.267 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.101 |
-0.139 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.110 |
0.766 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.461 |
0.350 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.780 |
0.107 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.038 |
-0.422 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.210 |
0.207 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
2.299 |
0.100 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.675 |
0.239 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.750 |
0.107 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.479 |
0.324 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.590 |
0.272 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.247 |
-0.153 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.205 |
0.127 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.786 |
-0.105 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.195 |
0.124 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.547 |
0.245 |
69 molecules.