Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.085 |
-0.898 |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.746 |
1.326 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.659 |
1.119 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.515 |
0.515 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.943 |
-0.152 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
0.992 |
0.156 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.068 |
0.137 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
0.996 |
0.119 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.072 |
0.115 |
CH3CHSHCH3 |
2-Propanethiol |
rSH |
1.345 |
1.113 |
-0.232 |
CH3CHSHCH3 |
2-Propanethiol |
rCS |
1.849 |
1.741 |
-0.108 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.464 |
0.416 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.407 |
1.290 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.167 |
0.721 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.123 |
-0.213 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.157 |
0.854 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.050 |
-0.350 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.669 |
-0.150 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.296 |
-0.118 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.086 |
-0.444 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.391 |
0.292 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.176 |
0.353 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.172 |
3.087 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.405 |
2.318 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.243 |
0.767 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.808 |
0.721 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.764 |
0.666 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.750 |
0.652 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.083 |
-0.432 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.495 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.496 |
0.196 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.656 |
0.449 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
1.620 |
0.107 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.831 |
0.165 |
KH |
Potassium hydride |
rKH |
2.243 |
2.386 |
0.144 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.992 |
0.171 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.189 |
0.137 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.218 |
-0.104 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.297 |
0.126 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.395 |
-0.117 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.396 |
-0.111 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.753 |
0.137 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.348 |
-0.119 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.801 |
0.207 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.604 |
-0.178 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.611 |
-0.253 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.511 |
0.241 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.341 |
0.103 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.759 |
0.169 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.702 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.313 |
-0.137 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.127 |
0.151 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.469 |
0.369 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.435 |
0.216 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.002 |
0.113 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.763 |
1.005 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.475 |
0.155 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.146 |
-0.100 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.567 |
0.104 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.553 |
-0.134 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.119 |
0.152 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.290 |
0.250 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.087 |
-0.153 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.779 |
0.106 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.980 |
2.520 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.172 |
0.170 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
3.462 |
1.813 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.649 |
0.212 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
1.998 |
-0.157 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.579 |
0.261 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.273 |
-0.127 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.113 |
-0.107 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.213 |
0.134 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.187 |
0.282 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
7.522 |
3.631 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.480 |
0.179 |
78 molecules.