Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.937 |
-1.046 |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.723 |
1.303 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.641 |
1.101 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.517 |
0.517 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.968 |
-0.127 |
CH3CHSHCH3 |
2-Propanethiol |
rSH |
1.345 |
1.113 |
-0.232 |
CH3CHSHCH3 |
2-Propanethiol |
rCS |
1.849 |
1.735 |
-0.114 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.471 |
0.423 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.417 |
1.300 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.173 |
0.727 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.126 |
-0.210 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.500 |
0.181 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.500 |
-0.218 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.424 |
0.349 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.175 |
0.872 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.052 |
-0.348 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.666 |
-0.153 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.402 |
0.303 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.025 |
0.203 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.217 |
3.132 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.415 |
2.328 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.255 |
0.779 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.503 |
0.433 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.093 |
-0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.501 |
0.201 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.678 |
0.471 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.325 |
0.102 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
1.619 |
0.106 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.187 |
0.106 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.728 |
-0.136 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.389 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.224 |
-0.226 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.569 |
-0.531 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.076 |
-0.143 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.176 |
0.592 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.916 |
-0.135 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.999 |
0.241 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.545 |
0.225 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.272 |
0.232 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.077 |
-0.163 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.730 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.767 |
0.307 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.120 |
0.118 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.490 |
-0.159 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.551 |
0.114 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.480 |
0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.213 |
-0.187 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.089 |
-0.131 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.949 |
-0.130 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.782 |
-0.108 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.502 |
-0.199 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.405 |
0.104 |
56 molecules.