Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.909 |
-1.074 |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.728 |
1.308 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.648 |
1.108 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.515 |
0.515 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.966 |
-0.129 |
CH3CHSHCH3 |
2-Propanethiol |
rSH |
1.345 |
1.113 |
-0.232 |
CH3CHSHCH3 |
2-Propanethiol |
rCS |
1.849 |
1.734 |
-0.115 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.468 |
0.420 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.417 |
1.300 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.175 |
0.729 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.126 |
-0.210 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.419 |
0.344 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.172 |
0.869 |
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 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.400 |
0.301 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.020 |
0.198 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.217 |
3.132 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.257 |
0.781 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.826 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.503 |
0.433 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.096 |
-0.419 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.499 |
0.199 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.682 |
0.475 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.327 |
0.104 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
1.621 |
0.108 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.209 |
0.128 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.394 |
0.124 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.520 |
-0.580 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.022 |
-0.198 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.592 |
0.272 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.917 |
0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.278 |
0.238 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.083 |
-0.157 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.728 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.118 |
0.116 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.547 |
-0.102 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.554 |
0.118 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.471 |
0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.220 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.080 |
-0.140 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.017 |
0.112 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.570 |
-0.320 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.909 |
0.208 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.409 |
0.108 |
50 molecules.