Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.050 |
-0.933 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.007 |
0.171 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.081 |
0.150 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.010 |
0.133 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.085 |
0.128 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.572 |
-0.205 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.631 |
0.200 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.467 |
0.419 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.419 |
1.302 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.168 |
0.722 |
CHCCH2CH3 |
1-Butyne |
rCC |
1.457 |
2.284 |
0.827 |
CHCCH2CH3 |
1-Butyne |
rCC |
1.217 |
1.065 |
-0.152 |
C3H6O |
2-Propen-1-ol |
rOH |
0.960 |
4.069 |
3.109 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
3.480 |
2.388 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
2.762 |
1.671 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
2.502 |
1.424 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
2.355 |
1.253 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
2.095 |
0.999 |
C3H6O |
2-Propen-1-ol |
rCO |
1.428 |
2.083 |
0.655 |
C3H6O |
2-Propen-1-ol |
rCC |
1.337 |
1.944 |
0.607 |
C3H6O |
2-Propen-1-ol |
rCC |
1.502 |
0.961 |
-0.541 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.288 |
1.756 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.830 |
0.713 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.162 |
0.327 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
C5H8O |
Cyclopentanone |
rCH |
1.095 |
2.787 |
1.692 |
C5H8O |
Cyclopentanone |
rCC |
1.557 |
2.458 |
0.901 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
1.766 |
0.262 |
C5H8O |
Cyclopentanone |
rCO |
1.215 |
1.093 |
-0.122 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.418 |
0.343 |
C3H3NO |
Oxazole |
rCH |
1.073 |
3.145 |
2.072 |
C3H3NO |
Oxazole |
rCC |
1.353 |
3.142 |
1.790 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.210 |
1.135 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.144 |
1.069 |
C3H3NO |
Oxazole |
rCO |
1.357 |
2.247 |
0.890 |
C3H3NO |
Oxazole |
rCN |
1.395 |
1.080 |
-0.316 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.411 |
0.108 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.665 |
0.325 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
C5H8O |
Methyl cyclopropyl ketone |
rCH |
1.126 |
5.441 |
4.315 |
C5H8O |
Methyl cyclopropyl ketone |
rCO |
1.225 |
2.511 |
1.286 |
C5H8O |
Methyl cyclopropyl ketone |
rCC |
1.510 |
2.539 |
1.029 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.981 |
0.159 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.430 |
0.112 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.350 |
0.142 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.077 |
0.102 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.225 |
3.140 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.424 |
2.337 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.262 |
0.786 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.831 |
0.744 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.514 |
0.444 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.516 |
0.216 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.672 |
0.466 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.877 |
1.907 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.249 |
0.133 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.679 |
0.118 |
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 |
1.382 |
0.144 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.441 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.817 |
-0.261 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.994 |
-0.106 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.257 |
0.673 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.575 |
-0.130 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.775 |
0.213 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.864 |
-0.188 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.352 |
0.594 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.484 |
0.164 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.550 |
-0.152 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.269 |
0.229 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.074 |
-0.166 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.966 |
-0.146 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.443 |
-0.147 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.056 |
-0.164 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.708 |
0.105 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.504 |
-0.197 |
90 molecules.