Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.968 |
-1.015 |
C6H12O |
hexanal |
rCC |
1.420 |
1.529 |
0.109 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.476 |
0.428 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.426 |
1.309 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.180 |
0.734 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.308 |
1.776 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.850 |
0.733 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.167 |
0.332 |
C4H4N2 |
Succinonitrile |
rCN |
1.161 |
4.872 |
3.711 |
C3H4N2 |
1H-Pyrazole |
rNN |
1.351 |
4.341 |
2.990 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.332 |
4.049 |
2.717 |
C3H4N2 |
1H-Pyrazole |
rCN |
1.360 |
3.283 |
1.923 |
C3H4N2 |
1H-Pyrazole |
rNH |
1.002 |
2.774 |
1.772 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.417 |
3.182 |
1.765 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.083 |
2.133 |
1.050 |
C3H4N2 |
1H-Pyrazole |
rCC |
1.374 |
2.286 |
0.912 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.080 |
1.416 |
0.336 |
C3H4N2 |
1H-Pyrazole |
rCH |
1.082 |
1.347 |
0.265 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.425 |
0.350 |
C2H3N3 |
1H-1,2,4-Triazole |
rCH |
1.054 |
1.331 |
0.277 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.412 |
0.109 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.408 |
0.309 |
C6H8 |
1,3-Cyclohexadiene |
rCC |
1.349 |
1.469 |
0.120 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.238 |
3.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.434 |
2.347 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.272 |
0.796 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.841 |
0.754 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.789 |
0.691 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.100 |
-0.415 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.516 |
0.216 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.711 |
0.504 |
HCP+ |
Phosphaethyne cation |
rCP |
1.601 |
1.095 |
-0.507 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.715 |
0.117 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.858 |
1.888 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.258 |
-0.192 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.585 |
-0.515 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.232 |
0.648 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.834 |
0.130 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.318 |
-0.108 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.932 |
-0.120 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.085 |
0.327 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.548 |
0.228 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.942 |
0.102 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.311 |
0.271 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.105 |
-0.135 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.098 |
0.754 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.023 |
-0.437 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.664 |
0.509 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.101 |
-0.159 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.196 |
0.306 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.709 |
0.106 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.511 |
-0.190 |
ONNO |
NO dimer |
rNN |
2.236 |
2.054 |
-0.182 |
56 molecules.