| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
7.116 |
|
|
| C60 |
Buckminsterfullerene |
69.154 |
79.000 |
-9.846 |
| SiH3Cl |
chlorosilane |
4.510 |
9.113 |
-4.604 |
| ClF3 |
Chlorine trifluoride |
2.989 |
7.483 |
-4.494 |
| C16H10 |
Pyrene |
25.227 |
29.720 |
-4.493 |
| ClF3 |
Chlorine trifluoride |
3.521 |
7.483 |
-3.963 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.095 |
17.886 |
-3.791 |
| PBr3 |
Phosphorus tribromide |
11.012 |
14.380 |
-3.367 |
| C24H12 |
Coronene |
39.285 |
42.499 |
-3.214 |
| GeCl4 |
Germanium Tetrachloride |
9.530 |
12.490 |
-2.961 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
12.654 |
15.610 |
-2.956 |
| CSe2 |
Carbon diselenide |
8.326 |
11.269 |
-2.943 |
| AsCl3 |
Arsenous trichloride |
8.502 |
11.370 |
-2.868 |
| BCl3 |
Borane, trichloro- |
5.934 |
8.700 |
-2.766 |
| CH2CHCHCH2 |
1,3-Butadiene |
6.133 |
8.881 |
-2.747 |
| C10H8 |
naphthalene |
14.664 |
17.400 |
-2.736 |
| CCl3CHO |
trichloroacetaldehyde |
7.792 |
10.500 |
-2.708 |
| CCl4 |
Carbon tetrachloride |
7.335 |
10.002 |
-2.668 |
| C10H22 |
Decane |
16.463 |
19.100 |
-2.636 |
| Cl2CS |
Thiophosgene |
6.971 |
9.573 |
-2.602 |
| C9H20 |
Nonane |
14.804 |
17.370 |
-2.566 |
| CS2 |
Carbon disulfide |
6.221 |
8.749 |
-2.528 |
| As4 |
Arsenic tetramer |
14.815 |
17.293 |
-2.478 |
| C6H15N |
triethylamine |
10.957 |
13.380 |
-2.423 |
| C6H5CHO |
benzaldehyde |
10.424 |
12.800 |
-2.376 |
| HCCCl |
Chloroacetylene |
3.722 |
6.070 |
-2.347 |
| BBr3 |
Boron tribromide |
9.014 |
11.351 |
-2.337 |
| CH2Br2 |
dibromomethane |
6.350 |
8.680 |
-2.330 |
| CH2Cl2 |
Methylene chloride |
4.342 |
6.659 |
-2.318 |
| CHCl3 |
Chloroform |
5.813 |
8.129 |
-2.317 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.088 |
8.401 |
-2.313 |
| CH3CHBrCH3 |
i-propyl bromide |
7.326 |
9.600 |
-2.274 |
| C6H4Cl2 |
1,3-dichlorobenzene |
11.515 |
13.729 |
-2.214 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.909 |
8.000 |
-2.091 |
| BeH2 |
beryllium dihydride |
2.312 |
4.340 |
-2.029 |
| C6H12 |
hex-1-ene |
9.661 |
11.650 |
-1.989 |
| Si2H6 |
disilane |
7.446 |
9.410 |
-1.964 |
| C2H6O2S |
Dimethyl sulfone |
6.456 |
8.401 |
-1.945 |
| Cl2 |
Chlorine diatomic |
2.673 |
4.610 |
-1.937 |
| CH3SCH3 |
Dimethyl sulfide |
5.667 |
7.550 |
-1.883 |
| C4H5N |
Pyrrole |
6.072 |
7.940 |
-1.868 |
| C6H6 |
Benzene |
8.112 |
9.959 |
-1.848 |
| N2O4 |
Dinitrogen tetroxide |
4.654 |
6.495 |
-1.841 |
| C2H4S |
Thiirane |
5.084 |
6.910 |
-1.826 |
| C3H7OC3H7 |
di-n-propyl ether |
10.396 |
12.219 |
-1.823 |
| P |
Phosphorus atom |
1.820 |
3.630 |
-1.810 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.693 |
6.499 |
-1.806 |
| CF2Cl2 |
difluorodichloromethane |
4.572 |
6.370 |
-1.799 |
| CH3CH2SH |
ethanethiol |
5.588 |
7.380 |
-1.791 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.728 |
6.499 |
-1.772 |
| CH3CH2SH |
ethanethiol |
5.623 |
7.380 |
-1.756 |
| C5H10O |
3-Pentanone |
8.179 |
9.930 |
-1.751 |
| CH3CH2CH2Br |
n-propyl bromide |
7.333 |
9.070 |
-1.737 |
| CH2CHCH2CH2CH3 |
1-pentene |
7.915 |
9.650 |
-1.735 |
| Br2 |
Bromine diatomic |
4.698 |
6.431 |
-1.733 |
| CHCCH2CH3 |
1-Butyne |
5.682 |
7.410 |
-1.728 |
| CH2ClCH2OH |
2-Chloroethanol |
5.153 |
6.880 |
-1.727 |
| CH3CH2CH2CN |
Butanenitrile |
6.675 |
8.400 |
-1.725 |
| C3H7OC3H7 |
di-n-propyl ether |
10.495 |
12.219 |
-1.725 |
| C4H4O |
Furan |
5.508 |
7.230 |
-1.721 |
| BrCN |
Cyanogen bromide |
4.113 |
5.824 |
-1.711 |
| H2Se |
Hydrogen selenide |
3.060 |
4.770 |
-1.710 |
| CH3SOCH3 |
Dimethyl sulfoxide |
6.290 |
7.969 |
-1.679 |
| CH3Br |
methyl bromide |
3.956 |
5.610 |
-1.654 |
| NH2CH2CH2CH3 |
1-Propanamine |
6.046 |
7.700 |
-1.654 |
| C5H8O |
Cyclopentanone |
7.597 |
9.250 |
-1.652 |
| C4H10O |
Methyl propyl ether |
7.216 |
8.860 |
-1.644 |
| C2H5Br |
Ethyl bromide |
5.664 |
7.280 |
-1.616 |
| C3H4N2 |
1H-Imidazole |
5.501 |
7.090 |
-1.589 |
| AsH3 |
Arsine |
3.933 |
5.468 |
-1.535 |
| CH2CHCHO |
Acrolein |
4.845 |
6.379 |
-1.535 |
| CH3CCH |
propyne |
4.025 |
5.550 |
-1.525 |
| C4H2 |
Diacetylene |
5.310 |
6.811 |
-1.500 |
| CH3CH2COOH |
Propanoic Acid |
5.475 |
6.960 |
-1.486 |
| CF3Br |
Bromotrifluoromethane |
4.177 |
5.650 |
-1.473 |
| CH2CHCH2CH3 |
1-Butene |
6.367 |
7.830 |
-1.463 |
| C4H10O |
1-Butanol |
7.121 |
8.570 |
-1.448 |
| H2S |
Hydrogen sulfide |
2.199 |
3.631 |
-1.432 |
| C4H8O2 |
Ethyl acetate |
7.189 |
8.620 |
-1.431 |
| OCS |
Carbonyl sulfide |
3.662 |
5.090 |
-1.428 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.622 |
8.049 |
-1.427 |
| CF3Cl |
Methane, chlorotrifluoro- |
3.227 |
4.650 |
-1.424 |
| CH3Cl |
Methyl chloride |
2.998 |
4.416 |
-1.417 |
| C3H7ONO |
Propyl nitrite |
7.090 |
8.500 |
-1.409 |
| HBr |
hydrogen bromide |
2.213 |
3.616 |
-1.402 |
| CH2CHCHO |
Acrolein |
4.996 |
6.379 |
-1.384 |
| CH3CH2CH2CH3 |
Butane |
6.637 |
8.020 |
-1.382 |
| SiH4 |
Silane |
3.417 |
4.777 |
-1.360 |
| CH2CO |
Ketene |
3.049 |
4.400 |
-1.351 |
| C2H2 |
Acetylene |
2.185 |
3.487 |
-1.302 |
| CH2CHCH3 |
Propene |
4.720 |
5.990 |
-1.270 |
| CH3CH2CHO |
Propanal |
5.081 |
6.350 |
-1.268 |
| HCOOC2H5 |
Ethyl formate |
5.615 |
6.880 |
-1.265 |
| SeF6 |
Selenium hexafluoride |
4.058 |
5.320 |
-1.262 |
| CH3SH |
Methanethiol |
3.932 |
5.186 |
-1.254 |
| HCl |
Hydrogen chloride |
1.273 |
2.515 |
-1.242 |
| C2H5CN |
ethyl cyanide |
5.037 |
6.240 |
-1.203 |
| C3H6 |
Cyclopropane |
4.438 |
5.640 |
-1.202 |
| CH3COCH3 |
Acetone |
5.070 |
6.270 |
-1.200 |
| N2H4 |
Hydrazine |
2.263 |
3.460 |
-1.197 |
| C3H6O3 |
1,3,5-Trioxane |
5.827 |
7.020 |
-1.193 |
| C2H4 |
Ethylene |
2.998 |
4.188 |
-1.190 |
| CH3OCH3 |
Dimethyl ether |
3.991 |
5.160 |
-1.169 |
| C2N2 |
Cyanogen |
3.858 |
5.015 |
-1.157 |
| C3H7OH |
1-Propanol |
5.513 |
6.670 |
-1.157 |
| CH3CH2OH |
Ethanol |
3.960 |
5.112 |
-1.153 |
| O3 |
Ozone |
1.931 |
3.079 |
-1.148 |
| PH3 |
Phosphine |
3.105 |
4.237 |
-1.132 |
| CH2CCH2 |
allene |
4.562 |
5.690 |
-1.128 |
| CHONH2 |
formamide |
2.953 |
4.080 |
-1.126 |
| CHONH2 |
formamide |
2.954 |
4.080 |
-1.126 |
| CF3CHF2 |
pentafluoroethane |
3.506 |
4.623 |
-1.117 |
| CH3NO2 |
Methane, nitro- |
3.703 |
4.800 |
-1.097 |
| SO2 |
Sulfur dioxide |
2.853 |
3.882 |
-1.030 |
| C2H4O |
Ethylene oxide |
3.408 |
4.431 |
-1.023 |
| SF6 |
Sulfur Hexafluoride |
3.499 |
4.490 |
-0.991 |
| SO3 |
Sulfur trioxide |
3.308 |
4.297 |
-0.990 |
| NO2 |
Nitrogen dioxide |
1.974 |
2.910 |
-0.936 |
| F2SO |
Thionyl Fluoride |
3.000 |
3.927 |
-0.927 |
| HCOOH |
Formic acid |
2.417 |
3.319 |
-0.903 |
| C3F6 |
hexafluoropropene |
4.941 |
5.838 |
-0.897 |
| B2H6 |
Diborane |
4.218 |
5.115 |
-0.897 |
| CH3NH2 |
methyl amine |
2.865 |
3.754 |
-0.889 |
| GeF4 |
Germanium tetrafluoride |
3.167 |
4.050 |
-0.882 |
| C3H8 |
Propane |
5.044 |
5.921 |
-0.877 |
| N2O |
Nitrous oxide |
2.121 |
2.998 |
-0.876 |
| NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.863 |
| HCOOH |
Formic acid |
2.462 |
3.319 |
-0.857 |
| NH3 |
Ammonia |
1.251 |
2.103 |
-0.852 |
| CH3OH |
Methyl alcohol |
2.362 |
3.210 |
-0.847 |
| CH3CN |
Acetonitrile |
3.439 |
4.280 |
-0.840 |
| HCN |
Hydrogen cyanide |
1.759 |
2.593 |
-0.834 |
| C2H6 |
Ethane |
3.395 |
4.226 |
-0.831 |
| CHF3 |
Methane, trifluoro- |
1.984 |
2.801 |
-0.817 |
| H2CO |
Formaldehyde |
1.964 |
2.770 |
-0.806 |
| CH2F2 |
Methane, difluoro- |
1.965 |
2.761 |
-0.796 |
| C2H6 |
Ethane |
3.466 |
4.226 |
-0.760 |
| BF3 |
Borane, trifluoro- |
1.676 |
2.420 |
-0.744 |
| H2O |
Water |
0.779 |
1.501 |
-0.722 |
| CH3CHO |
Acetaldehyde |
3.558 |
4.278 |
-0.720 |
| PF5 |
Phosphorus pentafluoride |
2.939 |
3.650 |
-0.711 |
| CO2 |
Carbon dioxide |
1.844 |
2.507 |
-0.664 |
| CH3F |
Methyl fluoride |
1.934 |
2.540 |
-0.606 |
| O2 |
Oxygen diatomic |
0.965 |
1.562 |
-0.597 |
| NO |
Nitric oxide |
1.127 |
1.698 |
-0.571 |
| CH4 |
Methane |
1.883 |
2.448 |
-0.565 |
| GeH4 |
Germane |
4.208 |
4.770 |
-0.562 |
| CO |
Carbon monoxide |
1.416 |
1.953 |
-0.537 |
| O2 |
Oxygen diatomic |
1.034 |
1.562 |
-0.528 |
| N2 |
Nitrogen diatomic |
1.269 |
1.710 |
-0.441 |
| H2 |
Hydrogen diatomic |
0.376 |
0.787 |
-0.411 |
| CO |
Carbon monoxide |
1.548 |
1.953 |
-0.405 |
| F2 |
Fluorine diatomic |
0.776 |
1.160 |
-0.384 |
| HF |
Hydrogen fluoride |
0.424 |
0.800 |
-0.376 |
| H2+ |
Hydrogen cation |
0.310 |
0.469 |
-0.160 |
| N2 |
Nitrogen diatomic |
2.020 |
1.710 |
0.310 |
| C10H8 |
Azulene |
16.085 |
15.520 |
0.565 |
| K |
Potassium atom |
48.445 |
43.400 |
5.045 |
| CaO |
Calcium monoxide |
12.603 |
2.841 |
9.763 |