species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.913 |
|
|
K |
Potassium atom |
4.992 |
43.400 |
-38.408 |
C60 |
Buckminsterfullerene |
51.297 |
79.000 |
-27.703 |
C24H12 |
Coronene |
28.195 |
42.499 |
-14.305 |
C16H10 |
Pyrene |
17.406 |
29.720 |
-12.314 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.233 |
17.886 |
-11.653 |
C10H22 |
Decane |
8.259 |
19.100 |
-10.840 |
C9H20 |
Nonane |
7.414 |
17.370 |
-9.956 |
As4 |
Arsenic tetramer |
7.696 |
17.293 |
-9.597 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.420 |
15.610 |
-9.190 |
PBr3 |
Phosphorus tribromide |
5.220 |
14.380 |
-9.160 |
GeCl4 |
Germanium Tetrachloride |
4.507 |
12.490 |
-7.984 |
C10H8 |
naphthalene |
9.526 |
17.400 |
-7.874 |
C6H15N |
triethylamine |
5.600 |
13.380 |
-7.780 |
BBr3 |
Boron tribromide |
3.717 |
11.351 |
-7.634 |
CSe2 |
Carbon diselenide |
3.917 |
11.269 |
-7.352 |
SiH3Cl |
chlorosilane |
2.008 |
9.113 |
-7.106 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.854 |
13.729 |
-6.875 |
C3H7OC3H7 |
di-n-propyl ether |
5.368 |
12.219 |
-6.851 |
AsCl3 |
Arsenous trichloride |
4.579 |
11.370 |
-6.791 |
C3H7OC3H7 |
di-n-propyl ether |
5.449 |
12.219 |
-6.770 |
C6H12 |
hex-1-ene |
5.008 |
11.650 |
-6.642 |
CH3CHBrCH3 |
i-propyl bromide |
3.210 |
9.600 |
-6.390 |
CCl3CHO |
trichloroacetaldehyde |
4.112 |
10.500 |
-6.388 |
C6H5CHO |
benzaldehyde |
6.516 |
12.800 |
-6.284 |
CH2Br2 |
dibromomethane |
2.436 |
8.680 |
-6.244 |
CCl4 |
Carbon tetrachloride |
3.773 |
10.002 |
-6.229 |
Si2H6 |
disilane |
3.248 |
9.410 |
-6.162 |
Cl2CS |
Thiophosgene |
3.413 |
9.573 |
-6.159 |
CS2 |
Carbon disulfide |
2.792 |
8.749 |
-5.957 |
BCl3 |
Borane, trichloro- |
2.746 |
8.700 |
-5.954 |
CH3CH2CH2Br |
n-propyl bromide |
3.213 |
9.070 |
-5.857 |
C5H10O |
3-Pentanone |
4.281 |
9.930 |
-5.649 |
CH2CHCH2CH2CH3 |
1-pentene |
4.092 |
9.650 |
-5.558 |
ClF3 |
Chlorine trifluoride |
2.014 |
7.483 |
-5.469 |
CH2CHCHCH2 |
1,3-Butadiene |
3.474 |
8.881 |
-5.406 |
CHCl3 |
Chloroform |
2.854 |
8.129 |
-5.276 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.769 |
8.000 |
-5.232 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.244 |
8.401 |
-5.157 |
C5H8O |
Cyclopentanone |
4.121 |
9.250 |
-5.129 |
C4H10O |
Methyl propyl ether |
3.738 |
8.860 |
-5.122 |
C6H6 |
Benzene |
4.922 |
9.959 |
-5.038 |
C2H5Br |
Ethyl bromide |
2.353 |
7.280 |
-4.927 |
CH3SCH3 |
Dimethyl sulfide |
2.634 |
7.550 |
-4.916 |
CH3CH2CH2CN |
Butanenitrile |
3.506 |
8.400 |
-4.894 |
C4H10O |
1-Butanol |
3.681 |
8.570 |
-4.888 |
Br2 |
Bromine diatomic |
1.610 |
6.431 |
-4.822 |
ClF3 |
Chlorine trifluoride |
2.669 |
7.483 |
-4.815 |
CH3CH2SH |
ethanethiol |
2.572 |
7.380 |
-4.807 |
CH3CH2CH2CH3 |
Butane |
3.226 |
8.020 |
-4.794 |
CH3CH2SH |
ethanethiol |
2.587 |
7.380 |
-4.792 |
CH2Cl2 |
Methylene chloride |
2.021 |
6.659 |
-4.638 |
NH2CH2CH2CH3 |
1-Propanamine |
3.080 |
7.700 |
-4.620 |
C10H8 |
Azulene |
10.905 |
15.520 |
-4.615 |
C4H8O2 |
Ethyl acetate |
4.026 |
8.620 |
-4.594 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.485 |
8.049 |
-4.564 |
C3H7ONO |
Propyl nitrite |
3.965 |
8.500 |
-4.535 |
CH2CHCH2CH3 |
1-Butene |
3.303 |
7.830 |
-4.527 |
C2H4S |
Thiirane |
2.399 |
6.910 |
-4.511 |
CHCCH2CH3 |
1-Butyne |
2.938 |
7.410 |
-4.472 |
C4H5N |
Pyrrole |
3.551 |
7.940 |
-4.389 |
HCCCl |
Chloroacetylene |
1.751 |
6.070 |
-4.318 |
CH2ClCH2OH |
2-Chloroethanol |
2.637 |
6.880 |
-4.243 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.735 |
7.969 |
-4.235 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.335 |
6.499 |
-4.164 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.351 |
6.499 |
-4.149 |
CH3Br |
methyl bromide |
1.480 |
5.610 |
-4.130 |
BrCN |
Cyanogen bromide |
1.768 |
5.824 |
-4.055 |
C4H4O |
Furan |
3.217 |
7.230 |
-4.013 |
CH3CH2COOH |
Propanoic Acid |
3.048 |
6.960 |
-3.913 |
AsH3 |
Arsine |
1.578 |
5.468 |
-3.890 |
CF2Cl2 |
difluorodichloromethane |
2.498 |
6.370 |
-3.873 |
C3H7OH |
1-Propanol |
2.834 |
6.670 |
-3.836 |
C3H4N2 |
1H-Imidazole |
3.261 |
7.090 |
-3.828 |
C4H2 |
Diacetylene |
3.035 |
6.811 |
-3.776 |
CH3CH2CHO |
Propanal |
2.602 |
6.350 |
-3.748 |
HCOOC2H5 |
Ethyl formate |
3.134 |
6.880 |
-3.746 |
H2Se |
Hydrogen selenide |
1.097 |
4.770 |
-3.673 |
C2H6O2S |
Dimethyl sulfone |
4.735 |
8.401 |
-3.665 |
CH2CHCHO |
Acrolein |
2.737 |
6.379 |
-3.643 |
CH3COCH3 |
Acetone |
2.631 |
6.270 |
-3.639 |
CF3Br |
Bromotrifluoromethane |
2.028 |
5.650 |
-3.622 |
C2H5CN |
ethyl cyanide |
2.651 |
6.240 |
-3.589 |
CH2CHCH3 |
Propene |
2.450 |
5.990 |
-3.540 |
C3H6O3 |
1,3,5-Trioxane |
3.489 |
7.020 |
-3.531 |
CH2CHCHO |
Acrolein |
2.851 |
6.379 |
-3.528 |
C3H8 |
Propane |
2.407 |
5.921 |
-3.514 |
CH3CCH |
propyne |
2.080 |
5.550 |
-3.470 |
CH3SH |
Methanethiol |
1.738 |
5.186 |
-3.448 |
C3H6 |
Cyclopropane |
2.226 |
5.640 |
-3.414 |
Cl2 |
Chlorine diatomic |
1.207 |
4.610 |
-3.403 |
GeH4 |
Germane |
1.399 |
4.770 |
-3.371 |
OCS |
Carbonyl sulfide |
1.739 |
5.090 |
-3.351 |
SiH4 |
Silane |
1.463 |
4.777 |
-3.315 |
CH3OCH3 |
Dimethyl ether |
2.057 |
5.160 |
-3.103 |
CH3Cl |
Methyl chloride |
1.325 |
4.416 |
-3.090 |
CH2CCH2 |
allene |
2.606 |
5.690 |
-3.084 |
HBr |
hydrogen bromide |
0.532 |
3.616 |
-3.084 |
CH3CH2OH |
Ethanol |
2.034 |
5.112 |
-3.078 |
B2H6 |
Diborane |
2.058 |
5.115 |
-3.058 |
N2O4 |
Dinitrogen tetroxide |
3.442 |
6.495 |
-3.053 |
BeH2 |
beryllium dihydride |
1.342 |
4.340 |
-2.999 |
PH3 |
Phosphine |
1.360 |
4.237 |
-2.876 |
CF3Cl |
Methane, chlorotrifluoro- |
1.824 |
4.650 |
-2.826 |
P |
Phosphorus atom |
0.830 |
3.630 |
-2.800 |
C2N2 |
Cyanogen |
2.230 |
5.015 |
-2.785 |
H2S |
Hydrogen sulfide |
0.858 |
3.631 |
-2.773 |
CH2CO |
Ketene |
1.720 |
4.400 |
-2.680 |
C2H4 |
Ethylene |
1.541 |
4.188 |
-2.647 |
C2H6 |
Ethane |
1.592 |
4.226 |
-2.634 |
C2H4O |
Ethylene oxide |
1.799 |
4.431 |
-2.632 |
C2H6 |
Ethane |
1.609 |
4.226 |
-2.617 |
CH3NO2 |
Methane, nitro- |
2.202 |
4.800 |
-2.597 |
CH3CHO |
Acetaldehyde |
1.800 |
4.278 |
-2.478 |
C3F6 |
hexafluoropropene |
3.370 |
5.838 |
-2.469 |
CH3CN |
Acetonitrile |
1.812 |
4.280 |
-2.467 |
CHONH2 |
formamide |
1.674 |
4.080 |
-2.405 |
C2H2 |
Acetylene |
1.089 |
3.487 |
-2.398 |
CHONH2 |
formamide |
1.696 |
4.080 |
-2.383 |
CF3CHF2 |
pentafluoroethane |
2.246 |
4.623 |
-2.377 |
CH3NH2 |
methyl amine |
1.453 |
3.754 |
-2.300 |
SO2 |
Sulfur dioxide |
1.584 |
3.882 |
-2.299 |
GeF4 |
Germanium tetrafluoride |
1.772 |
4.050 |
-2.278 |
SeF6 |
Selenium hexafluoride |
3.061 |
5.320 |
-2.259 |
N2H4 |
Hydrazine |
1.361 |
3.460 |
-2.099 |
HCl |
Hydrogen chloride |
0.423 |
2.515 |
-2.091 |
F2SO |
Thionyl Fluoride |
1.894 |
3.927 |
-2.033 |
O3 |
Ozone |
1.061 |
3.079 |
-2.018 |
CH3OH |
Methyl alcohol |
1.221 |
3.210 |
-1.989 |
HCOOH |
Formic acid |
1.382 |
3.319 |
-1.937 |
HCOOH |
Formic acid |
1.421 |
3.319 |
-1.898 |
SO3 |
Sulfur trioxide |
2.455 |
4.297 |
-1.842 |
H2CO |
Formaldehyde |
0.950 |
2.770 |
-1.820 |
N2O |
Nitrous oxide |
1.244 |
2.998 |
-1.754 |
NO2 |
Nitrogen dioxide |
1.166 |
2.910 |
-1.745 |
CH2F2 |
Methane, difluoro- |
1.054 |
2.761 |
-1.706 |
NF3 |
Nitrogen trifluoride |
1.106 |
2.810 |
-1.703 |
HCN |
Hydrogen cyanide |
0.898 |
2.593 |
-1.695 |
CHF3 |
Methane, trifluoro- |
1.127 |
2.801 |
-1.674 |
CH4 |
Methane |
0.817 |
2.448 |
-1.631 |
CH3F |
Methyl fluoride |
0.945 |
2.540 |
-1.595 |
SF6 |
Sulfur Hexafluoride |
2.904 |
4.490 |
-1.586 |
PF5 |
Phosphorus pentafluoride |
2.081 |
3.650 |
-1.568 |
BF3 |
Borane, trifluoro- |
0.927 |
2.420 |
-1.493 |
CO2 |
Carbon dioxide |
1.031 |
2.507 |
-1.477 |
NH3 |
Ammonia |
0.651 |
2.103 |
-1.451 |
CO |
Carbon monoxide |
0.691 |
1.953 |
-1.262 |
NO |
Nitric oxide |
0.548 |
1.698 |
-1.150 |
O2 |
Oxygen diatomic |
0.428 |
1.562 |
-1.133 |
O2 |
Oxygen diatomic |
0.469 |
1.562 |
-1.093 |
H2O |
Water |
0.418 |
1.501 |
-1.083 |
N2 |
Nitrogen diatomic |
0.630 |
1.710 |
-1.080 |
CO |
Carbon monoxide |
0.935 |
1.953 |
-1.018 |
F2 |
Fluorine diatomic |
0.265 |
1.160 |
-0.895 |
N2 |
Nitrogen diatomic |
0.890 |
1.710 |
-0.820 |
HF |
Hydrogen fluoride |
0.177 |
0.800 |
-0.624 |
CaO |
Calcium monoxide |
8.272 |
2.841 |
5.431 |