species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.659 |
|
|
C60 |
Buckminsterfullerene |
72.551 |
79.000 |
-6.449 |
ClF3 |
Chlorine trifluoride |
2.878 |
7.483 |
-4.606 |
ClF3 |
Chlorine trifluoride |
3.312 |
7.483 |
-4.171 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.547 |
12.499 |
-3.952 |
SiH3Cl |
chlorosilane |
5.226 |
9.113 |
-3.887 |
PBr3 |
Phosphorus tribromide |
10.638 |
14.380 |
-3.742 |
CHBr3 |
bromoform |
8.341 |
11.840 |
-3.499 |
CSe2 |
Carbon diselenide |
7.816 |
11.269 |
-3.454 |
C6H5Br |
bromobenzene |
11.256 |
14.700 |
-3.444 |
AsCl3 |
Arsenous trichloride |
8.416 |
11.370 |
-2.955 |
As4 |
Arsenic tetramer |
14.500 |
17.293 |
-2.794 |
CS2 |
Carbon disulfide |
5.959 |
8.749 |
-2.790 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.530 |
11.301 |
-2.770 |
C16H10 |
Pyrene |
26.958 |
29.720 |
-2.762 |
CH2Br2 |
dibromomethane |
5.948 |
8.680 |
-2.732 |
BBr3 |
Boron tribromide |
8.684 |
11.351 |
-2.667 |
Cl2CS |
Thiophosgene |
6.957 |
9.573 |
-2.616 |
BCl3 |
Borane, trichloro- |
6.091 |
8.700 |
-2.609 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.691 |
10.260 |
-2.570 |
CCl4 |
Carbon tetrachloride |
7.454 |
10.002 |
-2.548 |
CCl3CHO |
trichloroacetaldehyde |
8.067 |
10.500 |
-2.434 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.478 |
17.886 |
-2.408 |
Br2 |
Bromine diatomic |
4.050 |
6.431 |
-2.381 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.816 |
10.120 |
-2.303 |
CFCl3 |
Trichloromonofluoromethane |
5.958 |
8.249 |
-2.292 |
CH2Cl2 |
Methylene chloride |
4.427 |
6.659 |
-2.233 |
CHCl3 |
Chloroform |
5.914 |
8.129 |
-2.215 |
CH2CHCHCH2 |
1,3-Butadiene |
6.672 |
8.881 |
-2.209 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.216 |
8.401 |
-2.185 |
C14H10 |
Anthracene |
24.523 |
26.700 |
-2.177 |
CHClCCl2 |
Trichloroethylene |
7.623 |
9.751 |
-2.128 |
HCCCl |
Chloroacetylene |
3.962 |
6.070 |
-2.108 |
CHFCl2 |
fluorodichloromethane |
4.525 |
6.611 |
-2.086 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.974 |
8.030 |
-2.056 |
CCl2O |
Phosgene |
4.754 |
6.790 |
-2.036 |
C5H12O |
1-Pentanol |
9.559 |
11.581 |
-2.021 |
Cl2 |
Chlorine diatomic |
2.597 |
4.610 |
-2.013 |
CH3CHBrCH3 |
i-propyl bromide |
7.589 |
9.600 |
-2.011 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.224 |
8.150 |
-1.926 |
BrCN |
Cyanogen bromide |
3.931 |
5.824 |
-1.893 |
CF2Cl2 |
difluorodichloromethane |
4.501 |
6.370 |
-1.870 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.153 |
8.000 |
-1.847 |
CH3Br |
methyl bromide |
3.766 |
5.610 |
-1.844 |
H2Se |
Hydrogen selenide |
2.935 |
4.770 |
-1.835 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.336 |
8.161 |
-1.824 |
CF3Br |
Bromotrifluoromethane |
3.863 |
5.650 |
-1.787 |
C2H3Cl |
Ethene, chloro- |
4.633 |
6.410 |
-1.778 |
P |
Phosphorus atom |
1.868 |
3.630 |
-1.762 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.076 |
7.830 |
-1.755 |
CH2CHCHCH2 |
1,3-Butadiene |
7.157 |
8.881 |
-1.723 |
C2H4S |
Thiirane |
5.207 |
6.910 |
-1.703 |
HBr |
hydrogen bromide |
1.924 |
3.616 |
-1.691 |
C10H8 |
naphthalene |
15.729 |
17.400 |
-1.671 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.337 |
8.000 |
-1.664 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.947 |
15.610 |
-1.662 |
CH3CH2Cl |
Ethyl chloride |
4.958 |
6.590 |
-1.632 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.890 |
6.499 |
-1.609 |
C6H5CHO |
benzaldehyde |
11.191 |
12.800 |
-1.609 |
C6H5OCH3 |
Anisole |
11.517 |
13.100 |
-1.583 |
CH3SCH3 |
Dimethyl sulfide |
5.969 |
7.550 |
-1.581 |
C2H5Br |
Ethyl bromide |
5.700 |
7.280 |
-1.580 |
BeH2 |
beryllium dihydride |
2.761 |
4.340 |
-1.579 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.172 |
13.729 |
-1.558 |
C3F8 |
perfluoropropane |
4.971 |
6.525 |
-1.553 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.953 |
6.499 |
-1.547 |
OCS |
Carbonyl sulfide |
3.548 |
5.090 |
-1.542 |
CH3CH2CH2Br |
n-propyl bromide |
7.530 |
9.070 |
-1.540 |
CF3Cl |
Methane, chlorotrifluoro- |
3.126 |
4.650 |
-1.524 |
CH3CH2SH |
ethanethiol |
5.907 |
7.380 |
-1.472 |
C5H5N |
Pyridine |
8.026 |
9.493 |
-1.468 |
C6H5Cl |
chlorobenzene |
10.400 |
11.861 |
-1.461 |
C6H5OH |
phenol |
9.460 |
10.909 |
-1.449 |
C6H4O2 |
parabenzoquinone |
9.781 |
11.229 |
-1.449 |
CH2ClCH2OH |
2-Chloroethanol |
5.437 |
6.880 |
-1.444 |
C2H6O2S |
Dimethyl sulfone |
6.969 |
8.401 |
-1.431 |
CH3CH2SH |
ethanethiol |
5.976 |
7.380 |
-1.403 |
C6H5CHCH2 |
Styrene |
13.011 |
14.409 |
-1.399 |
C4H5N |
Pyrrole |
6.551 |
7.940 |
-1.389 |
C3H4N2 |
1H-Pyrazole |
5.844 |
7.230 |
-1.386 |
H2S |
Hydrogen sulfide |
2.274 |
3.631 |
-1.356 |
O3 |
Ozone |
1.738 |
3.079 |
-1.342 |
C4H4O |
Furan |
5.901 |
7.230 |
-1.329 |
CH3Cl |
Methyl chloride |
3.093 |
4.416 |
-1.323 |
SeF6 |
Selenium hexafluoride |
4.013 |
5.320 |
-1.307 |
C6H5NH2 |
aniline |
10.291 |
11.581 |
-1.290 |
C4H4S |
Thiophene |
7.739 |
9.010 |
-1.271 |
AsH3 |
Arsine |
4.200 |
5.468 |
-1.268 |
CHF2Cl |
difluorochloromethane |
3.192 |
4.440 |
-1.247 |
C2H8N2 |
Ethylenediamine |
5.954 |
7.200 |
-1.246 |
C2F6 |
hexafluoroethane |
3.428 |
4.668 |
-1.240 |
C6H6 |
Benzene |
8.726 |
9.959 |
-1.234 |
CH3CH2CH2CN |
Butanenitrile |
7.169 |
8.400 |
-1.231 |
C6H5NO2 |
Nitrobenzene |
11.042 |
12.259 |
-1.217 |
HCl |
Hydrogen chloride |
1.303 |
2.515 |
-1.212 |
C3H4N2 |
1H-Imidazole |
5.887 |
7.090 |
-1.203 |
CH2CO |
Ketene |
3.217 |
4.400 |
-1.183 |
CHCCH2CH3 |
1-Butyne |
6.235 |
7.410 |
-1.175 |
C6H15N |
triethylamine |
12.217 |
13.380 |
-1.163 |
CH2CHCHO |
Acrolein |
5.220 |
6.379 |
-1.159 |
CF3CHF2 |
pentafluoroethane |
3.474 |
4.623 |
-1.150 |
C6H12 |
Cyclohexane |
9.857 |
11.000 |
-1.142 |
SF6 |
Sulfur Hexafluoride |
3.357 |
4.490 |
-1.133 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.842 |
7.969 |
-1.127 |
C9H20 |
Nonane |
16.249 |
17.370 |
-1.121 |
CH3CCH |
propyne |
4.430 |
5.550 |
-1.120 |
SO2 |
Sulfur dioxide |
2.763 |
3.882 |
-1.119 |
CH3SH |
Methanethiol |
4.079 |
5.186 |
-1.108 |
C6H5CH3 |
toluene |
10.763 |
11.861 |
-1.098 |
N2H4 |
Hydrazine |
2.381 |
3.460 |
-1.079 |
NH2CH2CH2CH3 |
1-Propanamine |
6.622 |
7.700 |
-1.078 |
CH3CH2COOH |
Propanoic Acid |
5.886 |
6.960 |
-1.074 |
C2H2 |
Acetylene |
2.421 |
3.487 |
-1.066 |
NO2 |
Nitrogen dioxide |
1.844 |
2.910 |
-1.066 |
C6H12 |
hex-1-ene |
10.589 |
11.650 |
-1.062 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.708 |
7.769 |
-1.061 |
C6H10O |
cyclohexanone |
10.000 |
11.061 |
-1.061 |
C5H8O |
Cyclopentanone |
8.192 |
9.250 |
-1.057 |
C2N2 |
Cyanogen |
3.964 |
5.015 |
-1.051 |
C5H10O |
3-Pentanone |
8.884 |
9.930 |
-1.046 |
C10H22 |
Decane |
18.071 |
19.100 |
-1.029 |
CH3NO2 |
Methane, nitro- |
3.780 |
4.800 |
-1.020 |
CH2CHCHO |
Acrolein |
5.363 |
6.379 |
-1.016 |
NF3 |
Nitrogen trifluoride |
1.795 |
2.810 |
-1.015 |
CH3COCH2CH3 |
2-Butanone |
7.189 |
8.190 |
-1.001 |
F2SO |
Thionyl Fluoride |
2.940 |
3.927 |
-0.987 |
CH2CHCH2CH2CH3 |
1-pentene |
8.669 |
9.650 |
-0.980 |
SO3 |
Sulfur trioxide |
3.321 |
4.297 |
-0.976 |
C5H10O |
2-Pentanone |
8.968 |
9.930 |
-0.962 |
CH3COOH |
Acetic acid |
4.193 |
5.149 |
-0.956 |
C6H12 |
Cyclohexane |
10.044 |
11.000 |
-0.956 |
C3H8O3 |
1,2,3-Propanetriol |
6.906 |
7.860 |
-0.954 |
C2H6O2 |
1,2-Ethanediol |
4.756 |
5.710 |
-0.954 |
C5H10 |
Cyclopentane |
8.218 |
9.170 |
-0.952 |
CH3CH2NH2 |
Ethylamine |
4.927 |
5.870 |
-0.943 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.109 |
8.049 |
-0.941 |
N2O |
Nitrous oxide |
2.058 |
2.998 |
-0.940 |
CF4 |
Carbon tetrafluoride |
1.889 |
2.824 |
-0.936 |
C2H4 |
Ethylene |
3.255 |
4.188 |
-0.932 |
C4H10O |
Methyl propyl ether |
7.930 |
8.860 |
-0.930 |
C3H7NO |
dimethylformamide |
6.893 |
7.809 |
-0.917 |
C3F6 |
hexafluoropropene |
4.925 |
5.838 |
-0.914 |
C3H5Cl |
1-Propene, 3-chloro- |
6.495 |
7.400 |
-0.905 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.975 |
7.880 |
-0.905 |
C4H2 |
Diacetylene |
5.914 |
6.811 |
-0.897 |
CHOCH2CH2CH3 |
Butanal |
7.286 |
8.180 |
-0.894 |
C3H7ONO |
Propyl nitrite |
7.615 |
8.500 |
-0.885 |
C3H6 |
Cyclopropane |
4.762 |
5.640 |
-0.878 |
CH2CHCH2CH2CH3 |
1-pentene |
8.773 |
9.650 |
-0.877 |
C2H5CN |
ethyl cyanide |
5.369 |
6.240 |
-0.871 |
CH3CONH2 |
Acetamide |
4.802 |
5.670 |
-0.867 |
CH2CHCH2CH3 |
1-Butene |
6.964 |
7.830 |
-0.866 |
CHONH2 |
formamide |
3.215 |
4.080 |
-0.865 |
CHONH2 |
formamide |
3.215 |
4.080 |
-0.864 |
GeF4 |
Germanium tetrafluoride |
3.186 |
4.050 |
-0.863 |
CH3COOCH3 |
methyl acetate |
5.957 |
6.811 |
-0.854 |
C4H8O2 |
Ethyl acetate |
7.767 |
8.620 |
-0.853 |
CHF3 |
Methane, trifluoro- |
1.951 |
2.801 |
-0.849 |
HCOOC2H5 |
Ethyl formate |
6.035 |
6.880 |
-0.845 |
CH2CHCH3 |
Propene |
5.154 |
5.990 |
-0.835 |
C5H12 |
Pentane |
9.045 |
9.879 |
-0.834 |
CH3OCHO |
methyl formate |
4.222 |
5.050 |
-0.829 |
CH3CH2CHO |
Propanal |
5.524 |
6.350 |
-0.825 |
C2H4O |
Ethylene oxide |
3.612 |
4.431 |
-0.819 |
C2H5SC2H5 |
Diethyl sulfide |
9.741 |
10.549 |
-0.809 |
C6H5CN |
phenyl cyanide |
11.175 |
11.981 |
-0.806 |
C8H18 |
Octane |
14.434 |
15.239 |
-0.806 |
CH3CH2OH |
Ethanol |
4.310 |
5.112 |
-0.803 |
C6H14 |
Hexane |
10.831 |
11.630 |
-0.799 |
C3H7OC3H7 |
di-n-propyl ether |
11.431 |
12.219 |
-0.788 |
C4H10O |
1-Butanol |
7.787 |
8.570 |
-0.783 |
CH3OCH3 |
Dimethyl ether |
4.385 |
5.160 |
-0.774 |
CH2F2 |
Methane, difluoro- |
1.989 |
2.761 |
-0.771 |
CH2CCH2 |
allene |
4.921 |
5.690 |
-0.769 |
CH3COCH3 |
Acetone |
5.505 |
6.270 |
-0.765 |
C3H6O3 |
1,3,5-Trioxane |
6.257 |
7.020 |
-0.763 |
HCOOH |
Formic acid |
2.563 |
3.319 |
-0.756 |
NH3 |
Ammonia |
1.352 |
2.103 |
-0.751 |
C7H16 |
heptane |
12.627 |
13.371 |
-0.743 |
CH3CH2CH2CH3 |
Butane |
7.277 |
8.020 |
-0.742 |
HCN |
Hydrogen cyanide |
1.858 |
2.593 |
-0.735 |
CH3CH(CH3)CH3 |
Isobutane |
7.284 |
8.009 |
-0.725 |
C4H10O |
Ethoxy ethane |
8.006 |
8.730 |
-0.723 |
HCOOH |
Formic acid |
2.615 |
3.319 |
-0.704 |
H2O |
Water |
0.810 |
1.501 |
-0.691 |
C3H7OC3H7 |
di-n-propyl ether |
11.533 |
12.219 |
-0.687 |
PF5 |
Phosphorus pentafluoride |
2.969 |
3.650 |
-0.681 |
CH3OH |
Methyl alcohol |
2.532 |
3.210 |
-0.678 |
H2CO |
Formaldehyde |
2.092 |
2.770 |
-0.677 |
O2 |
Oxygen diatomic |
0.893 |
1.562 |
-0.669 |
CO2 |
Carbon dioxide |
1.841 |
2.507 |
-0.666 |
C4H8O2 |
1,4-Dioxane |
7.767 |
8.430 |
-0.664 |
CH3NH2 |
methyl amine |
3.092 |
3.754 |
-0.662 |
BF3 |
Borane, trifluoro- |
1.761 |
2.420 |
-0.659 |
PH3 |
Phosphine |
3.578 |
4.237 |
-0.659 |
C3H7OH |
1-Propanol |
6.018 |
6.670 |
-0.652 |
C6F6 |
hexafluorobenzene |
8.933 |
9.580 |
-0.647 |
C3H7OH |
1-Propanol |
6.028 |
6.670 |
-0.642 |
Si2H6 |
disilane |
8.773 |
9.410 |
-0.637 |
CH3CN |
Acetonitrile |
3.647 |
4.280 |
-0.633 |
C10H16 |
adamantane |
15.331 |
15.930 |
-0.599 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.077 |
6.670 |
-0.593 |
F2 |
Fluorine diatomic |
0.585 |
1.160 |
-0.576 |
C2H6 |
Ethane |
3.682 |
4.226 |
-0.544 |
SiH4 |
Silane |
4.245 |
4.777 |
-0.533 |
CH3F |
Methyl fluoride |
2.020 |
2.540 |
-0.520 |
CO |
Carbon monoxide |
1.461 |
1.953 |
-0.492 |
C3H2N2 |
Malononitrile |
5.298 |
5.790 |
-0.491 |
N2 |
Nitrogen diatomic |
1.232 |
1.710 |
-0.478 |
CH3NHCH3 |
Dimethylamine |
4.975 |
5.447 |
-0.472 |
C2H6 |
Ethane |
3.763 |
4.226 |
-0.463 |
C24H12 |
Coronene |
42.037 |
42.499 |
-0.462 |
HF |
Hydrogen fluoride |
0.379 |
0.800 |
-0.421 |
C2H5F |
fluoroethane |
3.747 |
4.164 |
-0.417 |
CH4 |
Methane |
2.038 |
2.448 |
-0.410 |
C3H8 |
Propane |
5.524 |
5.921 |
-0.398 |
CH3CHO |
Acetaldehyde |
3.884 |
4.278 |
-0.394 |
B2H6 |
Diborane |
4.784 |
5.115 |
-0.331 |
H2 |
Hydrogen diatomic |
0.478 |
0.787 |
-0.309 |
C12H10 |
biphenyl |
19.383 |
19.640 |
-0.258 |
N(CH3)3 |
Trimethylamine |
6.842 |
7.076 |
-0.234 |
GeH4 |
Germane |
4.582 |
4.770 |
-0.188 |
C5H8 |
Spiropentane |
7.864 |
8.049 |
-0.185 |
H2+ |
Hydrogen cation |
0.366 |
0.469 |
-0.103 |
C5H12 |
Butane, 2-methyl- |
8.998 |
8.770 |
0.228 |
C10H8 |
Azulene |
17.042 |
15.520 |
1.522 |
CaO |
Calcium monoxide |
6.957 |
2.841 |
4.116 |