species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.778 |
|
|
K |
Potassium atom |
36.833 |
43.400 |
-6.567 |
C60 |
Buckminsterfullerene |
73.811 |
79.000 |
-5.189 |
ClF3 |
Chlorine trifluoride |
3.020 |
7.483 |
-4.464 |
ClF3 |
Chlorine trifluoride |
3.497 |
7.483 |
-3.987 |
SiH3Cl |
chlorosilane |
5.154 |
9.113 |
-3.959 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.789 |
12.499 |
-3.710 |
C6H5Br |
bromobenzene |
11.449 |
14.700 |
-3.251 |
PBr3 |
Phosphorus tribromide |
11.191 |
14.380 |
-3.189 |
CHBr3 |
bromoform |
8.751 |
11.840 |
-3.089 |
C16H10 |
Pyrene |
27.006 |
29.720 |
-2.714 |
CSe2 |
Carbon diselenide |
8.657 |
11.269 |
-2.613 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.721 |
11.301 |
-2.580 |
CH2Br2 |
dibromomethane |
6.177 |
8.680 |
-2.503 |
CS2 |
Carbon disulfide |
6.273 |
8.749 |
-2.475 |
AsCl3 |
Arsenous trichloride |
9.037 |
11.370 |
-2.333 |
Br2 |
Bromine diatomic |
4.163 |
6.431 |
-2.268 |
Cl2CS |
Thiophosgene |
7.414 |
9.573 |
-2.159 |
CH2CHCHCH2 |
1,3-Butadiene |
6.723 |
8.881 |
-2.158 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.121 |
10.260 |
-2.140 |
CCl4 |
Carbon tetrachloride |
7.863 |
10.002 |
-2.139 |
C14H10 |
Anthracene |
24.577 |
26.700 |
-2.123 |
BBr3 |
Boron tribromide |
9.272 |
11.351 |
-2.079 |
CH2Cl2 |
Methylene chloride |
4.580 |
6.659 |
-2.079 |
BCl3 |
Borane, trichloro- |
6.645 |
8.700 |
-2.055 |
HCCCl |
Chloroacetylene |
4.038 |
6.070 |
-2.032 |
Cl2 |
Chlorine diatomic |
2.587 |
4.610 |
-2.023 |
CFCl3 |
Trichloromonofluoromethane |
6.261 |
8.249 |
-1.989 |
CCl3CHO |
trichloroacetaldehyde |
8.517 |
10.500 |
-1.983 |
C5H12O |
1-Pentanol |
9.625 |
11.581 |
-1.956 |
P |
Phosphorus atom |
1.691 |
3.630 |
-1.939 |
CHCl3 |
Chloroform |
6.211 |
8.129 |
-1.919 |
CHFCl2 |
fluorodichloromethane |
4.713 |
6.611 |
-1.898 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.507 |
8.401 |
-1.894 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.008 |
17.886 |
-1.878 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.183 |
8.030 |
-1.847 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.282 |
10.120 |
-1.838 |
CCl2O |
Phosgene |
5.012 |
6.790 |
-1.778 |
CH3Br |
methyl bromide |
3.839 |
5.610 |
-1.771 |
CHClCCl2 |
Trichloroethylene |
7.982 |
9.751 |
-1.768 |
CH3CHBrCH3 |
i-propyl bromide |
7.857 |
9.600 |
-1.743 |
BrCN |
Cyanogen bromide |
4.087 |
5.824 |
-1.737 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.451 |
8.150 |
-1.699 |
CH2CHCHCH2 |
1,3-Butadiene |
7.208 |
8.881 |
-1.673 |
CF2Cl2 |
difluorodichloromethane |
4.702 |
6.370 |
-1.669 |
As4 |
Arsenic tetramer |
15.625 |
17.293 |
-1.668 |
C2H3Cl |
Ethene, chloro- |
4.743 |
6.410 |
-1.667 |
HBr |
hydrogen bromide |
1.965 |
3.616 |
-1.651 |
CF3Br |
Bromotrifluoromethane |
4.023 |
5.650 |
-1.627 |
C10H8 |
naphthalene |
15.789 |
17.400 |
-1.611 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.392 |
8.000 |
-1.608 |
BeH2 |
beryllium dihydride |
2.791 |
4.340 |
-1.550 |
C6H5OCH3 |
Anisole |
11.553 |
13.100 |
-1.547 |
C2H4S |
Thiirane |
5.368 |
6.910 |
-1.542 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.299 |
7.830 |
-1.531 |
C6H5CHO |
benzaldehyde |
11.270 |
12.800 |
-1.530 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.639 |
8.161 |
-1.521 |
H2Se |
Hydrogen selenide |
3.250 |
4.770 |
-1.520 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.101 |
15.610 |
-1.509 |
CH3CH2Cl |
Ethyl chloride |
5.098 |
6.590 |
-1.491 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.024 |
6.499 |
-1.476 |
CH3SCH3 |
Dimethyl sulfide |
6.096 |
7.550 |
-1.454 |
OCS |
Carbonyl sulfide |
3.666 |
5.090 |
-1.424 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.077 |
6.499 |
-1.423 |
C2H5Br |
Ethyl bromide |
5.878 |
7.280 |
-1.402 |
CF3Cl |
Methane, chlorotrifluoro- |
3.251 |
4.650 |
-1.399 |
C5H5N |
Pyridine |
8.097 |
9.493 |
-1.396 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.622 |
8.000 |
-1.378 |
C6H5OH |
phenol |
9.535 |
10.909 |
-1.374 |
C3F8 |
perfluoropropane |
5.172 |
6.525 |
-1.353 |
C2H6O2S |
Dimethyl sulfone |
7.052 |
8.401 |
-1.348 |
C6H5CHCH2 |
Styrene |
13.070 |
14.409 |
-1.339 |
CH3CH2CH2Br |
n-propyl bromide |
7.737 |
9.070 |
-1.332 |
H2S |
Hydrogen sulfide |
2.319 |
3.631 |
-1.312 |
CH2ClCH2OH |
2-Chloroethanol |
5.569 |
6.880 |
-1.311 |
C4H5N |
Pyrrole |
6.638 |
7.940 |
-1.302 |
CH3Cl |
Methyl chloride |
3.120 |
4.416 |
-1.296 |
C6H5Cl |
chlorobenzene |
10.565 |
11.861 |
-1.296 |
C6H4O2 |
parabenzoquinone |
9.943 |
11.229 |
-1.287 |
CH3CH2SH |
ethanethiol |
6.106 |
7.380 |
-1.273 |
C3H4N2 |
1H-Pyrazole |
5.963 |
7.230 |
-1.267 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.473 |
13.729 |
-1.256 |
C4H4O |
Furan |
5.977 |
7.230 |
-1.253 |
O3 |
Ozone |
1.841 |
3.079 |
-1.238 |
HCl |
Hydrogen chloride |
1.306 |
2.515 |
-1.209 |
C6H5NH2 |
aniline |
10.384 |
11.581 |
-1.196 |
C6H6 |
Benzene |
8.771 |
9.959 |
-1.189 |
CHF2Cl |
difluorochloromethane |
3.292 |
4.440 |
-1.147 |
CH3CH2SH |
ethanethiol |
6.237 |
7.380 |
-1.143 |
CH3CH2CH2CN |
Butanenitrile |
7.259 |
8.400 |
-1.141 |
CHCCH2CH3 |
1-Butyne |
6.281 |
7.410 |
-1.129 |
CH3CCH |
propyne |
4.437 |
5.550 |
-1.113 |
CH2CHCHO |
Acrolein |
5.273 |
6.379 |
-1.107 |
C2F6 |
hexafluoroethane |
3.568 |
4.668 |
-1.100 |
CH2CO |
Ketene |
3.301 |
4.400 |
-1.099 |
C2H8N2 |
Ethylenediamine |
6.102 |
7.200 |
-1.099 |
C3H4N2 |
1H-Imidazole |
6.006 |
7.090 |
-1.084 |
C4H4S |
Thiophene |
7.942 |
9.010 |
-1.068 |
C6H5NO2 |
Nitrobenzene |
11.196 |
12.259 |
-1.063 |
SF6 |
Sulfur Hexafluoride |
3.428 |
4.490 |
-1.062 |
CF3CHF2 |
pentafluoroethane |
3.574 |
4.623 |
-1.049 |
C6H12 |
Cyclohexane |
9.952 |
11.000 |
-1.048 |
C6H5CH3 |
toluene |
10.815 |
11.861 |
-1.045 |
C2H2 |
Acetylene |
2.444 |
3.487 |
-1.043 |
C9H20 |
Nonane |
16.332 |
17.370 |
-1.038 |
N2H4 |
Hydrazine |
2.434 |
3.460 |
-1.026 |
AsH3 |
Arsine |
4.446 |
5.468 |
-1.022 |
C6H15N |
triethylamine |
12.365 |
13.380 |
-1.015 |
CH3SH |
Methanethiol |
4.183 |
5.186 |
-1.003 |
C6H12 |
hex-1-ene |
10.661 |
11.650 |
-0.990 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.981 |
7.969 |
-0.988 |
SO2 |
Sulfur dioxide |
2.902 |
3.882 |
-0.981 |
CH3CH2COOH |
Propanoic Acid |
5.983 |
6.960 |
-0.977 |
NH2CH2CH2CH3 |
1-Propanamine |
6.731 |
7.700 |
-0.968 |
NO2 |
Nitrogen dioxide |
1.943 |
2.910 |
-0.967 |
C6H10O |
cyclohexanone |
10.105 |
11.061 |
-0.955 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.815 |
7.769 |
-0.955 |
C5H8O |
Cyclopentanone |
8.299 |
9.250 |
-0.950 |
C5H10O |
3-Pentanone |
8.981 |
9.930 |
-0.949 |
SeF6 |
Selenium hexafluoride |
4.372 |
5.320 |
-0.948 |
CH2CHCHO |
Acrolein |
5.432 |
6.379 |
-0.947 |
C10H22 |
Decane |
18.155 |
19.100 |
-0.945 |
C2H6O2 |
1,2-Ethanediol |
4.775 |
5.710 |
-0.935 |
NF3 |
Nitrogen trifluoride |
1.884 |
2.810 |
-0.926 |
C2N2 |
Cyanogen |
4.090 |
5.015 |
-0.925 |
C4H2 |
Diacetylene |
5.896 |
6.811 |
-0.915 |
CH3NO2 |
Methane, nitro- |
3.887 |
4.800 |
-0.913 |
CH2CHCH2CH2CH3 |
1-pentene |
8.738 |
9.650 |
-0.911 |
C2H4 |
Ethylene |
3.283 |
4.188 |
-0.904 |
CH3COCH2CH3 |
2-Butanone |
7.294 |
8.190 |
-0.896 |
C4H10O |
Methyl propyl ether |
7.968 |
8.860 |
-0.892 |
C3H8O3 |
1,2,3-Propanetriol |
6.971 |
7.860 |
-0.889 |
C3H7NO |
dimethylformamide |
6.924 |
7.809 |
-0.885 |
C6H12 |
Cyclohexane |
10.117 |
11.000 |
-0.883 |
CH3COOH |
Acetic acid |
4.283 |
5.149 |
-0.867 |
C5H10 |
Cyclopentane |
8.306 |
9.170 |
-0.863 |
F2SO |
Thionyl Fluoride |
3.064 |
3.927 |
-0.862 |
SO3 |
Sulfur trioxide |
3.435 |
4.297 |
-0.862 |
C5H10O |
2-Pentanone |
9.076 |
9.930 |
-0.854 |
CF4 |
Carbon tetrafluoride |
1.972 |
2.824 |
-0.853 |
N2O |
Nitrous oxide |
2.152 |
2.998 |
-0.846 |
CH3CH2NH2 |
Ethylamine |
5.026 |
5.870 |
-0.843 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.039 |
7.880 |
-0.841 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.216 |
8.049 |
-0.834 |
CHOCH2CH2CH3 |
Butanal |
7.359 |
8.180 |
-0.821 |
CH2CHCH2CH2CH3 |
1-pentene |
8.843 |
9.650 |
-0.807 |
CH2CHCH2CH3 |
1-Butene |
7.028 |
7.830 |
-0.802 |
CHF3 |
Methane, trifluoro- |
1.999 |
2.801 |
-0.801 |
C3H6 |
Cyclopropane |
4.844 |
5.640 |
-0.796 |
CHONH2 |
formamide |
3.287 |
4.080 |
-0.793 |
CHONH2 |
formamide |
3.287 |
4.080 |
-0.793 |
CH2CHCH3 |
Propene |
5.198 |
5.990 |
-0.792 |
C2H5CN |
ethyl cyanide |
5.448 |
6.240 |
-0.792 |
CH3OCHO |
methyl formate |
4.260 |
5.050 |
-0.791 |
C2H4O |
Ethylene oxide |
3.642 |
4.431 |
-0.788 |
Si2H6 |
disilane |
8.624 |
9.410 |
-0.786 |
HCOOC2H5 |
Ethyl formate |
6.096 |
6.880 |
-0.785 |
CH3COOCH3 |
methyl acetate |
6.029 |
6.811 |
-0.781 |
GeF4 |
Germanium tetrafluoride |
3.271 |
4.050 |
-0.779 |
CH3OCH3 |
Dimethyl ether |
4.381 |
5.160 |
-0.779 |
CH3CH2OH |
Ethanol |
4.343 |
5.112 |
-0.769 |
CH2F2 |
Methane, difluoro- |
1.996 |
2.761 |
-0.765 |
C4H8O2 |
Ethyl acetate |
7.860 |
8.620 |
-0.760 |
C5H12 |
Pentane |
9.120 |
9.879 |
-0.760 |
CH3CONH2 |
Acetamide |
4.914 |
5.670 |
-0.756 |
C3H7ONO |
Propyl nitrite |
7.746 |
8.500 |
-0.754 |
CH3CH2CHO |
Propanal |
5.597 |
6.350 |
-0.753 |
C3F6 |
hexafluoropropene |
5.086 |
5.838 |
-0.753 |
PF5 |
Phosphorus pentafluoride |
2.904 |
3.650 |
-0.746 |
NH3 |
Ammonia |
1.363 |
2.103 |
-0.739 |
C3H5Cl |
1-Propene, 3-chloro- |
6.662 |
7.400 |
-0.738 |
SiH4 |
Silane |
4.049 |
4.777 |
-0.728 |
C4H10O |
1-Butanol |
7.846 |
8.570 |
-0.724 |
C8H18 |
Octane |
14.517 |
15.239 |
-0.722 |
C6H14 |
Hexane |
10.909 |
11.630 |
-0.720 |
CH2CCH2 |
allene |
4.977 |
5.690 |
-0.713 |
C3H6O3 |
1,3,5-Trioxane |
6.309 |
7.020 |
-0.711 |
C3H7OC3H7 |
di-n-propyl ether |
11.518 |
12.219 |
-0.702 |
HCOOH |
Formic acid |
2.620 |
3.319 |
-0.699 |
C6H5CN |
phenyl cyanide |
11.284 |
11.981 |
-0.697 |
HCN |
Hydrogen cyanide |
1.903 |
2.593 |
-0.690 |
H2O |
Water |
0.814 |
1.501 |
-0.687 |
CH3OH |
Methyl alcohol |
2.524 |
3.210 |
-0.686 |
CH3CH2CH2CH3 |
Butane |
7.349 |
8.020 |
-0.671 |
H2CO |
Formaldehyde |
2.099 |
2.770 |
-0.671 |
C7H16 |
heptane |
12.708 |
13.371 |
-0.662 |
C4H10O |
Ethoxy ethane |
8.070 |
8.730 |
-0.659 |
CH3COCH3 |
Acetone |
5.613 |
6.270 |
-0.657 |
CH3NH2 |
methyl amine |
3.108 |
3.754 |
-0.645 |
PH3 |
Phosphine |
3.595 |
4.237 |
-0.642 |
HCOOH |
Formic acid |
2.679 |
3.319 |
-0.640 |
BF3 |
Borane, trifluoro- |
1.789 |
2.420 |
-0.631 |
CH3CH(CH3)CH3 |
Isobutane |
7.381 |
8.009 |
-0.628 |
C4H8O2 |
1,4-Dioxane |
7.812 |
8.430 |
-0.618 |
O2 |
Oxygen diatomic |
0.951 |
1.562 |
-0.611 |
C3H7OC3H7 |
di-n-propyl ether |
11.614 |
12.219 |
-0.606 |
CO2 |
Carbon dioxide |
1.903 |
2.507 |
-0.604 |
C3H7OH |
1-Propanol |
6.067 |
6.670 |
-0.603 |
C2H5SC2H5 |
Diethyl sulfide |
9.954 |
10.549 |
-0.595 |
C3H7OH |
1-Propanol |
6.080 |
6.670 |
-0.590 |
CH3CN |
Acetonitrile |
3.708 |
4.280 |
-0.572 |
F2 |
Fluorine diatomic |
0.626 |
1.160 |
-0.535 |
CH3F |
Methyl fluoride |
2.005 |
2.540 |
-0.535 |
C10H16 |
adamantane |
15.404 |
15.930 |
-0.526 |
C2H6 |
Ethane |
3.712 |
4.226 |
-0.514 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.171 |
6.670 |
-0.499 |
C24H12 |
Coronene |
42.049 |
42.499 |
-0.450 |
C6F6 |
hexafluorobenzene |
9.131 |
9.580 |
-0.449 |
CH3NHCH3 |
Dimethylamine |
5.000 |
5.447 |
-0.448 |
C2H6 |
Ethane |
3.797 |
4.226 |
-0.430 |
HF |
Hydrogen fluoride |
0.372 |
0.800 |
-0.428 |
N2 |
Nitrogen diatomic |
1.299 |
1.710 |
-0.411 |
CO |
Carbon monoxide |
1.543 |
1.953 |
-0.410 |
CH4 |
Methane |
2.039 |
2.448 |
-0.409 |
C3H2N2 |
Malononitrile |
5.401 |
5.790 |
-0.389 |
C2H5F |
fluoroethane |
3.777 |
4.164 |
-0.387 |
C3H8 |
Propane |
5.585 |
5.921 |
-0.336 |
CH3CHO |
Acetaldehyde |
3.956 |
4.278 |
-0.322 |
B2H6 |
Diborane |
4.805 |
5.115 |
-0.310 |
C12H10 |
biphenyl |
19.354 |
19.640 |
-0.286 |
N(CH3)3 |
Trimethylamine |
6.903 |
7.076 |
-0.172 |
GeH4 |
Germane |
4.703 |
4.770 |
-0.067 |
C5H8 |
Spiropentane |
7.995 |
8.049 |
-0.055 |
C5H12 |
Butane, 2-methyl- |
9.092 |
8.770 |
0.322 |
C10H8 |
Azulene |
17.120 |
15.520 |
1.600 |
CaO |
Calcium monoxide |
6.286 |
2.841 |
3.446 |