species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.886 |
|
|
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 |
5.259 |
9.113 |
-3.854 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.905 |
12.499 |
-3.595 |
PBr3 |
Phosphorus tribromide |
11.191 |
14.380 |
-3.189 |
C6H5Br |
bromobenzene |
11.525 |
14.700 |
-3.175 |
CHBr3 |
bromoform |
8.762 |
11.840 |
-3.078 |
CSe2 |
Carbon diselenide |
8.657 |
11.269 |
-2.613 |
C16H10 |
Pyrene |
27.163 |
29.720 |
-2.557 |
CH2Br2 |
dibromomethane |
6.205 |
8.680 |
-2.475 |
CS2 |
Carbon disulfide |
6.273 |
8.749 |
-2.475 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.844 |
11.301 |
-2.457 |
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 |
CCl4 |
Carbon tetrachloride |
7.863 |
10.002 |
-2.139 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.162 |
10.260 |
-2.098 |
BBr3 |
Boron tribromide |
9.272 |
11.351 |
-2.079 |
CH2CHCHCH2 |
1,3-Butadiene |
6.807 |
8.881 |
-2.074 |
BCl3 |
Borane, trichloro- |
6.645 |
8.700 |
-2.055 |
CH2Cl2 |
Methylene chloride |
4.610 |
6.659 |
-2.049 |
Cl2 |
Chlorine diatomic |
2.587 |
4.610 |
-2.023 |
HCCCl |
Chloroacetylene |
4.061 |
6.070 |
-2.008 |
CFCl3 |
Trichloromonofluoromethane |
6.261 |
8.249 |
-1.989 |
CCl3CHO |
trichloroacetaldehyde |
8.533 |
10.500 |
-1.967 |
P |
Phosphorus atom |
1.691 |
3.630 |
-1.939 |
CHCl3 |
Chloroform |
6.225 |
8.129 |
-1.905 |
CHFCl2 |
fluorodichloromethane |
4.729 |
6.611 |
-1.881 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.008 |
17.886 |
-1.878 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.537 |
8.401 |
-1.864 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.216 |
8.030 |
-1.814 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.321 |
10.120 |
-1.799 |
C5H12O |
1-Pentanol |
9.789 |
11.581 |
-1.792 |
CCl2O |
Phosgene |
5.012 |
6.790 |
-1.778 |
CHClCCl2 |
Trichloroethylene |
7.998 |
9.751 |
-1.753 |
BrCN |
Cyanogen bromide |
4.087 |
5.824 |
-1.737 |
CH3Br |
methyl bromide |
3.883 |
5.610 |
-1.727 |
CF2Cl2 |
difluorodichloromethane |
4.702 |
6.370 |
-1.669 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.481 |
8.150 |
-1.669 |
As4 |
Arsenic tetramer |
15.625 |
17.293 |
-1.668 |
CH3CHBrCH3 |
i-propyl bromide |
7.944 |
9.600 |
-1.656 |
CF3Br |
Bromotrifluoromethane |
4.023 |
5.650 |
-1.627 |
HBr |
hydrogen bromide |
1.996 |
3.616 |
-1.619 |
C2H3Cl |
Ethene, chloro- |
4.792 |
6.410 |
-1.618 |
CH2CHCHCH2 |
1,3-Butadiene |
7.300 |
8.881 |
-1.580 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.449 |
8.000 |
-1.551 |
BeH2 |
beryllium dihydride |
2.813 |
4.340 |
-1.528 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.332 |
7.830 |
-1.498 |
C2H4S |
Thiirane |
5.415 |
6.910 |
-1.495 |
C10H8 |
naphthalene |
15.909 |
17.400 |
-1.491 |
H2Se |
Hydrogen selenide |
3.281 |
4.770 |
-1.489 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.692 |
8.161 |
-1.468 |
C6H5CHO |
benzaldehyde |
11.356 |
12.800 |
-1.444 |
OCS |
Carbonyl sulfide |
3.666 |
5.090 |
-1.424 |
CH3CH2Cl |
Ethyl chloride |
5.167 |
6.590 |
-1.423 |
C6H5OCH3 |
Anisole |
11.679 |
13.100 |
-1.421 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.080 |
6.499 |
-1.419 |
CF3Cl |
Methane, chlorotrifluoro- |
3.251 |
4.650 |
-1.399 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.130 |
6.499 |
-1.369 |
CH3SCH3 |
Dimethyl sulfide |
6.186 |
7.550 |
-1.364 |
C3F8 |
perfluoropropane |
5.172 |
6.525 |
-1.353 |
C2H5Br |
Ethyl bromide |
5.945 |
7.280 |
-1.335 |
C5H5N |
Pyridine |
8.170 |
9.493 |
-1.323 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.679 |
8.000 |
-1.322 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.312 |
15.610 |
-1.298 |
C6H5OH |
phenol |
9.631 |
10.909 |
-1.278 |
C2H6O2S |
Dimethyl sulfone |
7.137 |
8.401 |
-1.264 |
CH3Cl |
Methyl chloride |
3.166 |
4.416 |
-1.250 |
O3 |
Ozone |
1.841 |
3.079 |
-1.238 |
CH3CH2CH2Br |
n-propyl bromide |
7.832 |
9.070 |
-1.238 |
C6H4O2 |
parabenzoquinone |
9.994 |
11.229 |
-1.235 |
CH2ClCH2OH |
2-Chloroethanol |
5.651 |
6.880 |
-1.230 |
C6H5CHCH2 |
Styrene |
13.185 |
14.409 |
-1.225 |
C6H5Cl |
chlorobenzene |
10.642 |
11.861 |
-1.219 |
C4H5N |
Pyrrole |
6.723 |
7.940 |
-1.217 |
H2S |
Hydrogen sulfide |
2.416 |
3.631 |
-1.215 |
C3H4N2 |
1H-Pyrazole |
6.030 |
7.230 |
-1.200 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.536 |
13.729 |
-1.193 |
C4H4O |
Furan |
6.041 |
7.230 |
-1.188 |
CH3CH2SH |
ethanethiol |
6.216 |
7.380 |
-1.164 |
HCl |
Hydrogen chloride |
1.359 |
2.515 |
-1.156 |
CHF2Cl |
difluorochloromethane |
3.309 |
4.440 |
-1.130 |
C2F6 |
hexafluoroethane |
3.568 |
4.668 |
-1.100 |
C6H6 |
Benzene |
8.862 |
9.959 |
-1.098 |
C6H5NH2 |
aniline |
10.496 |
11.581 |
-1.084 |
CH2CO |
Ketene |
3.330 |
4.400 |
-1.070 |
SF6 |
Sulfur Hexafluoride |
3.428 |
4.490 |
-1.062 |
CH3CH2CH2CN |
Butanenitrile |
7.346 |
8.400 |
-1.054 |
CH2CHCHO |
Acrolein |
5.328 |
6.379 |
-1.051 |
CH3CCH |
propyne |
4.501 |
5.550 |
-1.049 |
CHCCH2CH3 |
1-Butyne |
6.366 |
7.410 |
-1.044 |
CH3CH2SH |
ethanethiol |
6.340 |
7.380 |
-1.040 |
CF3CHF2 |
pentafluoroethane |
3.589 |
4.623 |
-1.035 |
C3H4N2 |
1H-Imidazole |
6.073 |
7.090 |
-1.017 |
C4H4S |
Thiophene |
8.008 |
9.010 |
-1.002 |
C2H2 |
Acetylene |
2.489 |
3.487 |
-0.998 |
C6H5NO2 |
Nitrobenzene |
11.262 |
12.259 |
-0.998 |
C2H8N2 |
Ethylenediamine |
6.216 |
7.200 |
-0.984 |
SO2 |
Sulfur dioxide |
2.902 |
3.882 |
-0.981 |
AsH3 |
Arsine |
4.495 |
5.468 |
-0.973 |
NO2 |
Nitrogen dioxide |
1.943 |
2.910 |
-0.967 |
SeF6 |
Selenium hexafluoride |
4.372 |
5.320 |
-0.948 |
C6H5CH3 |
toluene |
10.926 |
11.861 |
-0.934 |
C6H12 |
Cyclohexane |
10.067 |
11.000 |
-0.933 |
N2H4 |
Hydrazine |
2.530 |
3.460 |
-0.930 |
NF3 |
Nitrogen trifluoride |
1.884 |
2.810 |
-0.926 |
C2N2 |
Cyanogen |
4.090 |
5.015 |
-0.925 |
CH3SH |
Methanethiol |
4.272 |
5.186 |
-0.915 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.066 |
7.969 |
-0.904 |
CH3CH2COOH |
Propanoic Acid |
6.063 |
6.960 |
-0.897 |
CH2CHCHO |
Acrolein |
5.490 |
6.379 |
-0.890 |
C5H8O |
Cyclopentanone |
8.374 |
9.250 |
-0.876 |
CH3NO2 |
Methane, nitro- |
3.925 |
4.800 |
-0.875 |
C4H2 |
Diacetylene |
5.942 |
6.811 |
-0.869 |
F2SO |
Thionyl Fluoride |
3.064 |
3.927 |
-0.862 |
SO3 |
Sulfur trioxide |
3.435 |
4.297 |
-0.862 |
C6H10O |
cyclohexanone |
10.200 |
11.061 |
-0.861 |
CF4 |
Carbon tetrafluoride |
1.972 |
2.824 |
-0.853 |
NH2CH2CH2CH3 |
1-Propanamine |
6.851 |
7.700 |
-0.849 |
N2O |
Nitrous oxide |
2.152 |
2.998 |
-0.846 |
C2H4 |
Ethylene |
3.346 |
4.188 |
-0.841 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.933 |
7.769 |
-0.836 |
C2H6O2 |
1,2-Ethanediol |
4.875 |
5.710 |
-0.835 |
C6H12 |
hex-1-ene |
10.822 |
11.650 |
-0.828 |
C5H10O |
3-Pentanone |
9.105 |
9.930 |
-0.825 |
C6H15N |
triethylamine |
12.567 |
13.380 |
-0.812 |
CH3COOH |
Acetic acid |
4.339 |
5.149 |
-0.811 |
CH3COCH2CH3 |
2-Butanone |
7.390 |
8.190 |
-0.800 |
C3H7NO |
dimethylformamide |
7.020 |
7.809 |
-0.789 |
CH2CHCH2CH2CH3 |
1-pentene |
8.863 |
9.650 |
-0.786 |
CHF3 |
Methane, trifluoro- |
2.014 |
2.801 |
-0.786 |
GeF4 |
Germanium tetrafluoride |
3.271 |
4.050 |
-0.779 |
C9H20 |
Nonane |
16.601 |
17.370 |
-0.769 |
C6H12 |
Cyclohexane |
10.234 |
11.000 |
-0.766 |
C3H8O3 |
1,2,3-Propanetriol |
7.101 |
7.860 |
-0.758 |
C4H10O |
Methyl propyl ether |
8.106 |
8.860 |
-0.754 |
C3F6 |
hexafluoropropene |
5.086 |
5.838 |
-0.753 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.300 |
8.049 |
-0.750 |
CH3CH2NH2 |
Ethylamine |
5.121 |
5.870 |
-0.748 |
PF5 |
Phosphorus pentafluoride |
2.904 |
3.650 |
-0.746 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.139 |
7.880 |
-0.742 |
CHONH2 |
formamide |
3.342 |
4.080 |
-0.738 |
C2H4O |
Ethylene oxide |
3.693 |
4.431 |
-0.737 |
CHONH2 |
formamide |
3.342 |
4.080 |
-0.737 |
C3H6 |
Cyclopropane |
4.907 |
5.640 |
-0.733 |
CH2F2 |
Methane, difluoro- |
2.029 |
2.761 |
-0.732 |
C5H10O |
2-Pentanone |
9.198 |
9.930 |
-0.731 |
C2H5CN |
ethyl cyanide |
5.509 |
6.240 |
-0.731 |
CH3OCHO |
methyl formate |
4.324 |
5.050 |
-0.726 |
CHOCH2CH2CH3 |
Butanal |
7.461 |
8.180 |
-0.718 |
CH2CHCH3 |
Propene |
5.280 |
5.990 |
-0.709 |
HCOOC2H5 |
Ethyl formate |
6.179 |
6.880 |
-0.701 |
CH2CHCH2CH3 |
1-Butene |
7.134 |
7.830 |
-0.696 |
CH3COOCH3 |
methyl acetate |
6.115 |
6.811 |
-0.696 |
CH3OCH3 |
Dimethyl ether |
4.475 |
5.160 |
-0.685 |
CH3CONH2 |
Acetamide |
4.985 |
5.670 |
-0.684 |
CH3CH2OH |
Ethanol |
4.430 |
5.112 |
-0.683 |
CH3CH2CHO |
Propanal |
5.672 |
6.350 |
-0.677 |
HCN |
Hydrogen cyanide |
1.918 |
2.593 |
-0.676 |
CH2CHCH2CH2CH3 |
1-pentene |
8.975 |
9.650 |
-0.675 |
C3H7ONO |
Propyl nitrite |
7.832 |
8.500 |
-0.668 |
C3H5Cl |
1-Propene, 3-chloro- |
6.733 |
7.400 |
-0.667 |
HCOOH |
Formic acid |
2.660 |
3.319 |
-0.659 |
C4H8O2 |
Ethyl acetate |
7.962 |
8.620 |
-0.658 |
NH3 |
Ammonia |
1.445 |
2.103 |
-0.657 |
CH2CCH2 |
allene |
5.037 |
5.690 |
-0.653 |
C10H22 |
Decane |
18.454 |
19.100 |
-0.646 |
H2CO |
Formaldehyde |
2.135 |
2.770 |
-0.635 |
BF3 |
Borane, trifluoro- |
1.789 |
2.420 |
-0.631 |
C3H6O3 |
1,3,5-Trioxane |
6.390 |
7.020 |
-0.629 |
C6H5CN |
phenyl cyanide |
11.355 |
11.981 |
-0.625 |
O2 |
Oxygen diatomic |
0.951 |
1.562 |
-0.611 |
CH3OH |
Methyl alcohol |
2.599 |
3.210 |
-0.611 |
H2O |
Water |
0.893 |
1.501 |
-0.608 |
C5H12 |
Pentane |
9.274 |
9.879 |
-0.606 |
HCOOH |
Formic acid |
2.715 |
3.319 |
-0.605 |
CO2 |
Carbon dioxide |
1.903 |
2.507 |
-0.604 |
CH3COCH3 |
Acetone |
5.681 |
6.270 |
-0.589 |
C4H10O |
1-Butanol |
7.982 |
8.570 |
-0.588 |
SiH4 |
Silane |
4.196 |
4.777 |
-0.581 |
Si2H6 |
disilane |
8.829 |
9.410 |
-0.581 |
CH3NH2 |
methyl amine |
3.196 |
3.754 |
-0.558 |
CH3CH2CH2CH3 |
Butane |
7.475 |
8.020 |
-0.544 |
C6H14 |
Hexane |
11.091 |
11.630 |
-0.539 |
F2 |
Fluorine diatomic |
0.626 |
1.160 |
-0.535 |
CH3CN |
Acetonitrile |
3.746 |
4.280 |
-0.534 |
C4H10O |
Ethoxy ethane |
8.201 |
8.730 |
-0.529 |
C4H8O2 |
1,4-Dioxane |
7.902 |
8.430 |
-0.528 |
PH3 |
Phosphine |
3.711 |
4.237 |
-0.526 |
C3H7OC3H7 |
di-n-propyl ether |
11.695 |
12.219 |
-0.524 |
CH3CH(CH3)CH3 |
Isobutane |
7.504 |
8.009 |
-0.506 |
C3H7OH |
1-Propanol |
6.176 |
6.670 |
-0.493 |
CH3F |
Methyl fluoride |
2.054 |
2.540 |
-0.486 |
C8H18 |
Octane |
14.756 |
15.239 |
-0.483 |
C3H7OH |
1-Propanol |
6.190 |
6.670 |
-0.480 |
C7H16 |
heptane |
12.919 |
13.371 |
-0.452 |
C2H5SC2H5 |
Diethyl sulfide |
10.097 |
10.549 |
-0.452 |
C6F6 |
hexafluorobenzene |
9.131 |
9.580 |
-0.449 |
C2H6 |
Ethane |
3.792 |
4.226 |
-0.434 |
C3H7OC3H7 |
di-n-propyl ether |
11.799 |
12.219 |
-0.420 |
N2 |
Nitrogen diatomic |
1.299 |
1.710 |
-0.411 |
CO |
Carbon monoxide |
1.543 |
1.953 |
-0.410 |
C10H16 |
adamantane |
15.531 |
15.930 |
-0.399 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.274 |
6.670 |
-0.396 |
HF |
Hydrogen fluoride |
0.416 |
0.800 |
-0.385 |
C3H2N2 |
Malononitrile |
5.425 |
5.790 |
-0.365 |
C2H6 |
Ethane |
3.876 |
4.226 |
-0.350 |
CH4 |
Methane |
2.102 |
2.448 |
-0.346 |
CH3NHCH3 |
Dimethylamine |
5.108 |
5.447 |
-0.339 |
C2H5F |
fluoroethane |
3.840 |
4.164 |
-0.324 |
H2 |
Hydrogen diatomic |
0.480 |
0.787 |
-0.308 |
CH3CHO |
Acetaldehyde |
4.006 |
4.278 |
-0.272 |
C24H12 |
Coronene |
42.239 |
42.499 |
-0.261 |
B2H6 |
Diborane |
4.856 |
5.115 |
-0.260 |
C3H8 |
Propane |
5.686 |
5.921 |
-0.236 |
C12H10 |
biphenyl |
19.520 |
19.640 |
-0.120 |
H2+ |
Hydrogen cation |
0.359 |
0.469 |
-0.110 |
N(CH3)3 |
Trimethylamine |
7.039 |
7.076 |
-0.037 |
GeH4 |
Germane |
4.782 |
4.770 |
0.012 |
C5H8 |
Spiropentane |
8.066 |
8.049 |
0.016 |
C5H12 |
Butane, 2-methyl- |
9.240 |
8.770 |
0.470 |
C10H8 |
Azulene |
17.250 |
15.520 |
1.730 |
CaO |
Calcium monoxide |
6.286 |
2.841 |
3.446 |