species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.908 |
|
|
ClF3 |
Chlorine trifluoride |
3.354 |
7.483 |
-4.130 |
SiH3Cl |
chlorosilane |
5.100 |
9.113 |
-4.013 |
Na |
Sodium atom |
20.162 |
24.110 |
-3.947 |
Li |
Lithium atom |
20.436 |
24.330 |
-3.894 |
ClF3 |
Chlorine trifluoride |
3.763 |
7.483 |
-3.720 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.935 |
10.000 |
-3.065 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.010 |
10.000 |
-2.990 |
C6H5Br |
bromobenzene |
11.716 |
14.700 |
-2.984 |
C60 |
Buckminsterfullerene |
76.068 |
79.000 |
-2.932 |
TiCl4 |
Titanium tetrachloride |
12.162 |
15.001 |
-2.838 |
CHBr3 |
bromoform |
9.225 |
11.840 |
-2.615 |
PBr3 |
Phosphorus tribromide |
11.908 |
14.380 |
-2.472 |
CSe2 |
Carbon diselenide |
8.855 |
11.269 |
-2.415 |
CS2 |
Carbon disulfide |
6.390 |
8.749 |
-2.359 |
CH2Br2 |
dibromomethane |
6.457 |
8.680 |
-2.223 |
HI |
Hydrogen iodide |
3.265 |
5.453 |
-2.188 |
Br2 |
Bromine diatomic |
4.379 |
6.431 |
-2.053 |
CH2CHCHCH2 |
1,3-Butadiene |
6.828 |
8.881 |
-2.052 |
C16H10 |
Pyrene |
27.692 |
29.720 |
-2.028 |
HCCCl |
Chloroacetylene |
4.047 |
6.070 |
-2.023 |
BCl3 |
Borane, trichloro- |
6.730 |
8.700 |
-1.970 |
C2H3Br |
vinyl bromide |
5.634 |
7.590 |
-1.956 |
P |
Phosphorus atom |
1.682 |
3.630 |
-1.948 |
Cl2CS |
Thiophosgene |
7.634 |
9.573 |
-1.939 |
CH2Cl2 |
Methylene chloride |
4.727 |
6.659 |
-1.932 |
CH3I |
methyl iodide |
5.394 |
7.325 |
-1.931 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.372 |
10.260 |
-1.888 |
Cl2 |
Chlorine diatomic |
2.740 |
4.610 |
-1.870 |
BBr3 |
Boron tribromide |
9.498 |
11.351 |
-1.853 |
AsCl3 |
Arsenous trichloride |
9.518 |
11.370 |
-1.853 |
CCl4 |
Carbon tetrachloride |
8.217 |
10.002 |
-1.785 |
CHFCl2 |
fluorodichloromethane |
4.877 |
6.611 |
-1.733 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.707 |
8.401 |
-1.694 |
CHCl3 |
Chloroform |
6.453 |
8.129 |
-1.677 |
BrCN |
Cyanogen bromide |
4.156 |
5.824 |
-1.668 |
CCl3CHO |
trichloroacetaldehyde |
8.835 |
10.500 |
-1.666 |
CH3Br |
methyl bromide |
3.955 |
5.610 |
-1.655 |
HBr |
hydrogen bromide |
1.991 |
3.616 |
-1.624 |
CH3CHBrCH3 |
i-propyl bromide |
7.997 |
9.600 |
-1.603 |
C14H10 |
Anthracene |
25.192 |
26.700 |
-1.508 |
H2Se |
Hydrogen selenide |
3.277 |
4.770 |
-1.493 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.508 |
8.000 |
-1.492 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.119 |
15.610 |
-1.491 |
CF2Cl2 |
difluorodichloromethane |
4.897 |
6.370 |
-1.473 |
Cl |
Chlorine atom |
0.726 |
2.180 |
-1.454 |
CF3Br |
Bromotrifluoromethane |
4.199 |
5.650 |
-1.451 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.439 |
17.886 |
-1.447 |
GeCl4 |
Germanium Tetrachloride |
11.062 |
12.490 |
-1.428 |
C2H4S |
Thiirane |
5.493 |
6.910 |
-1.417 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.122 |
6.499 |
-1.377 |
OCS |
Carbonyl sulfide |
3.726 |
5.090 |
-1.364 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.150 |
6.499 |
-1.350 |
CH3SCH3 |
Dimethyl sulfide |
6.202 |
7.550 |
-1.348 |
C6H5OCH3 |
Anisole |
11.775 |
13.100 |
-1.325 |
C6H5CHO |
benzaldehyde |
11.500 |
12.800 |
-1.301 |
H2S |
Hydrogen sulfide |
2.332 |
3.631 |
-1.298 |
C2H5Br |
Ethyl bromide |
6.005 |
7.280 |
-1.275 |
CF3Cl |
Methane, chlorotrifluoro- |
3.377 |
4.650 |
-1.273 |
N2O4 |
Dinitrogen tetroxide |
5.222 |
6.495 |
-1.273 |
C10H8 |
naphthalene |
16.139 |
17.400 |
-1.261 |
CH3Cl |
Methyl chloride |
3.184 |
4.416 |
-1.231 |
C6H5F |
Fluorobenzene |
8.979 |
10.200 |
-1.221 |
CH2ClCH2OH |
2-Chloroethanol |
5.668 |
6.880 |
-1.212 |
CH3CH2SH |
ethanethiol |
6.177 |
7.380 |
-1.203 |
CH2FCl |
fluorochloromethane |
3.314 |
4.509 |
-1.195 |
HCl |
Hydrogen chloride |
1.322 |
2.515 |
-1.193 |
C4H5N |
Pyrrole |
6.752 |
7.940 |
-1.188 |
C6H5OH |
phenol |
9.724 |
10.909 |
-1.185 |
CH3CH2CH2Br |
n-propyl bromide |
7.903 |
9.070 |
-1.167 |
O3 |
Ozone |
1.921 |
3.079 |
-1.158 |
C4H4O |
Furan |
6.086 |
7.230 |
-1.144 |
Ar |
Argon atom |
0.525 |
1.664 |
-1.139 |
C3F8 |
perfluoropropane |
5.399 |
6.525 |
-1.126 |
CH3CCH |
propyne |
4.432 |
5.550 |
-1.118 |
CH3CH2CH2CN |
Butanenitrile |
7.295 |
8.400 |
-1.105 |
CHCCH2CH3 |
1-Butyne |
6.310 |
7.410 |
-1.100 |
C6H5Cl |
chlorobenzene |
10.774 |
11.861 |
-1.086 |
CH3CH2SH |
ethanethiol |
6.303 |
7.380 |
-1.077 |
CH2CO |
Ketene |
3.336 |
4.400 |
-1.063 |
C2H6O2S |
Dimethyl sulfone |
7.340 |
8.401 |
-1.061 |
C6H5CHCH2 |
Styrene |
13.353 |
14.409 |
-1.056 |
C6H4O2 |
parabenzoquinone |
10.177 |
11.229 |
-1.052 |
CHF2Cl |
difluorochloromethane |
3.389 |
4.440 |
-1.050 |
C2H8N2 |
Ethylenediamine |
6.163 |
7.200 |
-1.037 |
C2H2 |
Acetylene |
2.455 |
3.487 |
-1.032 |
C6H6 |
Benzene |
8.929 |
9.959 |
-1.031 |
AsH3 |
Arsine |
4.453 |
5.468 |
-1.016 |
CH2CHCHO |
Acrolein |
5.367 |
6.379 |
-1.012 |
C6H12 |
Cyclohexane |
10.009 |
11.000 |
-0.991 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.743 |
13.729 |
-0.986 |
C3H4N2 |
1H-Imidazole |
6.116 |
7.090 |
-0.974 |
Si2H6 |
disilane |
8.441 |
9.410 |
-0.968 |
C9H20 |
Nonane |
16.412 |
17.370 |
-0.959 |
C2F6 |
hexafluoroethane |
3.717 |
4.668 |
-0.951 |
N2H4 |
Hydrazine |
2.512 |
3.460 |
-0.949 |
NH2CH2CH2CH3 |
1-Propanamine |
6.762 |
7.700 |
-0.938 |
C6H12 |
hex-1-ene |
10.714 |
11.650 |
-0.936 |
C6H15N |
triethylamine |
12.448 |
13.380 |
-0.932 |
CH3SH |
Methanethiol |
4.256 |
5.186 |
-0.930 |
CF3CHF2 |
pentafluoroethane |
3.694 |
4.623 |
-0.929 |
NO2 |
Nitrogen dioxide |
1.993 |
2.910 |
-0.918 |
SO2 |
Sulfur dioxide |
2.975 |
3.882 |
-0.907 |
C6H5CH3 |
toluene |
10.966 |
11.861 |
-0.895 |
CH3CH2COOH |
Propanoic Acid |
6.073 |
6.960 |
-0.887 |
C2H4 |
Ethylene |
3.303 |
4.188 |
-0.884 |
C2N2 |
Cyanogen |
4.136 |
5.015 |
-0.879 |
CH2CHCHO |
Acrolein |
5.505 |
6.379 |
-0.874 |
C4H2 |
Diacetylene |
5.938 |
6.811 |
-0.873 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.678 |
4.549 |
-0.872 |
C5H10O |
3-Pentanone |
9.061 |
9.930 |
-0.869 |
CH2CHCH2CH2CH3 |
1-pentene |
8.783 |
9.650 |
-0.867 |
SiH4 |
Silane |
3.912 |
4.777 |
-0.866 |
C5H8O |
Cyclopentanone |
8.387 |
9.250 |
-0.863 |
C3H7NO |
dimethylformamide |
6.949 |
7.809 |
-0.861 |
C3H8O2 |
Methane, dimethoxy- |
6.840 |
7.700 |
-0.859 |
C6H10O |
cyclohexanone |
10.203 |
11.061 |
-0.858 |
As4 |
Arsenic tetramer |
16.443 |
17.293 |
-0.850 |
C10H22 |
Decane |
18.252 |
19.100 |
-0.847 |
C4H10O |
Methyl propyl ether |
8.017 |
8.860 |
-0.843 |
CH3COCH2CH3 |
2-Butanone |
7.362 |
8.190 |
-0.828 |
C4H6O2 |
2,3-Butanedione |
7.377 |
8.201 |
-0.824 |
N2O |
Nitrous oxide |
2.180 |
2.998 |
-0.817 |
CH3NO2 |
Methane, nitro- |
3.986 |
4.800 |
-0.814 |
C5H10 |
Cyclopentane |
8.361 |
9.170 |
-0.809 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.261 |
8.049 |
-0.789 |
CH2CHCH3 |
Propene |
5.209 |
5.990 |
-0.781 |
NF3 |
Nitrogen trifluoride |
2.041 |
2.810 |
-0.769 |
CH2CHCH2CH3 |
1-Butene |
7.064 |
7.830 |
-0.766 |
CH2CHCH2CH2CH3 |
1-pentene |
8.884 |
9.650 |
-0.765 |
CH3OCH3 |
Dimethyl ether |
4.396 |
5.160 |
-0.764 |
B |
Boron atom |
2.274 |
3.030 |
-0.756 |
C2H5CN |
ethyl cyanide |
5.484 |
6.240 |
-0.756 |
CHF3 |
Methane, trifluoro- |
2.045 |
2.801 |
-0.756 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.214 |
7.969 |
-0.755 |
CH3CH2OH |
Ethanol |
4.361 |
5.112 |
-0.752 |
C3H6 |
Cyclopropane |
4.891 |
5.640 |
-0.749 |
CHONH2 |
formamide |
3.335 |
4.080 |
-0.745 |
CHONH2 |
formamide |
3.335 |
4.080 |
-0.745 |
CH2F2 |
Methane, difluoro- |
2.020 |
2.761 |
-0.741 |
C2H4O |
Ethylene oxide |
3.690 |
4.431 |
-0.741 |
CH3CH2CHO |
Propanal |
5.622 |
6.350 |
-0.727 |
SO3 |
Sulfur trioxide |
3.577 |
4.297 |
-0.720 |
SF6 |
Sulfur Hexafluoride |
3.772 |
4.490 |
-0.718 |
C5H11N |
Piperidine |
9.605 |
10.320 |
-0.714 |
F2SO |
Thionyl Fluoride |
3.215 |
3.927 |
-0.711 |
NH3 |
Ammonia |
1.400 |
2.103 |
-0.703 |
C4H10O |
1-Butanol |
7.881 |
8.570 |
-0.688 |
HCOOC2H5 |
Ethyl formate |
6.194 |
6.880 |
-0.686 |
HCN |
Hydrogen cyanide |
1.917 |
2.593 |
-0.676 |
CH3CH2CH2CH3 |
Butane |
7.351 |
8.020 |
-0.669 |
PH3 |
Phosphine |
3.568 |
4.237 |
-0.668 |
CH2CCH2 |
allene |
5.024 |
5.690 |
-0.666 |
CH3OH |
Methyl alcohol |
2.544 |
3.210 |
-0.665 |
H2CO |
Formaldehyde |
2.106 |
2.770 |
-0.664 |
C8H18 |
Octane |
14.576 |
15.239 |
-0.663 |
H2O |
Water |
0.842 |
1.501 |
-0.659 |
HCOOH |
Formic acid |
2.662 |
3.319 |
-0.658 |
CH3CH(CH3)CH3 |
Isobutane |
7.362 |
8.009 |
-0.648 |
C3H7OC3H7 |
di-n-propyl ether |
11.582 |
12.219 |
-0.638 |
C4H8O2 |
Ethyl acetate |
7.990 |
8.620 |
-0.630 |
C7H16 |
heptane |
12.750 |
13.371 |
-0.620 |
CH3NH2 |
methyl amine |
3.139 |
3.754 |
-0.615 |
GeF4 |
Germanium tetrafluoride |
3.438 |
4.050 |
-0.611 |
C3H6O3 |
1,3,5-Trioxane |
6.410 |
7.020 |
-0.609 |
CH3COCH3 |
Acetone |
5.670 |
6.270 |
-0.600 |
HCOOH |
Formic acid |
2.720 |
3.319 |
-0.599 |
PF5 |
Phosphorus pentafluoride |
3.055 |
3.650 |
-0.594 |
O2 |
Oxygen diatomic |
0.979 |
1.562 |
-0.583 |
C3H7OH |
1-Propanol |
6.088 |
6.670 |
-0.581 |
CO2 |
Carbon dioxide |
1.935 |
2.507 |
-0.572 |
C3H5Cl |
1-Propene, 3-chloro- |
6.828 |
7.400 |
-0.572 |
NO |
Nitric oxide |
1.126 |
1.698 |
-0.572 |
CH3CN |
Acetonitrile |
3.713 |
4.280 |
-0.567 |
C3H7OH |
1-Propanol |
6.104 |
6.670 |
-0.566 |
C3F6 |
hexafluoropropene |
5.279 |
5.838 |
-0.560 |
SeF6 |
Selenium hexafluoride |
4.782 |
5.320 |
-0.538 |
CH3F |
Methyl fluoride |
2.012 |
2.540 |
-0.528 |
C3H7OC3H7 |
di-n-propyl ether |
11.707 |
12.219 |
-0.513 |
C2H6 |
Ethane |
3.726 |
4.226 |
-0.500 |
C3H7ONO |
Propyl nitrite |
8.006 |
8.500 |
-0.494 |
F2 |
Fluorine diatomic |
0.671 |
1.160 |
-0.489 |
C6H5CN |
phenyl cyanide |
11.507 |
11.981 |
-0.474 |
FCN |
Cyanogen fluoride |
2.095 |
2.550 |
-0.455 |
C2H6 |
Ethane |
3.800 |
4.226 |
-0.426 |
CO |
Carbon monoxide |
1.536 |
1.953 |
-0.417 |
C3H7ONO |
Propyl nitrite |
8.084 |
8.500 |
-0.416 |
HF |
Hydrogen fluoride |
0.384 |
0.800 |
-0.416 |
CH4 |
Methane |
2.034 |
2.448 |
-0.414 |
N2 |
Nitrogen diatomic |
1.299 |
1.710 |
-0.411 |
C10H16 |
adamantane |
15.532 |
15.930 |
-0.398 |
B2H6 |
Diborane |
4.725 |
5.115 |
-0.391 |
C2H5F |
fluoroethane |
3.789 |
4.164 |
-0.375 |
C3H2N2 |
Malononitrile |
5.445 |
5.790 |
-0.345 |
C3H8 |
Propane |
5.580 |
5.921 |
-0.341 |
CH3CHO |
Acetaldehyde |
3.969 |
4.278 |
-0.309 |
Ne |
Neon atom |
0.083 |
0.381 |
-0.298 |
C6F6 |
hexafluorobenzene |
9.455 |
9.580 |
-0.125 |
CO |
Carbon monoxide |
1.837 |
1.953 |
-0.116 |
GeH4 |
Germane |
4.662 |
4.770 |
-0.108 |
C12H10 |
biphenyl |
19.669 |
19.640 |
0.029 |
N2 |
Nitrogen diatomic |
1.833 |
1.710 |
0.123 |
Be |
Beryllium atom |
6.127 |
5.600 |
0.527 |
B3N3H6 |
borazine |
8.567 |
8.000 |
0.567 |
C24H12 |
Coronene |
43.220 |
42.499 |
0.721 |
C10H8 |
Azulene |
17.527 |
15.520 |
2.007 |
CaO |
Calcium monoxide |
7.956 |
2.841 |
5.115 |