species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.098 |
|
|
SiH3Cl |
chlorosilane |
5.008 |
9.113 |
-4.105 |
ClF3 |
Chlorine trifluoride |
3.773 |
7.483 |
-3.711 |
ClF3 |
Chlorine trifluoride |
4.415 |
7.483 |
-3.069 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.039 |
10.000 |
-2.961 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.095 |
10.000 |
-2.905 |
Li |
Lithium atom |
21.468 |
24.330 |
-2.862 |
TiCl4 |
Titanium tetrachloride |
12.903 |
15.001 |
-2.097 |
CSe2 |
Carbon diselenide |
9.206 |
11.269 |
-2.063 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.828 |
17.886 |
-2.057 |
C6H5Br |
bromobenzene |
12.693 |
14.700 |
-2.007 |
C5H12O |
1-Pentanol |
9.602 |
11.581 |
-1.979 |
PBr3 |
Phosphorus tribromide |
12.406 |
14.380 |
-1.974 |
CS2 |
Carbon disulfide |
6.846 |
8.749 |
-1.903 |
BCl3 |
Borane, trichloro- |
6.802 |
8.700 |
-1.898 |
AsCl3 |
Arsenous trichloride |
9.546 |
11.370 |
-1.824 |
GeCl4 |
Germanium Tetrachloride |
10.731 |
12.490 |
-1.760 |
HCCCl |
Chloroacetylene |
4.444 |
6.070 |
-1.625 |
CHBr3 |
bromoform |
10.224 |
11.840 |
-1.616 |
CH2Cl2 |
Methylene chloride |
5.094 |
6.659 |
-1.565 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.050 |
15.610 |
-1.560 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.747 |
10.260 |
-1.514 |
Cl2CS |
Thiophosgene |
8.061 |
9.573 |
-1.511 |
Cl2 |
Chlorine diatomic |
3.108 |
4.610 |
-1.502 |
CH2CHCHCH2 |
1,3-Butadiene |
7.397 |
8.881 |
-1.484 |
P |
Phosphorus atom |
2.152 |
3.630 |
-1.478 |
CH2Br2 |
dibromomethane |
7.286 |
8.680 |
-1.394 |
Si2H6 |
disilane |
8.054 |
9.410 |
-1.356 |
C5H11Cl |
Pentane, 1-chloro- |
10.678 |
12.000 |
-1.322 |
H2Se |
Hydrogen selenide |
3.472 |
4.770 |
-1.298 |
C9H20 |
Nonane |
16.091 |
17.370 |
-1.279 |
C2H3Br |
vinyl bromide |
6.321 |
7.590 |
-1.269 |
AsH3 |
Arsine |
4.203 |
5.468 |
-1.265 |
CH3CHBrCH3 |
i-propyl bromide |
8.359 |
9.600 |
-1.241 |
CHFCl2 |
fluorodichloromethane |
5.381 |
6.611 |
-1.229 |
C10H22 |
Decane |
17.876 |
19.100 |
-1.223 |
CCl3CHO |
trichloroacetaldehyde |
9.279 |
10.500 |
-1.221 |
As4 |
Arsenic tetramer |
16.123 |
17.293 |
-1.170 |
Br2 |
Bromine diatomic |
5.264 |
6.431 |
-1.167 |
CH3Br |
methyl bromide |
4.444 |
5.610 |
-1.166 |
CH3SCH3 |
Dimethyl sulfide |
6.399 |
7.550 |
-1.151 |
C2H4S |
Thiirane |
5.763 |
6.910 |
-1.147 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.854 |
8.000 |
-1.146 |
Cl |
Chlorine atom |
1.038 |
2.180 |
-1.142 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.363 |
6.499 |
-1.137 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.280 |
8.401 |
-1.120 |
C6H12 |
Cyclohexane |
9.889 |
11.000 |
-1.111 |
BrCN |
Cyanogen bromide |
4.714 |
5.824 |
-1.110 |
BBr3 |
Boron tribromide |
10.255 |
11.351 |
-1.096 |
HBr |
hydrogen bromide |
2.523 |
3.616 |
-1.093 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.410 |
6.499 |
-1.090 |
SiH4 |
Silane |
3.694 |
4.777 |
-1.083 |
H2S |
Hydrogen sulfide |
2.580 |
3.631 |
-1.051 |
CH3Cl |
Methyl chloride |
3.380 |
4.416 |
-1.036 |
C6H15N |
triethylamine |
12.353 |
13.380 |
-1.027 |
CH3CH2SH |
ethanethiol |
6.355 |
7.380 |
-1.024 |
C16H10 |
Pyrene |
28.731 |
29.720 |
-0.989 |
C6H12 |
Cyclohexane |
10.014 |
11.000 |
-0.986 |
HCl |
Hydrogen chloride |
1.542 |
2.515 |
-0.973 |
CH2ClCH2OH |
2-Chloroethanol |
5.913 |
6.880 |
-0.967 |
CH3CH2CH2CN |
Butanenitrile |
7.445 |
8.400 |
-0.955 |
C5H12O |
Propane, 1-ethoxy- |
9.735 |
10.680 |
-0.945 |
CH3CH2SH |
ethanethiol |
6.449 |
7.380 |
-0.930 |
C8H18 |
Octane |
14.309 |
15.239 |
-0.930 |
OCS |
Carbonyl sulfide |
4.162 |
5.090 |
-0.928 |
C4H10O |
Methyl propyl ether |
7.941 |
8.860 |
-0.919 |
C3H8O2 |
Methane, dimethoxy- |
6.797 |
7.700 |
-0.902 |
Ar |
Argon atom |
0.763 |
1.664 |
-0.902 |
C2H6O2S |
Dimethyl sulfone |
7.507 |
8.401 |
-0.894 |
C5H10 |
Cyclopentane |
8.291 |
9.170 |
-0.879 |
C6H14 |
Hexane |
10.763 |
11.630 |
-0.867 |
CH2FCl |
fluorochloromethane |
3.647 |
4.509 |
-0.862 |
NH2CH2CH2CH3 |
1-Propanamine |
6.846 |
7.700 |
-0.854 |
CF2Cl2 |
difluorodichloromethane |
5.531 |
6.370 |
-0.839 |
C7H16 |
heptane |
12.531 |
13.371 |
-0.839 |
C5H10O |
3-Pentanone |
9.091 |
9.930 |
-0.839 |
C2H5Br |
Ethyl bromide |
6.443 |
7.280 |
-0.837 |
CH3CCH |
propyne |
4.717 |
5.550 |
-0.833 |
CHCCH2CH3 |
1-Butyne |
6.579 |
7.410 |
-0.831 |
C3H8O2 |
Methane, dimethoxy- |
6.891 |
7.700 |
-0.808 |
PH3 |
Phosphine |
3.435 |
4.237 |
-0.801 |
C6H10O |
cyclohexanone |
10.266 |
11.061 |
-0.794 |
CH3CH2CH2Br |
n-propyl bromide |
8.279 |
9.070 |
-0.791 |
C3H7OC3H7 |
di-n-propyl ether |
11.432 |
12.219 |
-0.787 |
CH3CH2CH2CH3 |
Butane |
7.246 |
8.020 |
-0.773 |
C2H8N2 |
Ethylenediamine |
6.446 |
7.200 |
-0.754 |
C3H7OC3H7 |
di-n-propyl ether |
11.466 |
12.219 |
-0.754 |
CH3COCH2CH3 |
2-Butanone |
7.442 |
8.190 |
-0.748 |
C6H12 |
hex-1-ene |
10.905 |
11.650 |
-0.745 |
C5H8O |
Cyclopentanone |
8.507 |
9.250 |
-0.742 |
C5H10O |
2-Pentanone |
9.196 |
9.930 |
-0.734 |
C6H10 |
1-Hexyne |
10.174 |
10.900 |
-0.727 |
N2O4 |
Dinitrogen tetroxide |
5.770 |
6.495 |
-0.725 |
C4H10O |
1-Butanol |
7.849 |
8.570 |
-0.720 |
C6H5OCH3 |
Anisole |
12.385 |
13.100 |
-0.715 |
C5H11N |
Piperidine |
9.616 |
10.320 |
-0.704 |
CH3CH(CH3)CH3 |
Isobutane |
7.306 |
8.009 |
-0.704 |
CH3SH |
Methanethiol |
4.486 |
5.186 |
-0.700 |
CH3CH2COOH |
Propanoic Acid |
6.280 |
6.960 |
-0.681 |
C3H7NO |
dimethylformamide |
7.132 |
7.809 |
-0.677 |
CH2CO |
Ketene |
3.732 |
4.400 |
-0.667 |
CF3Cl |
Methane, chlorotrifluoro- |
3.985 |
4.650 |
-0.665 |
CH2CHCH2CH2CH3 |
1-pentene |
8.992 |
9.650 |
-0.658 |
CF3Br |
Bromotrifluoromethane |
4.993 |
5.650 |
-0.657 |
O3 |
Ozone |
2.448 |
3.079 |
-0.631 |
N2H4 |
Hydrazine |
2.833 |
3.460 |
-0.627 |
CH2CHCHO |
Acrolein |
5.755 |
6.379 |
-0.624 |
C2H4O |
Ethylene oxide |
3.807 |
4.431 |
-0.624 |
CH3CH2CHO |
Propanal |
5.743 |
6.350 |
-0.607 |
C5H5N |
Pyridine |
8.890 |
9.493 |
-0.604 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.448 |
8.049 |
-0.601 |
C14H10 |
Anthracene |
26.100 |
26.700 |
-0.600 |
C2N2 |
Cyanogen |
4.415 |
5.015 |
-0.599 |
C6H5CHO |
benzaldehyde |
12.212 |
12.800 |
-0.589 |
B2H6 |
Diborane |
4.530 |
5.115 |
-0.585 |
C2H4 |
Ethylene |
3.604 |
4.188 |
-0.584 |
C2H5CN |
ethyl cyanide |
5.659 |
6.240 |
-0.581 |
CHF2Cl |
difluorochloromethane |
3.868 |
4.440 |
-0.571 |
C4H6O2 |
2,3-Butanedione |
7.637 |
8.201 |
-0.564 |
C3H7OH |
1-Propanol |
6.112 |
6.670 |
-0.558 |
C4H8O2 |
Ethyl acetate |
8.069 |
8.620 |
-0.551 |
C2H6 |
Ethane |
3.677 |
4.226 |
-0.550 |
C3H7OH |
1-Propanol |
6.126 |
6.670 |
-0.544 |
CH3OH |
Methyl alcohol |
2.668 |
3.210 |
-0.542 |
C10H16 |
adamantane |
15.392 |
15.930 |
-0.538 |
CH2CHCH2CH2CH3 |
1-pentene |
9.119 |
9.650 |
-0.531 |
HCOOC2H5 |
Ethyl formate |
6.355 |
6.880 |
-0.525 |
NH3 |
Ammonia |
1.580 |
2.103 |
-0.523 |
C4H4O |
Furan |
6.708 |
7.230 |
-0.522 |
C6H5F |
Fluorobenzene |
9.679 |
10.200 |
-0.521 |
C3H8O3 |
1,2,3-Propanetriol |
7.339 |
7.860 |
-0.521 |
H2CO |
Formaldehyde |
2.251 |
2.770 |
-0.518 |
CH2CHCH2CH3 |
1-Butene |
7.325 |
7.830 |
-0.505 |
CH2CHCH3 |
Propene |
5.495 |
5.990 |
-0.494 |
C4H8O2 |
1,4-Dioxane |
7.938 |
8.430 |
-0.493 |
HCN |
Hydrogen cyanide |
2.101 |
2.593 |
-0.492 |
H2O |
Water |
1.014 |
1.501 |
-0.487 |
C2H6 |
Ethane |
3.742 |
4.226 |
-0.484 |
CH3NH2 |
methyl amine |
3.278 |
3.754 |
-0.475 |
CH3COCH3 |
Acetone |
5.797 |
6.270 |
-0.473 |
CH2F2 |
Methane, difluoro- |
2.291 |
2.761 |
-0.470 |
C3H7ONO |
Propyl nitrite |
8.033 |
8.500 |
-0.467 |
N2O |
Nitrous oxide |
2.533 |
2.998 |
-0.464 |
NO2 |
Nitrogen dioxide |
2.457 |
2.910 |
-0.454 |
SO2 |
Sulfur dioxide |
3.437 |
3.882 |
-0.446 |
C4H2 |
Diacetylene |
6.376 |
6.811 |
-0.435 |
CH4 |
Methane |
2.018 |
2.448 |
-0.430 |
CH3NO2 |
Methane, nitro- |
4.370 |
4.800 |
-0.430 |
B |
Boron atom |
2.600 |
3.030 |
-0.430 |
CHONH2 |
formamide |
3.653 |
4.080 |
-0.427 |
CHONH2 |
formamide |
3.653 |
4.080 |
-0.427 |
C6H5OH |
phenol |
10.485 |
10.909 |
-0.424 |
C3H8 |
Propane |
5.503 |
5.921 |
-0.418 |
C4H5N |
Pyrrole |
7.522 |
7.940 |
-0.418 |
HD |
Deuterium hydride |
0.377 |
0.791 |
-0.414 |
GeH4 |
Germane |
4.356 |
4.770 |
-0.414 |
H2 |
Hydrogen diatomic |
0.377 |
0.787 |
-0.411 |
CH2CHCHO |
Acrolein |
5.970 |
6.379 |
-0.409 |
D2 |
Deuterium diatomic |
0.377 |
0.783 |
-0.406 |
C3H7ONO |
Propyl nitrite |
8.094 |
8.500 |
-0.405 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.598 |
8.000 |
-0.402 |
CH3F |
Methyl fluoride |
2.138 |
2.540 |
-0.401 |
CH3CN |
Acetonitrile |
3.902 |
4.280 |
-0.378 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.178 |
4.549 |
-0.372 |
HCOOH |
Formic acid |
2.954 |
3.319 |
-0.365 |
C6H5Cl |
chlorobenzene |
11.496 |
11.861 |
-0.365 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.230 |
9.591 |
-0.361 |
C3H4N2 |
1H-Imidazole |
6.730 |
7.090 |
-0.360 |
C10H8 |
naphthalene |
17.047 |
17.400 |
-0.352 |
SO3 |
Sulfur trioxide |
3.951 |
4.297 |
-0.346 |
O2 |
Oxygen diatomic |
1.220 |
1.562 |
-0.342 |
CHF3 |
Methane, trifluoro- |
2.459 |
2.801 |
-0.341 |
CO2 |
Carbon dioxide |
2.189 |
2.507 |
-0.318 |
C2H5F |
fluoroethane |
3.856 |
4.164 |
-0.308 |
NF3 |
Nitrogen trifluoride |
2.503 |
2.810 |
-0.306 |
SeF6 |
Selenium hexafluoride |
5.016 |
5.320 |
-0.303 |
C6H6 |
Benzene |
9.661 |
9.959 |
-0.298 |
CH2CCH2 |
allene |
5.398 |
5.690 |
-0.292 |
GeF4 |
Germanium tetrafluoride |
3.759 |
4.050 |
-0.291 |
HCOOH |
Formic acid |
3.031 |
3.319 |
-0.288 |
CF3CHF2 |
pentafluoroethane |
4.336 |
4.623 |
-0.287 |
NO |
Nitric oxide |
1.413 |
1.698 |
-0.286 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.449 |
13.729 |
-0.280 |
O2 |
Oxygen diatomic |
1.285 |
1.562 |
-0.277 |
C3H6O3 |
1,3,5-Trioxane |
6.745 |
7.020 |
-0.274 |
C6H5CH3 |
toluene |
11.588 |
11.861 |
-0.273 |
F2SO |
Thionyl Fluoride |
3.678 |
3.927 |
-0.249 |
HF |
Hydrogen fluoride |
0.564 |
0.800 |
-0.236 |
C6H5CHCH2 |
Styrene |
14.179 |
14.409 |
-0.230 |
C6H4O2 |
parabenzoquinone |
11.006 |
11.229 |
-0.224 |
CO |
Carbon monoxide |
1.739 |
1.953 |
-0.214 |
FCN |
Cyanogen fluoride |
2.348 |
2.550 |
-0.202 |
C6H5NH2 |
aniline |
11.379 |
11.581 |
-0.202 |
SF6 |
Sulfur Hexafluoride |
4.295 |
4.490 |
-0.195 |
C2F6 |
hexafluoroethane |
4.483 |
4.668 |
-0.185 |
N2 |
Nitrogen diatomic |
1.531 |
1.710 |
-0.179 |
CH3CHO |
Acetaldehyde |
4.100 |
4.278 |
-0.178 |
F2 |
Fluorine diatomic |
0.992 |
1.160 |
-0.169 |
C3H5Cl |
1-Propene, 3-chloro- |
7.239 |
7.400 |
-0.162 |
H2+ |
Hydrogen cation |
0.310 |
0.469 |
-0.160 |
C3F8 |
perfluoropropane |
6.367 |
6.525 |
-0.157 |
Ne |
Neon atom |
0.264 |
0.381 |
-0.117 |
PF5 |
Phosphorus pentafluoride |
3.608 |
3.650 |
-0.042 |
C3H2N2 |
Malononitrile |
5.831 |
5.790 |
0.041 |
C6H5NO2 |
Nitrobenzene |
12.341 |
12.259 |
0.082 |
CO |
Carbon monoxide |
2.035 |
1.953 |
0.082 |
Na |
Sodium atom |
24.259 |
24.110 |
0.149 |
C3F6 |
hexafluoropropene |
6.023 |
5.838 |
0.184 |
C6H5CN |
phenyl cyanide |
12.253 |
11.981 |
0.272 |
N2 |
Nitrogen diatomic |
2.261 |
1.710 |
0.551 |
B3N3H6 |
borazine |
8.611 |
8.000 |
0.611 |
Be |
Beryllium atom |
6.337 |
5.600 |
0.737 |
C12H10 |
biphenyl |
20.666 |
19.640 |
1.026 |
C24H12 |
Coronene |
44.007 |
42.499 |
1.508 |
C10H8 |
Azulene |
18.724 |
15.520 |
3.204 |
CaO |
Calcium monoxide |
12.842 |
2.841 |
10.002 |