species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.457 |
|
|
C60 |
Buckminsterfullerene |
71.962 |
79.000 |
-7.038 |
Li |
Lithium atom |
18.809 |
24.330 |
-5.521 |
SiH3Cl |
chlorosilane |
4.672 |
9.113 |
-4.441 |
ClF3 |
Chlorine trifluoride |
3.310 |
7.483 |
-4.173 |
ClF3 |
Chlorine trifluoride |
3.728 |
7.483 |
-3.755 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.479 |
10.000 |
-3.521 |
C6H5Br |
bromobenzene |
11.245 |
14.700 |
-3.455 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.562 |
10.000 |
-3.438 |
C16H10 |
Pyrene |
26.387 |
29.720 |
-3.333 |
Na |
Sodium atom |
20.895 |
24.110 |
-3.215 |
CSe2 |
Carbon diselenide |
8.337 |
11.269 |
-2.932 |
TiCl4 |
Titanium tetrachloride |
12.111 |
15.001 |
-2.890 |
C14H10 |
Anthracene |
23.956 |
26.700 |
-2.744 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.161 |
17.886 |
-2.725 |
PBr3 |
Phosphorus tribromide |
11.730 |
14.380 |
-2.650 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.071 |
15.610 |
-2.539 |
CH2CHCHCH2 |
1,3-Butadiene |
6.343 |
8.881 |
-2.538 |
BCl3 |
Borane, trichloro- |
6.197 |
8.700 |
-2.503 |
CHBr3 |
bromoform |
9.359 |
11.840 |
-2.481 |
CS2 |
Carbon disulfide |
6.268 |
8.749 |
-2.481 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.895 |
10.260 |
-2.365 |
AsCl3 |
Arsenous trichloride |
9.071 |
11.370 |
-2.299 |
Cl2CS |
Thiophosgene |
7.306 |
9.573 |
-2.267 |
HCCCl |
Chloroacetylene |
3.811 |
6.070 |
-2.259 |
GeCl4 |
Germanium Tetrachloride |
10.325 |
12.490 |
-2.165 |
C10H8 |
naphthalene |
15.246 |
17.400 |
-2.153 |
CCl4 |
Carbon tetrachloride |
7.850 |
10.002 |
-2.153 |
As4 |
Arsenic tetramer |
15.175 |
17.293 |
-2.118 |
CH2Cl2 |
Methylene chloride |
4.557 |
6.659 |
-2.102 |
CCl3CHO |
trichloroacetaldehyde |
8.409 |
10.500 |
-2.091 |
C2H3Br |
vinyl bromide |
5.522 |
7.590 |
-2.068 |
CH2Br2 |
dibromomethane |
6.622 |
8.680 |
-2.058 |
BBr3 |
Boron tribromide |
9.325 |
11.351 |
-2.026 |
C9H20 |
Nonane |
15.349 |
17.370 |
-2.021 |
C10H22 |
Decane |
17.083 |
19.100 |
-2.016 |
CH3CHBrCH3 |
i-propyl bromide |
7.600 |
9.600 |
-2.000 |
C6H5OCH3 |
Anisole |
11.125 |
13.100 |
-1.974 |
BeH2 |
beryllium dihydride |
2.368 |
4.340 |
-1.972 |
C6H15N |
triethylamine |
11.422 |
13.380 |
-1.957 |
CHCl3 |
Chloroform |
6.185 |
8.129 |
-1.944 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.463 |
8.401 |
-1.938 |
C6H5CHO |
benzaldehyde |
10.906 |
12.800 |
-1.894 |
P |
Phosphorus atom |
1.783 |
3.630 |
-1.847 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.163 |
8.000 |
-1.838 |
Cl2 |
Chlorine diatomic |
2.774 |
4.610 |
-1.836 |
CHFCl2 |
fluorodichloromethane |
4.782 |
6.611 |
-1.829 |
C6H5CHCH2 |
Styrene |
12.588 |
14.409 |
-1.822 |
Si2H6 |
disilane |
7.623 |
9.410 |
-1.787 |
C6H5F |
Fluorobenzene |
8.482 |
10.200 |
-1.718 |
C6H5OH |
phenol |
9.196 |
10.909 |
-1.713 |
C6H5Cl |
chlorobenzene |
10.148 |
11.861 |
-1.713 |
CH3SCH3 |
Dimethyl sulfide |
5.847 |
7.550 |
-1.703 |
H2Se |
Hydrogen selenide |
3.081 |
4.770 |
-1.689 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.043 |
13.729 |
-1.687 |
C2H4S |
Thiirane |
5.224 |
6.910 |
-1.686 |
C6H12 |
Cyclohexane |
9.326 |
11.000 |
-1.674 |
C6H12 |
hex-1-ene |
9.985 |
11.650 |
-1.665 |
C6H5NH2 |
aniline |
9.916 |
11.581 |
-1.665 |
C4H5N |
Pyrrole |
6.277 |
7.940 |
-1.663 |
Br2 |
Bromine diatomic |
4.785 |
6.431 |
-1.646 |
CH3CH2SH |
ethanethiol |
5.754 |
7.380 |
-1.626 |
C8H18 |
Octane |
13.621 |
15.239 |
-1.619 |
C6H6 |
Benzene |
8.362 |
9.959 |
-1.598 |
BrCN |
Cyanogen bromide |
4.231 |
5.824 |
-1.593 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.910 |
6.499 |
-1.590 |
CH3CH2SH |
ethanethiol |
5.802 |
7.380 |
-1.577 |
C6H5CH3 |
toluene |
10.295 |
11.861 |
-1.566 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.935 |
6.499 |
-1.564 |
CH3Br |
methyl bromide |
4.049 |
5.610 |
-1.561 |
CHCCH2CH3 |
1-Butyne |
5.859 |
7.410 |
-1.551 |
C4H4O |
Furan |
5.698 |
7.230 |
-1.532 |
C6H4O2 |
parabenzoquinone |
9.703 |
11.229 |
-1.526 |
CH3CH2CH2CN |
Butanenitrile |
6.895 |
8.400 |
-1.505 |
AsH3 |
Arsine |
3.965 |
5.468 |
-1.503 |
C2H6O2S |
Dimethyl sulfone |
6.898 |
8.401 |
-1.502 |
CF2Cl2 |
difluorodichloromethane |
4.872 |
6.370 |
-1.498 |
CH2CHCH2CH2CH3 |
1-pentene |
8.153 |
9.650 |
-1.497 |
CH2ClCH2OH |
2-Chloroethanol |
5.392 |
6.880 |
-1.489 |
C6H10O |
cyclohexanone |
9.580 |
11.061 |
-1.480 |
C2H8N2 |
Ethylenediamine |
5.725 |
7.200 |
-1.475 |
C7H16 |
heptane |
11.901 |
13.371 |
-1.470 |
CH3CH2CH2Br |
n-propyl bromide |
7.608 |
9.070 |
-1.462 |
C5H10O |
3-Pentanone |
8.501 |
9.930 |
-1.429 |
C2H5Br |
Ethyl bromide |
5.852 |
7.280 |
-1.429 |
NH2CH2CH2CH3 |
1-Propanamine |
6.277 |
7.700 |
-1.423 |
CH3CCH |
propyne |
4.134 |
5.550 |
-1.416 |
C3H7OC3H7 |
di-n-propyl ether |
10.816 |
12.219 |
-1.403 |
H2S |
Hydrogen sulfide |
2.230 |
3.631 |
-1.401 |
C5H10 |
Cyclopentane |
7.770 |
9.170 |
-1.400 |
CH2CHCH2CH2CH3 |
1-pentene |
8.261 |
9.650 |
-1.389 |
HBr |
hydrogen bromide |
2.228 |
3.616 |
-1.388 |
C5H8O |
Cyclopentanone |
7.877 |
9.250 |
-1.373 |
C3H4N2 |
1H-Imidazole |
5.722 |
7.090 |
-1.368 |
OCS |
Carbonyl sulfide |
3.729 |
5.090 |
-1.361 |
C5H11N |
Piperidine |
8.964 |
10.320 |
-1.356 |
C10H16 |
adamantane |
14.577 |
15.930 |
-1.353 |
C4H10O |
Methyl propyl ether |
7.514 |
8.860 |
-1.346 |
Cl |
Chlorine atom |
0.841 |
2.180 |
-1.339 |
CH2CHCHO |
Acrolein |
5.041 |
6.379 |
-1.338 |
CH3Cl |
Methyl chloride |
3.082 |
4.416 |
-1.334 |
C4H2 |
Diacetylene |
5.485 |
6.811 |
-1.326 |
CH3COCH2CH3 |
2-Butanone |
6.870 |
8.190 |
-1.321 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.659 |
7.969 |
-1.311 |
N2O4 |
Dinitrogen tetroxide |
5.186 |
6.495 |
-1.308 |
SiH4 |
Silane |
3.471 |
4.777 |
-1.306 |
C5H11N |
Piperidine |
9.019 |
10.320 |
-1.300 |
CH2CHCH2CH3 |
1-Butene |
6.545 |
7.830 |
-1.285 |
C3H7OC3H7 |
di-n-propyl ether |
10.938 |
12.219 |
-1.281 |
CH2CO |
Ketene |
3.122 |
4.400 |
-1.277 |
C2H2 |
Acetylene |
2.211 |
3.487 |
-1.276 |
CF3Br |
Bromotrifluoromethane |
4.406 |
5.650 |
-1.244 |
C4H6O2 |
2,3-Butanedione |
6.960 |
8.201 |
-1.241 |
CH2FCl |
fluorochloromethane |
3.282 |
4.509 |
-1.227 |
CH3CH(CH3)CH3 |
Isobutane |
6.787 |
8.009 |
-1.223 |
CH3CH2COOH |
Propanoic Acid |
5.738 |
6.960 |
-1.222 |
CF3Cl |
Methane, chlorotrifluoro- |
3.432 |
4.650 |
-1.218 |
HCl |
Hydrogen chloride |
1.297 |
2.515 |
-1.218 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.837 |
8.049 |
-1.212 |
CH2CHCHO |
Acrolein |
5.174 |
6.379 |
-1.205 |
C3H7NO |
dimethylformamide |
6.609 |
7.809 |
-1.201 |
CH3CH2CH2CH3 |
Butane |
6.822 |
8.020 |
-1.198 |
C3H8O2 |
Methane, dimethoxy- |
6.506 |
7.700 |
-1.194 |
C4H10O |
1-Butanol |
7.396 |
8.570 |
-1.174 |
CH2CHCH3 |
Propene |
4.831 |
5.990 |
-1.159 |
CH3SH |
Methanethiol |
4.031 |
5.186 |
-1.156 |
C2H4 |
Ethylene |
3.040 |
4.188 |
-1.148 |
O3 |
Ozone |
1.978 |
3.079 |
-1.102 |
C3H6 |
Cyclopropane |
4.542 |
5.640 |
-1.098 |
PH3 |
Phosphine |
3.141 |
4.237 |
-1.096 |
C3F8 |
perfluoropropane |
5.436 |
6.525 |
-1.088 |
CH3CH2CHO |
Propanal |
5.267 |
6.350 |
-1.083 |
C24H12 |
Coronene |
41.424 |
42.499 |
-1.075 |
C4H8O2 |
Ethyl acetate |
7.551 |
8.620 |
-1.069 |
B |
Boron atom |
1.968 |
3.030 |
-1.062 |
Ar |
Argon atom |
0.612 |
1.664 |
-1.052 |
C2H5CN |
ethyl cyanide |
5.191 |
6.240 |
-1.050 |
N2H4 |
Hydrazine |
2.415 |
3.460 |
-1.045 |
C6H5CN |
phenyl cyanide |
10.940 |
11.981 |
-1.040 |
CHF2Cl |
difluorochloromethane |
3.402 |
4.440 |
-1.037 |
CH2CCH2 |
allene |
4.655 |
5.690 |
-1.035 |
C2N2 |
Cyanogen |
3.983 |
5.015 |
-1.031 |
CH3COCH3 |
Acetone |
5.261 |
6.270 |
-1.008 |
CH3CH2OH |
Ethanol |
4.109 |
5.112 |
-1.003 |
CH3OCH3 |
Dimethyl ether |
4.159 |
5.160 |
-1.000 |
C3H5Cl |
1-Propene, 3-chloro- |
6.403 |
7.400 |
-0.997 |
HCOOC2H5 |
Ethyl formate |
5.893 |
6.880 |
-0.987 |
C3H7OH |
1-Propanol |
5.716 |
6.670 |
-0.954 |
C12H10 |
biphenyl |
18.694 |
19.640 |
-0.946 |
CHONH2 |
formamide |
3.134 |
4.080 |
-0.946 |
CHONH2 |
formamide |
3.134 |
4.080 |
-0.946 |
CH3NO2 |
Methane, nitro- |
3.855 |
4.800 |
-0.944 |
C3H7OH |
1-Propanol |
5.729 |
6.670 |
-0.941 |
C3H7ONO |
Propyl nitrite |
7.584 |
8.500 |
-0.916 |
SO2 |
Sulfur dioxide |
2.973 |
3.882 |
-0.910 |
C2H4O |
Ethylene oxide |
3.530 |
4.431 |
-0.901 |
NO2 |
Nitrogen dioxide |
2.013 |
2.910 |
-0.897 |
C2F6 |
hexafluoroethane |
3.773 |
4.668 |
-0.894 |
CF3CHF2 |
pentafluoroethane |
3.736 |
4.623 |
-0.888 |
B2H6 |
Diborane |
4.239 |
5.115 |
-0.876 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.686 |
4.549 |
-0.863 |
C3H6O3 |
1,3,5-Trioxane |
6.160 |
7.020 |
-0.859 |
N2O |
Nitrous oxide |
2.172 |
2.998 |
-0.826 |
C3H7ONO |
Propyl nitrite |
7.675 |
8.500 |
-0.825 |
HCN |
Hydrogen cyanide |
1.788 |
2.593 |
-0.806 |
SeF6 |
Selenium hexafluoride |
4.516 |
5.320 |
-0.804 |
CH3NH2 |
methyl amine |
2.978 |
3.754 |
-0.776 |
NH3 |
Ammonia |
1.328 |
2.103 |
-0.775 |
HCOOH |
Formic acid |
2.554 |
3.319 |
-0.765 |
C2H6 |
Ethane |
3.462 |
4.226 |
-0.765 |
C3H8 |
Propane |
5.167 |
5.921 |
-0.754 |
CH3OH |
Methyl alcohol |
2.456 |
3.210 |
-0.754 |
CH3CN |
Acetonitrile |
3.531 |
4.280 |
-0.748 |
H2CO |
Formaldehyde |
2.026 |
2.770 |
-0.744 |
SO3 |
Sulfur trioxide |
3.559 |
4.297 |
-0.738 |
F2SO |
Thionyl Fluoride |
3.212 |
3.927 |
-0.715 |
HCOOH |
Formic acid |
2.616 |
3.319 |
-0.703 |
CH2F2 |
Methane, difluoro- |
2.058 |
2.761 |
-0.703 |
CHF3 |
Methane, trifluoro- |
2.099 |
2.801 |
-0.701 |
C2H6 |
Ethane |
3.533 |
4.226 |
-0.693 |
H2O |
Water |
0.830 |
1.501 |
-0.671 |
NF3 |
Nitrogen trifluoride |
2.139 |
2.810 |
-0.670 |
SF6 |
Sulfur Hexafluoride |
3.861 |
4.490 |
-0.629 |
CO2 |
Carbon dioxide |
1.906 |
2.507 |
-0.601 |
CH3CHO |
Acetaldehyde |
3.690 |
4.278 |
-0.588 |
C3F6 |
hexafluoropropene |
5.270 |
5.838 |
-0.569 |
C3H2N2 |
Malononitrile |
5.228 |
5.790 |
-0.562 |
NO |
Nitric oxide |
1.141 |
1.698 |
-0.557 |
C2H5F |
fluoroethane |
3.610 |
4.164 |
-0.554 |
CH3F |
Methyl fluoride |
1.995 |
2.540 |
-0.544 |
GeF4 |
Germanium tetrafluoride |
3.507 |
4.050 |
-0.543 |
CH4 |
Methane |
1.908 |
2.448 |
-0.540 |
O2 |
Oxygen diatomic |
1.037 |
1.562 |
-0.525 |
FCN |
Cyanogen fluoride |
2.026 |
2.550 |
-0.524 |
CO |
Carbon monoxide |
1.434 |
1.953 |
-0.519 |
GeH4 |
Germane |
4.283 |
4.770 |
-0.487 |
PF5 |
Phosphorus pentafluoride |
3.202 |
3.650 |
-0.448 |
N2 |
Nitrogen diatomic |
1.281 |
1.710 |
-0.429 |
HD |
Deuterium hydride |
0.374 |
0.791 |
-0.417 |
H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.414 |
D2 |
Deuterium diatomic |
0.374 |
0.783 |
-0.409 |
F2 |
Fluorine diatomic |
0.788 |
1.160 |
-0.372 |
HF |
Hydrogen fluoride |
0.443 |
0.800 |
-0.357 |
Be |
Beryllium atom |
5.252 |
5.600 |
-0.348 |
C6F6 |
hexafluorobenzene |
9.296 |
9.580 |
-0.284 |
CO |
Carbon monoxide |
1.733 |
1.953 |
-0.220 |
Ne |
Neon atom |
0.182 |
0.381 |
-0.199 |
H2+ |
Hydrogen cation |
0.318 |
0.469 |
-0.151 |
B3N3H6 |
borazine |
7.868 |
8.000 |
-0.132 |
N2 |
Nitrogen diatomic |
1.735 |
1.710 |
0.025 |
C10H8 |
Azulene |
16.575 |
15.520 |
1.055 |
CaO |
Calcium monoxide |
11.597 |
2.841 |
8.756 |