species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.379 |
|
|
C60 |
Buckminsterfullerene |
72.129 |
79.000 |
-6.871 |
ClF3 |
Chlorine trifluoride |
2.871 |
7.483 |
-4.613 |
SiH3Cl |
chlorosilane |
5.015 |
9.113 |
-4.099 |
ClF3 |
Chlorine trifluoride |
3.387 |
7.483 |
-4.096 |
PBr3 |
Phosphorus tribromide |
10.610 |
14.380 |
-3.770 |
C6H5Br |
bromobenzene |
11.076 |
14.700 |
-3.624 |
CHBr3 |
bromoform |
8.325 |
11.840 |
-3.515 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.493 |
10.000 |
-3.507 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.553 |
10.000 |
-3.447 |
C16H10 |
Pyrene |
26.393 |
29.720 |
-3.327 |
CSe2 |
Carbon diselenide |
7.958 |
11.269 |
-3.311 |
GeCl4 |
Germanium Tetrachloride |
9.410 |
12.490 |
-3.080 |
AsCl3 |
Arsenous trichloride |
8.362 |
11.370 |
-3.008 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.984 |
17.886 |
-2.902 |
BBr3 |
Boron tribromide |
8.576 |
11.351 |
-2.775 |
BCl3 |
Borane, trichloro- |
5.941 |
8.700 |
-2.759 |
C14H10 |
Anthracene |
23.947 |
26.700 |
-2.753 |
CS2 |
Carbon disulfide |
5.999 |
8.749 |
-2.750 |
CH2Br2 |
dibromomethane |
5.939 |
8.680 |
-2.741 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.537 |
10.260 |
-2.723 |
Cl2CS |
Thiophosgene |
6.892 |
9.573 |
-2.681 |
CCl3CHO |
trichloroacetaldehyde |
7.853 |
10.500 |
-2.647 |
As4 |
Arsenic tetramer |
14.922 |
17.293 |
-2.371 |
CH2CHCHCH2 |
1,3-Butadiene |
6.525 |
8.881 |
-2.356 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.071 |
8.401 |
-2.329 |
CH2Cl2 |
Methylene chloride |
4.375 |
6.659 |
-2.284 |
C2H3Br |
vinyl bromide |
5.316 |
7.590 |
-2.274 |
Br2 |
Bromine diatomic |
4.164 |
6.431 |
-2.267 |
CH3CHBrCH3 |
i-propyl bromide |
7.398 |
9.600 |
-2.202 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.414 |
15.610 |
-2.196 |
HCCCl |
Chloroacetylene |
3.900 |
6.070 |
-2.170 |
CHFCl2 |
fluorodichloromethane |
4.450 |
6.611 |
-2.160 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.018 |
8.000 |
-1.983 |
C10H8 |
naphthalene |
15.422 |
17.400 |
-1.978 |
Cl2 |
Chlorine diatomic |
2.652 |
4.610 |
-1.958 |
N2O4 |
Dinitrogen tetroxide |
4.559 |
6.495 |
-1.936 |
BrCN |
Cyanogen bromide |
3.889 |
5.824 |
-1.934 |
CF2Cl2 |
difluorodichloromethane |
4.444 |
6.370 |
-1.926 |
C6H5CHO |
benzaldehyde |
10.891 |
12.800 |
-1.909 |
C6H5OCH3 |
Anisole |
11.193 |
13.100 |
-1.907 |
H2Se |
Hydrogen selenide |
2.903 |
4.770 |
-1.867 |
CH3Br |
methyl bromide |
3.758 |
5.610 |
-1.852 |
CF3Br |
Bromotrifluoromethane |
3.821 |
5.650 |
-1.829 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.932 |
13.729 |
-1.797 |
C9H20 |
Nonane |
15.606 |
17.370 |
-1.764 |
C6H15N |
triethylamine |
11.627 |
13.380 |
-1.752 |
C2H4S |
Thiirane |
5.158 |
6.910 |
-1.752 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.749 |
6.499 |
-1.750 |
C10H22 |
Decane |
17.352 |
19.100 |
-1.747 |
P |
Phosphorus atom |
1.907 |
3.630 |
-1.723 |
CH3SCH3 |
Dimethyl sulfide |
5.837 |
7.550 |
-1.713 |
CH3CH2CH2Br |
n-propyl bromide |
7.363 |
9.070 |
-1.707 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.793 |
6.499 |
-1.706 |
HBr |
hydrogen bromide |
1.915 |
3.616 |
-1.701 |
C2H5Br |
Ethyl bromide |
5.599 |
7.280 |
-1.681 |
C3F8 |
perfluoropropane |
4.851 |
6.525 |
-1.674 |
C6H5CHCH2 |
Styrene |
12.740 |
14.409 |
-1.669 |
C2H6O2S |
Dimethyl sulfone |
6.747 |
8.401 |
-1.654 |
C6H5Cl |
chlorobenzene |
10.211 |
11.861 |
-1.650 |
C6H4O2 |
parabenzoquinone |
9.582 |
11.229 |
-1.647 |
C6H5OH |
phenol |
9.272 |
10.909 |
-1.637 |
C6H5F |
Fluorobenzene |
8.572 |
10.200 |
-1.628 |
CH3CH2SH |
ethanethiol |
5.760 |
7.380 |
-1.620 |
CH2ClCH2OH |
2-Chloroethanol |
5.271 |
6.880 |
-1.609 |
CF3Cl |
Methane, chlorotrifluoro- |
3.071 |
4.650 |
-1.580 |
CH3CH2SH |
ethanethiol |
5.811 |
7.380 |
-1.569 |
OCS |
Carbonyl sulfide |
3.538 |
5.090 |
-1.552 |
C24H12 |
Coronene |
40.951 |
42.499 |
-1.548 |
C2H8N2 |
Ethylenediamine |
5.684 |
7.200 |
-1.516 |
C4H5N |
Pyrrole |
6.432 |
7.940 |
-1.508 |
C3H8O2 |
Methane, dimethoxy- |
6.218 |
7.700 |
-1.481 |
CH3CH2CH2CN |
Butanenitrile |
6.935 |
8.400 |
-1.465 |
C6H12 |
Cyclohexane |
9.536 |
11.000 |
-1.464 |
C6H12 |
hex-1-ene |
10.210 |
11.650 |
-1.440 |
C4H4O |
Furan |
5.795 |
7.230 |
-1.435 |
C6H10O |
cyclohexanone |
9.634 |
11.061 |
-1.426 |
CH2FCl |
fluorochloromethane |
3.098 |
4.509 |
-1.411 |
H2S |
Hydrogen sulfide |
2.230 |
3.631 |
-1.400 |
SeF6 |
Selenium hexafluoride |
3.926 |
5.320 |
-1.394 |
C5H10O |
3-Pentanone |
8.540 |
9.930 |
-1.389 |
CHCCH2CH3 |
1-Butyne |
6.035 |
7.410 |
-1.375 |
C8H18 |
Octane |
13.867 |
15.239 |
-1.372 |
CH3Cl |
Methyl chloride |
3.053 |
4.416 |
-1.363 |
NH2CH2CH2CH3 |
1-Propanamine |
6.348 |
7.700 |
-1.352 |
Cl |
Chlorine atom |
0.836 |
2.180 |
-1.344 |
C3H4N2 |
1H-Imidazole |
5.751 |
7.090 |
-1.339 |
AsH3 |
Arsine |
4.133 |
5.468 |
-1.335 |
C5H8O |
Cyclopentanone |
7.915 |
9.250 |
-1.334 |
C4H6O2 |
2,3-Butanedione |
6.866 |
8.201 |
-1.334 |
C2F6 |
hexafluoroethane |
3.339 |
4.668 |
-1.329 |
CHF2Cl |
difluorochloromethane |
3.112 |
4.440 |
-1.327 |
CH3CH2COOH |
Propanoic Acid |
5.654 |
6.960 |
-1.307 |
O3 |
Ozone |
1.773 |
3.079 |
-1.306 |
CH2CHCHO |
Acrolein |
5.074 |
6.379 |
-1.305 |
C3H7OC3H7 |
di-n-propyl ether |
10.933 |
12.219 |
-1.286 |
C4H10O |
Methyl propyl ether |
7.575 |
8.860 |
-1.285 |
CH3COCH2CH3 |
2-Butanone |
6.910 |
8.190 |
-1.281 |
C3H8O2 |
Methane, dimethoxy- |
6.425 |
7.700 |
-1.274 |
CH2CHCH2CH2CH3 |
1-pentene |
8.379 |
9.650 |
-1.270 |
C3H7NO |
dimethylformamide |
6.544 |
7.809 |
-1.266 |
CF3CHF2 |
pentafluoroethane |
3.359 |
4.623 |
-1.264 |
C5H11N |
Piperidine |
9.062 |
10.320 |
-1.257 |
CH3CCH |
propyne |
4.294 |
5.550 |
-1.256 |
C7H16 |
heptane |
12.132 |
13.371 |
-1.239 |
CH2CO |
Ketene |
3.166 |
4.400 |
-1.234 |
HCl |
Hydrogen chloride |
1.286 |
2.515 |
-1.228 |
C5H10 |
Cyclopentane |
7.974 |
9.170 |
-1.196 |
C3H7ONO |
Propyl nitrite |
7.306 |
8.500 |
-1.194 |
SF6 |
Sulfur Hexafluoride |
3.305 |
4.490 |
-1.185 |
C3H7OC3H7 |
di-n-propyl ether |
11.041 |
12.219 |
-1.178 |
C5H11N |
Piperidine |
9.143 |
10.320 |
-1.176 |
CH3SH |
Methanethiol |
4.011 |
5.186 |
-1.176 |
CH2CHCH2CH2CH3 |
1-pentene |
8.474 |
9.650 |
-1.176 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.381 |
4.549 |
-1.169 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.884 |
8.049 |
-1.165 |
CH2CHCHO |
Acrolein |
5.215 |
6.379 |
-1.164 |
C4H8O2 |
Ethyl acetate |
7.457 |
8.620 |
-1.163 |
SO2 |
Sulfur dioxide |
2.734 |
3.882 |
-1.148 |
N2H4 |
Hydrazine |
2.320 |
3.460 |
-1.140 |
C3H7ONO |
Propyl nitrite |
7.379 |
8.500 |
-1.121 |
C2N2 |
Cyanogen |
3.901 |
5.015 |
-1.113 |
C4H10O |
1-Butanol |
7.458 |
8.570 |
-1.111 |
C10H16 |
adamantane |
14.819 |
15.930 |
-1.111 |
CH3NO2 |
Methane, nitro- |
3.690 |
4.800 |
-1.110 |
CH2CHCH2CH3 |
1-Butene |
6.742 |
7.830 |
-1.088 |
HCOOC2H5 |
Ethyl formate |
5.792 |
6.880 |
-1.088 |
Ar |
Argon atom |
0.585 |
1.664 |
-1.079 |
CH3CH2CHO |
Propanal |
5.294 |
6.350 |
-1.055 |
SO3 |
Sulfur trioxide |
3.247 |
4.297 |
-1.050 |
C3H5Cl |
1-Propene, 3-chloro- |
6.351 |
7.400 |
-1.049 |
NO2 |
Nitrogen dioxide |
1.862 |
2.910 |
-1.048 |
C3H6O3 |
1,3,5-Trioxane |
5.973 |
7.020 |
-1.047 |
F2SO |
Thionyl Fluoride |
2.884 |
3.927 |
-1.043 |
C4H2 |
Diacetylene |
5.770 |
6.811 |
-1.041 |
CHONH2 |
formamide |
3.039 |
4.080 |
-1.040 |
CHONH2 |
formamide |
3.039 |
4.080 |
-1.040 |
C6H5CN |
phenyl cyanide |
10.942 |
11.981 |
-1.039 |
NF3 |
Nitrogen trifluoride |
1.771 |
2.810 |
-1.039 |
C3F6 |
hexafluoropropene |
4.802 |
5.838 |
-1.037 |
C2H5CN |
ethyl cyanide |
5.216 |
6.240 |
-1.024 |
GeF4 |
Germanium tetrafluoride |
3.029 |
4.050 |
-1.021 |
CH3CH2CH2CH3 |
Butane |
7.004 |
8.020 |
-1.015 |
CH3CH(CH3)CH3 |
Isobutane |
6.997 |
8.009 |
-1.013 |
Si2H6 |
disilane |
8.406 |
9.410 |
-1.004 |
C2H4 |
Ethylene |
3.197 |
4.188 |
-0.991 |
CH2CHCH3 |
Propene |
5.002 |
5.990 |
-0.988 |
N2O |
Nitrous oxide |
2.037 |
2.998 |
-0.961 |
C2H4O |
Ethylene oxide |
3.498 |
4.431 |
-0.933 |
CHF3 |
Methane, trifluoro- |
1.873 |
2.801 |
-0.928 |
C12H10 |
biphenyl |
18.727 |
19.640 |
-0.913 |
C3H7OH |
1-Propanol |
5.765 |
6.670 |
-0.904 |
C3H7OH |
1-Propanol |
5.773 |
6.670 |
-0.897 |
HCOOH |
Formic acid |
2.444 |
3.319 |
-0.875 |
CH2F2 |
Methane, difluoro- |
1.897 |
2.761 |
-0.863 |
CH2CCH2 |
allene |
4.838 |
5.690 |
-0.852 |
HCOOH |
Formic acid |
2.482 |
3.319 |
-0.838 |
NH3 |
Ammonia |
1.312 |
2.103 |
-0.791 |
PF5 |
Phosphorus pentafluoride |
2.862 |
3.650 |
-0.787 |
CH3OH |
Methyl alcohol |
2.423 |
3.210 |
-0.787 |
CH3NH2 |
methyl amine |
2.974 |
3.754 |
-0.780 |
H2CO |
Formaldehyde |
1.998 |
2.770 |
-0.772 |
PH3 |
Phosphine |
3.480 |
4.237 |
-0.757 |
HCN |
Hydrogen cyanide |
1.841 |
2.593 |
-0.752 |
SiH4 |
Silane |
4.037 |
4.777 |
-0.740 |
CH3CN |
Acetonitrile |
3.546 |
4.280 |
-0.733 |
B |
Boron atom |
2.299 |
3.030 |
-0.731 |
O2 |
Oxygen diatomic |
0.845 |
1.562 |
-0.717 |
H2O |
Water |
0.788 |
1.501 |
-0.713 |
CO2 |
Carbon dioxide |
1.809 |
2.507 |
-0.698 |
C2H6 |
Ethane |
3.577 |
4.226 |
-0.649 |
O2 |
Oxygen diatomic |
0.917 |
1.562 |
-0.645 |
NO |
Nitric oxide |
1.056 |
1.698 |
-0.642 |
C3H2N2 |
Malononitrile |
5.177 |
5.790 |
-0.612 |
CH3F |
Methyl fluoride |
1.933 |
2.540 |
-0.607 |
C3H8 |
Propane |
5.324 |
5.921 |
-0.598 |
FCN |
Cyanogen fluoride |
1.958 |
2.550 |
-0.592 |
C2H6 |
Ethane |
3.645 |
4.226 |
-0.581 |
CH3CHO |
Acetaldehyde |
3.703 |
4.278 |
-0.575 |
C2H5F |
fluoroethane |
3.591 |
4.164 |
-0.573 |
F2 |
Fluorine diatomic |
0.618 |
1.160 |
-0.543 |
CO |
Carbon monoxide |
1.442 |
1.953 |
-0.511 |
B2H6 |
Diborane |
4.607 |
5.115 |
-0.508 |
N2 |
Nitrogen diatomic |
1.226 |
1.710 |
-0.484 |
CH4 |
Methane |
1.974 |
2.448 |
-0.474 |
HF |
Hydrogen fluoride |
0.373 |
0.800 |
-0.427 |
CO |
Carbon monoxide |
1.601 |
1.953 |
-0.352 |
GeH4 |
Germane |
4.420 |
4.770 |
-0.350 |
HD |
Deuterium hydride |
0.450 |
0.791 |
-0.341 |
H2 |
Hydrogen diatomic |
0.450 |
0.787 |
-0.338 |
D2 |
Deuterium diatomic |
0.450 |
0.783 |
-0.334 |
Ne |
Neon atom |
0.073 |
0.381 |
-0.308 |
H2+ |
Hydrogen cation |
0.340 |
0.469 |
-0.129 |
N2 |
Nitrogen diatomic |
1.620 |
1.710 |
-0.090 |
B3N3H6 |
borazine |
8.051 |
8.000 |
0.050 |
C10H8 |
Azulene |
16.870 |
15.520 |
1.350 |
CaO |
Calcium monoxide |
6.604 |
2.841 |
3.764 |