species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.311 |
|
|
C60 |
Buckminsterfullerene |
71.644 |
79.000 |
-7.356 |
ClF3 |
Chlorine trifluoride |
2.828 |
7.483 |
-4.655 |
SiH3Cl |
chlorosilane |
4.979 |
9.113 |
-4.135 |
ClF3 |
Chlorine trifluoride |
3.364 |
7.483 |
-4.119 |
PBr3 |
Phosphorus tribromide |
10.503 |
14.380 |
-3.876 |
C6H5Br |
bromobenzene |
11.000 |
14.700 |
-3.700 |
CHBr3 |
bromoform |
8.255 |
11.840 |
-3.585 |
C16H10 |
Pyrene |
26.161 |
29.720 |
-3.559 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.445 |
10.000 |
-3.555 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.504 |
10.000 |
-3.496 |
CSe2 |
Carbon diselenide |
7.956 |
11.269 |
-3.313 |
GeCl4 |
Germanium Tetrachloride |
9.300 |
12.490 |
-3.190 |
AsCl3 |
Arsenous trichloride |
8.280 |
11.370 |
-3.090 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.847 |
17.886 |
-3.039 |
C14H10 |
Anthracene |
23.730 |
26.700 |
-2.970 |
BBr3 |
Boron tribromide |
8.518 |
11.351 |
-2.833 |
BCl3 |
Borane, trichloro- |
5.897 |
8.700 |
-2.803 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.478 |
10.260 |
-2.782 |
CH2Br2 |
dibromomethane |
5.899 |
8.680 |
-2.781 |
CS2 |
Carbon disulfide |
5.993 |
8.749 |
-2.756 |
CCl3CHO |
trichloroacetaldehyde |
7.768 |
10.500 |
-2.732 |
Cl2CS |
Thiophosgene |
6.845 |
9.573 |
-2.728 |
CCl4 |
Carbon tetrachloride |
7.318 |
10.002 |
-2.684 |
As4 |
Arsenic tetramer |
14.882 |
17.293 |
-2.411 |
CH2CHCHCH2 |
1,3-Butadiene |
6.475 |
8.881 |
-2.406 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.017 |
8.401 |
-2.384 |
CHCl3 |
Chloroform |
5.796 |
8.129 |
-2.333 |
CH2Cl2 |
Methylene chloride |
4.346 |
6.659 |
-2.314 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.298 |
15.610 |
-2.312 |
C2H3Br |
vinyl bromide |
5.287 |
7.590 |
-2.303 |
Br2 |
Bromine diatomic |
4.155 |
6.431 |
-2.276 |
CH3CHBrCH3 |
i-propyl bromide |
7.342 |
9.600 |
-2.258 |
CHFCl2 |
fluorodichloromethane |
4.412 |
6.611 |
-2.198 |
HCCCl |
Chloroacetylene |
3.883 |
6.070 |
-2.187 |
C10H8 |
naphthalene |
15.303 |
17.400 |
-2.096 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.977 |
8.000 |
-2.023 |
N2O4 |
Dinitrogen tetroxide |
4.480 |
6.495 |
-2.015 |
C6H5OCH3 |
Anisole |
11.093 |
13.100 |
-2.007 |
C6H5CHO |
benzaldehyde |
10.796 |
12.800 |
-2.005 |
C24H12 |
Coronene |
40.532 |
42.499 |
-1.968 |
CF2Cl2 |
difluorodichloromethane |
4.403 |
6.370 |
-1.967 |
Cl2 |
Chlorine diatomic |
2.644 |
4.610 |
-1.966 |
BrCN |
Cyanogen bromide |
3.869 |
5.824 |
-1.955 |
C9H20 |
Nonane |
15.468 |
17.370 |
-1.902 |
C10H22 |
Decane |
17.199 |
19.100 |
-1.901 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.843 |
13.729 |
-1.886 |
H2Se |
Hydrogen selenide |
2.892 |
4.770 |
-1.878 |
C6H15N |
triethylamine |
11.508 |
13.380 |
-1.871 |
CH3Br |
methyl bromide |
3.742 |
5.610 |
-1.868 |
CF3Br |
Bromotrifluoromethane |
3.786 |
5.650 |
-1.865 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.712 |
6.499 |
-1.787 |
C6H5CHCH2 |
Styrene |
12.625 |
14.409 |
-1.785 |
C2H4S |
Thiirane |
5.131 |
6.910 |
-1.778 |
BeH2 |
beryllium dihydride |
2.571 |
4.340 |
-1.770 |
CH3CH2CH2Br |
n-propyl bromide |
7.308 |
9.070 |
-1.762 |
CH3SCH3 |
Dimethyl sulfide |
5.796 |
7.550 |
-1.754 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.755 |
6.499 |
-1.745 |
C2H6O2S |
Dimethyl sulfone |
6.665 |
8.401 |
-1.735 |
C3F8 |
perfluoropropane |
4.790 |
6.525 |
-1.735 |
C6H5Cl |
chlorobenzene |
10.140 |
11.861 |
-1.721 |
P |
Phosphorus atom |
1.911 |
3.630 |
-1.719 |
C2H5Br |
Ethyl bromide |
5.562 |
7.280 |
-1.719 |
C6H4O2 |
parabenzoquinone |
9.511 |
11.229 |
-1.719 |
HBr |
hydrogen bromide |
1.910 |
3.616 |
-1.705 |
C6H5OH |
phenol |
9.206 |
10.909 |
-1.704 |
C6H5F |
Fluorobenzene |
8.513 |
10.200 |
-1.687 |
CH3CH2SH |
ethanethiol |
5.721 |
7.380 |
-1.659 |
CH2ClCH2OH |
2-Chloroethanol |
5.231 |
6.880 |
-1.649 |
CH3CH2SH |
ethanethiol |
5.769 |
7.380 |
-1.610 |
CF3Cl |
Methane, chlorotrifluoro- |
3.040 |
4.650 |
-1.610 |
C2H8N2 |
Ethylenediamine |
5.632 |
7.200 |
-1.569 |
OCS |
Carbonyl sulfide |
3.526 |
5.090 |
-1.564 |
C3H8O2 |
Methane, dimethoxy- |
6.146 |
7.700 |
-1.553 |
C4H5N |
Pyrrole |
6.392 |
7.940 |
-1.547 |
C6H12 |
Cyclohexane |
9.459 |
11.000 |
-1.540 |
C6H12 |
hex-1-ene |
10.128 |
11.650 |
-1.522 |
CH3CH2CH2CN |
Butanenitrile |
6.882 |
8.400 |
-1.518 |
C6H10O |
cyclohexanone |
9.550 |
11.061 |
-1.511 |
C8H18 |
Octane |
13.747 |
15.239 |
-1.492 |
C4H4O |
Furan |
5.757 |
7.230 |
-1.473 |
SeF6 |
Selenium hexafluoride |
3.851 |
5.320 |
-1.469 |
C5H10O |
3-Pentanone |
8.463 |
9.930 |
-1.467 |
CH2FCl |
fluorochloromethane |
3.075 |
4.509 |
-1.434 |
C6H6 |
Benzene |
8.527 |
9.959 |
-1.433 |
C6H5CH3 |
toluene |
10.430 |
11.861 |
-1.431 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.548 |
7.969 |
-1.422 |
CHCCH2CH3 |
1-Butyne |
5.992 |
7.410 |
-1.418 |
H2S |
Hydrogen sulfide |
2.220 |
3.631 |
-1.411 |
NH2CH2CH2CH3 |
1-Propanamine |
6.293 |
7.700 |
-1.407 |
C5H8O |
Cyclopentanone |
7.850 |
9.250 |
-1.400 |
C4H6O2 |
2,3-Butanedione |
6.801 |
8.201 |
-1.399 |
C3H7OC3H7 |
di-n-propyl ether |
10.829 |
12.219 |
-1.391 |
CH3Cl |
Methyl chloride |
3.036 |
4.416 |
-1.380 |
C3H4N2 |
1H-Imidazole |
5.712 |
7.090 |
-1.378 |
C2F6 |
hexafluoroethane |
3.297 |
4.668 |
-1.371 |
C4H10O |
Methyl propyl ether |
7.500 |
8.860 |
-1.360 |
AsH3 |
Arsine |
4.109 |
5.468 |
-1.359 |
CH3CH2COOH |
Propanoic Acid |
5.602 |
6.960 |
-1.358 |
CHF2Cl |
difluorochloromethane |
3.084 |
4.440 |
-1.356 |
CH2CHCHO |
Acrolein |
5.029 |
6.379 |
-1.350 |
CH3COCH2CH3 |
2-Butanone |
6.845 |
8.190 |
-1.345 |
Cl |
Chlorine atom |
0.836 |
2.180 |
-1.344 |
C7H16 |
heptane |
12.029 |
13.371 |
-1.342 |
C5H11N |
Piperidine |
8.980 |
10.320 |
-1.340 |
C3H7NO |
dimethylformamide |
6.475 |
7.809 |
-1.335 |
CH2CHCH2CH2CH3 |
1-pentene |
8.316 |
9.650 |
-1.334 |
O3 |
Ozone |
1.771 |
3.079 |
-1.309 |
CF3CHF2 |
pentafluoroethane |
3.320 |
4.623 |
-1.303 |
C3H7OC3H7 |
di-n-propyl ether |
10.933 |
12.219 |
-1.287 |
C3H7ONO |
Propyl nitrite |
7.215 |
8.500 |
-1.285 |
CH3CCH |
propyne |
4.266 |
5.550 |
-1.284 |
C5H11N |
Piperidine |
9.059 |
10.320 |
-1.261 |
C5H10 |
Cyclopentane |
7.910 |
9.170 |
-1.259 |
CH2CO |
Ketene |
3.150 |
4.400 |
-1.249 |
SF6 |
Sulfur Hexafluoride |
3.249 |
4.490 |
-1.241 |
CH2CHCH2CH2CH3 |
1-pentene |
8.408 |
9.650 |
-1.241 |
C4H8O2 |
Ethyl acetate |
7.379 |
8.620 |
-1.241 |
C10H16 |
adamantane |
14.693 |
15.930 |
-1.236 |
HCl |
Hydrogen chloride |
1.283 |
2.515 |
-1.232 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.833 |
8.049 |
-1.217 |
C3H7ONO |
Propyl nitrite |
7.290 |
8.500 |
-1.210 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.344 |
4.549 |
-1.205 |
CH2CHCHO |
Acrolein |
5.175 |
6.379 |
-1.205 |
CH3SH |
Methanethiol |
3.988 |
5.186 |
-1.199 |
C4H10O |
1-Butanol |
7.393 |
8.570 |
-1.176 |
SO2 |
Sulfur dioxide |
2.716 |
3.882 |
-1.167 |
N2H4 |
Hydrazine |
2.305 |
3.460 |
-1.156 |
HCOOC2H5 |
Ethyl formate |
5.732 |
6.880 |
-1.148 |
CH3NO2 |
Methane, nitro- |
3.661 |
4.800 |
-1.139 |
C2N2 |
Cyanogen |
3.876 |
5.015 |
-1.138 |
CH2CHCH2CH3 |
1-Butene |
6.693 |
7.830 |
-1.137 |
C6H5CN |
phenyl cyanide |
10.859 |
11.981 |
-1.121 |
C3H6O3 |
1,3,5-Trioxane |
5.907 |
7.020 |
-1.113 |
CH3CH2CHO |
Propanal |
5.245 |
6.350 |
-1.104 |
C2H2 |
Acetylene |
2.388 |
3.487 |
-1.098 |
C3H5Cl |
1-Propene, 3-chloro- |
6.304 |
7.400 |
-1.096 |
C3F6 |
hexafluoropropene |
4.747 |
5.838 |
-1.092 |
SO3 |
Sulfur trioxide |
3.211 |
4.297 |
-1.087 |
C4H2 |
Diacetylene |
5.730 |
6.811 |
-1.080 |
Ar |
Argon atom |
0.585 |
1.664 |
-1.080 |
F2SO |
Thionyl Fluoride |
2.851 |
3.927 |
-1.076 |
C12H10 |
biphenyl |
18.568 |
19.640 |
-1.073 |
CH3CH2CH2CH3 |
Butane |
6.948 |
8.020 |
-1.072 |
CHONH2 |
formamide |
3.009 |
4.080 |
-1.071 |
CHONH2 |
formamide |
3.009 |
4.080 |
-1.071 |
CH3CH(CH3)CH3 |
Isobutane |
6.940 |
8.009 |
-1.069 |
GeF4 |
Germanium tetrafluoride |
2.981 |
4.050 |
-1.068 |
NF3 |
Nitrogen trifluoride |
1.743 |
2.810 |
-1.067 |
Si2H6 |
disilane |
8.345 |
9.410 |
-1.065 |
C2H5CN |
ethyl cyanide |
5.179 |
6.240 |
-1.061 |
NO2 |
Nitrogen dioxide |
1.857 |
2.910 |
-1.053 |
CH3OCH3 |
Dimethyl ether |
4.121 |
5.160 |
-1.039 |
CH3COCH3 |
Acetone |
5.241 |
6.270 |
-1.028 |
CH3CH2OH |
Ethanol |
4.085 |
5.112 |
-1.028 |
CH2CHCH3 |
Propene |
4.968 |
5.990 |
-1.022 |
C3H6 |
Cyclopropane |
4.627 |
5.640 |
-1.013 |
C2H4 |
Ethylene |
3.182 |
4.188 |
-1.006 |
C2H4O |
Ethylene oxide |
3.469 |
4.431 |
-0.962 |
N2O |
Nitrous oxide |
2.037 |
2.998 |
-0.961 |
C3H7OH |
1-Propanol |
5.715 |
6.670 |
-0.954 |
CHF3 |
Methane, trifluoro- |
1.853 |
2.801 |
-0.947 |
C3H7OH |
1-Propanol |
5.724 |
6.670 |
-0.946 |
C6F6 |
hexafluorobenzene |
8.674 |
9.580 |
-0.906 |
HCOOH |
Formic acid |
2.417 |
3.319 |
-0.902 |
CH2F2 |
Methane, difluoro- |
1.879 |
2.761 |
-0.881 |
CH2CCH2 |
allene |
4.814 |
5.690 |
-0.876 |
HCOOH |
Formic acid |
2.456 |
3.319 |
-0.864 |
PF5 |
Phosphorus pentafluoride |
2.822 |
3.650 |
-0.828 |
CH3OH |
Methyl alcohol |
2.403 |
3.210 |
-0.807 |
CH3NH2 |
methyl amine |
2.949 |
3.754 |
-0.804 |
NH3 |
Ammonia |
1.304 |
2.103 |
-0.799 |
H2CO |
Formaldehyde |
1.978 |
2.770 |
-0.791 |
PH3 |
Phosphine |
3.460 |
4.237 |
-0.776 |
SiH4 |
Silane |
4.010 |
4.777 |
-0.768 |
HCN |
Hydrogen cyanide |
1.832 |
2.593 |
-0.761 |
CH3CN |
Acetonitrile |
3.524 |
4.280 |
-0.755 |
B |
Boron atom |
2.297 |
3.030 |
-0.733 |
O2 |
Oxygen diatomic |
0.843 |
1.562 |
-0.719 |
H2O |
Water |
0.785 |
1.501 |
-0.716 |
CO2 |
Carbon dioxide |
1.797 |
2.507 |
-0.710 |
C2H6 |
Ethane |
3.551 |
4.226 |
-0.675 |
C3H2N2 |
Malononitrile |
5.145 |
5.790 |
-0.645 |
NO |
Nitric oxide |
1.054 |
1.698 |
-0.645 |
O2 |
Oxygen diatomic |
0.918 |
1.562 |
-0.644 |
C3H8 |
Propane |
5.282 |
5.921 |
-0.640 |
CH3F |
Methyl fluoride |
1.916 |
2.540 |
-0.623 |
CH3CHO |
Acetaldehyde |
3.667 |
4.278 |
-0.611 |
C2H6 |
Ethane |
3.617 |
4.226 |
-0.609 |
FCN |
Cyanogen fluoride |
1.946 |
2.550 |
-0.604 |
C2H5F |
fluoroethane |
3.560 |
4.164 |
-0.604 |
F2 |
Fluorine diatomic |
0.617 |
1.160 |
-0.543 |
B2H6 |
Diborane |
4.573 |
5.115 |
-0.542 |
CO |
Carbon monoxide |
1.436 |
1.953 |
-0.517 |
CH4 |
Methane |
1.960 |
2.448 |
-0.488 |
N2 |
Nitrogen diatomic |
1.223 |
1.710 |
-0.487 |
HF |
Hydrogen fluoride |
0.371 |
0.800 |
-0.429 |
GeH4 |
Germane |
4.386 |
4.770 |
-0.384 |
CO |
Carbon monoxide |
1.572 |
1.953 |
-0.381 |
HD |
Deuterium hydride |
0.446 |
0.791 |
-0.344 |
H2 |
Hydrogen diatomic |
0.446 |
0.787 |
-0.341 |
D2 |
Deuterium diatomic |
0.446 |
0.783 |
-0.337 |
Ne |
Neon atom |
0.073 |
0.381 |
-0.308 |
H2+ |
Hydrogen cation |
0.339 |
0.469 |
-0.131 |
B3N3H6 |
borazine |
7.970 |
8.000 |
-0.031 |
N2 |
Nitrogen diatomic |
1.992 |
1.710 |
0.282 |
Be |
Beryllium atom |
6.292 |
5.600 |
0.692 |
C10H8 |
Azulene |
16.767 |
15.520 |
1.247 |
CaO |
Calcium monoxide |
6.299 |
2.841 |
3.458 |