species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.659 |
|
|
C60 |
Buckminsterfullerene |
72.551 |
79.000 |
-6.449 |
ClF3 |
Chlorine trifluoride |
2.878 |
7.483 |
-4.606 |
ClF3 |
Chlorine trifluoride |
3.312 |
7.483 |
-4.171 |
SiH3Cl |
chlorosilane |
5.226 |
9.113 |
-3.887 |
PBr3 |
Phosphorus tribromide |
10.638 |
14.380 |
-3.742 |
CSe2 |
Carbon diselenide |
7.816 |
11.269 |
-3.454 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.700 |
10.000 |
-3.300 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.747 |
10.000 |
-3.253 |
AsCl3 |
Arsenous trichloride |
8.416 |
11.370 |
-2.955 |
PCl3 |
Phosphorus trichloride |
7.721 |
10.634 |
-2.912 |
GeCl4 |
Germanium Tetrachloride |
9.604 |
12.490 |
-2.887 |
As4 |
Arsenic tetramer |
14.500 |
17.293 |
-2.794 |
C16H10 |
Pyrene |
26.958 |
29.720 |
-2.762 |
CH2Br2 |
dibromomethane |
5.947 |
8.680 |
-2.733 |
BBr3 |
Boron tribromide |
8.684 |
11.351 |
-2.667 |
Cl2CS |
Thiophosgene |
6.957 |
9.573 |
-2.616 |
BCl3 |
Borane, trichloro- |
6.092 |
8.700 |
-2.608 |
SiCl4 |
Silane, tetrachloro- |
8.789 |
11.269 |
-2.481 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.478 |
17.886 |
-2.408 |
Br2 |
Bromine diatomic |
4.053 |
6.431 |
-2.378 |
CH2CHCHCH2 |
1,3-Butadiene |
6.672 |
8.881 |
-2.209 |
C2H3Br |
vinyl bromide |
5.387 |
7.590 |
-2.203 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.216 |
8.401 |
-2.185 |
HCCCl |
Chloroacetylene |
3.962 |
6.070 |
-2.108 |
Cl2 |
Chlorine diatomic |
2.597 |
4.610 |
-2.013 |
N2O4 |
Dinitrogen tetroxide |
4.489 |
6.495 |
-2.006 |
P4 |
Phosphorus tetramer |
11.594 |
13.589 |
-1.995 |
BrCN |
Cyanogen bromide |
3.931 |
5.824 |
-1.893 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.153 |
8.000 |
-1.847 |
CH3Br |
methyl bromide |
3.766 |
5.610 |
-1.844 |
H2Se |
Hydrogen selenide |
2.936 |
4.770 |
-1.835 |
CF3Br |
Bromotrifluoromethane |
3.863 |
5.650 |
-1.787 |
C2H4S |
Thiirane |
5.206 |
6.910 |
-1.704 |
HBr |
hydrogen bromide |
1.924 |
3.616 |
-1.691 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.947 |
15.610 |
-1.662 |
C5H11Cl |
Pentane, 1-chloro- |
10.347 |
12.000 |
-1.653 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.890 |
6.499 |
-1.609 |
C2H5Br |
Ethyl bromide |
5.700 |
7.280 |
-1.580 |
CH3SCH3 |
Dimethyl sulfide |
5.970 |
7.550 |
-1.580 |
BeH2 |
beryllium dihydride |
2.761 |
4.340 |
-1.579 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.172 |
13.729 |
-1.558 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.953 |
6.499 |
-1.547 |
OCS |
Carbonyl sulfide |
3.549 |
5.090 |
-1.542 |
PF3 |
Phosphorus trifluoride |
2.941 |
4.414 |
-1.474 |
CH3CH2SH |
ethanethiol |
5.908 |
7.380 |
-1.471 |
C6H5F |
Fluorobenzene |
8.731 |
10.200 |
-1.469 |
CH2ClCH2OH |
2-Chloroethanol |
5.437 |
6.880 |
-1.444 |
C2H6O2S |
Dimethyl sulfone |
6.970 |
8.401 |
-1.431 |
CH3CH2SH |
ethanethiol |
5.976 |
7.380 |
-1.403 |
C4H5N |
Pyrrole |
6.551 |
7.940 |
-1.389 |
H2S |
Hydrogen sulfide |
2.275 |
3.631 |
-1.356 |
O3 |
Ozone |
1.738 |
3.079 |
-1.341 |
CH2FCl |
fluorochloromethane |
3.173 |
4.509 |
-1.336 |
CH3Cl |
Methyl chloride |
3.093 |
4.416 |
-1.323 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.566 |
9.879 |
-1.313 |
SeF6 |
Selenium hexafluoride |
4.013 |
5.320 |
-1.307 |
AsH3 |
Arsine |
4.200 |
5.468 |
-1.268 |
C5H12 |
Propane, 2,2-dimethyl- |
9.005 |
10.240 |
-1.235 |
CH3CH2CH2CN |
Butanenitrile |
7.169 |
8.400 |
-1.231 |
HCl |
Hydrogen chloride |
1.303 |
2.515 |
-1.212 |
C3H4N2 |
1H-Imidazole |
5.887 |
7.090 |
-1.203 |
CH2CO |
Ketene |
3.217 |
4.400 |
-1.183 |
CHCCH2CH3 |
1-Butyne |
6.235 |
7.410 |
-1.175 |
C6H15N |
triethylamine |
12.217 |
13.380 |
-1.163 |
CF3CHF2 |
pentafluoroethane |
3.474 |
4.623 |
-1.150 |
SF6 |
Sulfur Hexafluoride |
3.356 |
4.490 |
-1.134 |
C9H20 |
Nonane |
16.249 |
17.370 |
-1.121 |
CH3CCH |
propyne |
4.430 |
5.550 |
-1.120 |
SO2 |
Sulfur dioxide |
2.763 |
3.882 |
-1.119 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.890 |
8.000 |
-1.110 |
CH3SH |
Methanethiol |
4.080 |
5.186 |
-1.107 |
C4H6O2 |
2,3-Butanedione |
7.121 |
8.201 |
-1.080 |
C4H6O2 |
2,3-Butanedione |
7.121 |
8.201 |
-1.080 |
NH2CH2CH2CH3 |
1-Propanamine |
6.622 |
7.700 |
-1.078 |
CH3CH2COOH |
Propanoic Acid |
5.886 |
6.960 |
-1.074 |
NO2 |
Nitrogen dioxide |
1.844 |
2.910 |
-1.066 |
C6H12 |
hex-1-ene |
10.589 |
11.650 |
-1.062 |
C5H8O |
Cyclopentanone |
8.192 |
9.250 |
-1.057 |
C4H6O2 |
2,3-Butanedione |
7.146 |
8.201 |
-1.055 |
C2N2 |
Cyanogen |
3.964 |
5.015 |
-1.051 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.507 |
4.549 |
-1.042 |
C10H22 |
Decane |
18.071 |
19.100 |
-1.029 |
C6H10 |
1-Hexyne |
9.883 |
10.900 |
-1.018 |
NF3 |
Nitrogen trifluoride |
1.795 |
2.810 |
-1.015 |
F2SO |
Thionyl Fluoride |
2.940 |
3.927 |
-0.987 |
C5H10 |
2-Pentene, (E)- |
8.853 |
9.839 |
-0.986 |
SO3 |
Sulfur trioxide |
3.323 |
4.297 |
-0.975 |
C5H10 |
Cyclopentane |
8.218 |
9.170 |
-0.952 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.109 |
8.049 |
-0.941 |
N2O |
Nitrous oxide |
2.058 |
2.998 |
-0.940 |
CHOCHCHCH3 |
2-Butenal |
7.563 |
8.500 |
-0.937 |
C4H10O |
Methyl propyl ether |
7.930 |
8.860 |
-0.930 |
C5H12O |
Propane, 1-ethoxy- |
9.765 |
10.680 |
-0.915 |
C3F6 |
hexafluoropropene |
4.925 |
5.838 |
-0.914 |
C4H2 |
Diacetylene |
5.914 |
6.811 |
-0.896 |
C3H7ONO |
Propyl nitrite |
7.615 |
8.500 |
-0.885 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.522 |
4.400 |
-0.877 |
GeF4 |
Germanium tetrafluoride |
3.182 |
4.050 |
-0.868 |
CH2CHCH2CH3 |
1-Butene |
6.964 |
7.830 |
-0.866 |
CHONH2 |
formamide |
3.215 |
4.080 |
-0.865 |
CHONH2 |
formamide |
3.215 |
4.080 |
-0.864 |
CH3CCCH3 |
2-Butyne |
6.620 |
7.480 |
-0.861 |
C4H8O2 |
Ethyl acetate |
7.766 |
8.620 |
-0.854 |
C3H7ONO |
Propyl nitrite |
7.685 |
8.500 |
-0.814 |
C4H10O |
2-Butanol, (.+/-.)- |
7.778 |
8.570 |
-0.792 |
C3H7OC3H7 |
di-n-propyl ether |
11.431 |
12.219 |
-0.788 |
C4H10O |
1-Butanol |
7.787 |
8.570 |
-0.783 |
CH2CCH2 |
allene |
4.920 |
5.690 |
-0.770 |
C4H5N |
(E)-2-Butenenitrile |
7.434 |
8.201 |
-0.767 |
C3H6O3 |
1,3,5-Trioxane |
6.258 |
7.020 |
-0.761 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.832 |
9.591 |
-0.758 |
HCOOH |
Formic acid |
2.564 |
3.319 |
-0.756 |
NH3 |
Ammonia |
1.351 |
2.103 |
-0.752 |
CH3CH2CH2CH3 |
Butane |
7.277 |
8.020 |
-0.742 |
HCN |
Hydrogen cyanide |
1.858 |
2.593 |
-0.735 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.167 |
7.880 |
-0.714 |
HCOOH |
Formic acid |
2.615 |
3.319 |
-0.704 |
H2O |
Water |
0.810 |
1.501 |
-0.691 |
C3H7OC3H7 |
di-n-propyl ether |
11.533 |
12.219 |
-0.687 |
PF5 |
Phosphorus pentafluoride |
2.969 |
3.650 |
-0.681 |
CH3OH |
Methyl alcohol |
2.531 |
3.210 |
-0.678 |
H2CO |
Formaldehyde |
2.092 |
2.770 |
-0.678 |
O2 |
Oxygen diatomic |
0.893 |
1.562 |
-0.669 |
PH3 |
Phosphine |
3.577 |
4.237 |
-0.659 |
BF3 |
Borane, trifluoro- |
1.761 |
2.420 |
-0.659 |
Si2H6 |
disilane |
8.776 |
9.410 |
-0.633 |
CH3CN |
Acetonitrile |
3.647 |
4.280 |
-0.633 |
SiF4 |
Silicon tetrafluoride |
2.690 |
3.319 |
-0.629 |
F2 |
Fluorine diatomic |
0.585 |
1.160 |
-0.576 |
FCN |
Cyanogen fluoride |
1.987 |
2.550 |
-0.563 |
C2H6 |
Ethane |
3.682 |
4.226 |
-0.544 |
SiH4 |
Silane |
4.251 |
4.777 |
-0.527 |
CH3F |
Methyl fluoride |
2.020 |
2.540 |
-0.520 |
CO |
Carbon monoxide |
1.461 |
1.953 |
-0.492 |
N2 |
Nitrogen diatomic |
1.232 |
1.710 |
-0.478 |
C2H6 |
Ethane |
3.763 |
4.226 |
-0.463 |
C24H12 |
Coronene |
42.037 |
42.499 |
-0.462 |
HF |
Hydrogen fluoride |
0.379 |
0.800 |
-0.421 |
C3H8 |
Propane |
5.524 |
5.921 |
-0.397 |
CH3CHO |
Acetaldehyde |
3.885 |
4.278 |
-0.394 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.330 |
HD |
Deuterium hydride |
0.478 |
0.791 |
-0.313 |
H2 |
Hydrogen diatomic |
0.478 |
0.787 |
-0.309 |
D2 |
Deuterium diatomic |
0.478 |
0.783 |
-0.305 |
GeH4 |
Germane |
4.586 |
4.770 |
-0.184 |
H2+ |
Hydrogen cation |
0.367 |
0.469 |
-0.103 |
B3N3H6 |
borazine |
8.391 |
8.000 |
0.390 |
Be |
Beryllium atom |
6.286 |
5.600 |
0.686 |
C10H8 |
Azulene |
17.042 |
15.520 |
1.522 |
MgO |
magnesium oxide |
6.363 |
1.750 |
4.613 |