species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.887 |
|
|
K |
Potassium atom |
7.890 |
43.400 |
-35.510 |
C60 |
Buckminsterfullerene |
49.238 |
79.000 |
-29.762 |
C24H12 |
Coronene |
26.914 |
42.499 |
-15.585 |
C16H10 |
Pyrene |
16.768 |
29.720 |
-12.952 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.024 |
17.886 |
-11.862 |
C10H22 |
Decane |
8.256 |
19.100 |
-10.843 |
C9H20 |
Nonane |
7.433 |
17.370 |
-9.937 |
As4 |
Arsenic tetramer |
7.791 |
17.293 |
-9.502 |
PBr3 |
Phosphorus tribromide |
5.108 |
14.380 |
-9.272 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.422 |
15.610 |
-9.188 |
GeCl4 |
Germanium Tetrachloride |
4.379 |
12.490 |
-8.111 |
C10H8 |
naphthalene |
9.309 |
17.400 |
-8.091 |
C6H15N |
triethylamine |
5.612 |
13.380 |
-7.768 |
BBr3 |
Boron tribromide |
3.631 |
11.351 |
-7.720 |
CSe2 |
Carbon diselenide |
3.955 |
11.269 |
-7.315 |
SiH3Cl |
chlorosilane |
2.024 |
9.113 |
-7.089 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.728 |
13.729 |
-7.001 |
AsCl3 |
Arsenous trichloride |
4.463 |
11.370 |
-6.907 |
C3H7OC3H7 |
di-n-propyl ether |
5.361 |
12.219 |
-6.859 |
C3H7OC3H7 |
di-n-propyl ether |
5.446 |
12.219 |
-6.773 |
C6H12 |
hex-1-ene |
5.002 |
11.650 |
-6.648 |
CCl3CHO |
trichloroacetaldehyde |
3.983 |
10.500 |
-6.517 |
C6H5CHO |
benzaldehyde |
6.333 |
12.800 |
-6.467 |
CH3CHBrCH3 |
i-propyl bromide |
3.208 |
9.600 |
-6.392 |
CCl4 |
Carbon tetrachloride |
3.725 |
10.002 |
-6.278 |
CH2Br2 |
dibromomethane |
2.410 |
8.680 |
-6.270 |
Cl2CS |
Thiophosgene |
3.364 |
9.573 |
-6.209 |
Si2H6 |
disilane |
3.315 |
9.410 |
-6.095 |
BCl3 |
Borane, trichloro- |
2.713 |
8.700 |
-5.987 |
CS2 |
Carbon disulfide |
2.799 |
8.749 |
-5.950 |
C5H10O |
3-Pentanone |
4.266 |
9.930 |
-5.663 |
CH2CHCH2CH2CH3 |
1-pentene |
4.077 |
9.650 |
-5.573 |
ClF3 |
Chlorine trifluoride |
1.953 |
7.483 |
-5.530 |
CH2CHCHCH2 |
1,3-Butadiene |
3.392 |
8.881 |
-5.489 |
CHCl3 |
Chloroform |
2.829 |
8.129 |
-5.300 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.757 |
8.000 |
-5.244 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.159 |
8.401 |
-5.242 |
C5H8O |
Cyclopentanone |
4.101 |
9.250 |
-5.149 |
C4H10O |
Methyl propyl ether |
3.726 |
8.860 |
-5.134 |
C6H6 |
Benzene |
4.875 |
9.959 |
-5.084 |
C2H5Br |
Ethyl bromide |
2.351 |
7.280 |
-4.929 |
CH3CH2CH2CN |
Butanenitrile |
3.473 |
8.400 |
-4.927 |
CH3SCH3 |
Dimethyl sulfide |
2.650 |
7.550 |
-4.900 |
C4H10O |
1-Butanol |
3.689 |
8.570 |
-4.880 |
Br2 |
Bromine diatomic |
1.620 |
6.431 |
-4.811 |
CH3CH2SH |
ethanethiol |
2.596 |
7.380 |
-4.784 |
CH3CH2CH2CH3 |
Butane |
3.237 |
8.020 |
-4.782 |
C10H8 |
Azulene |
10.821 |
15.520 |
-4.699 |
C4H8O2 |
Ethyl acetate |
3.958 |
8.620 |
-4.662 |
ClF3 |
Chlorine trifluoride |
2.842 |
7.483 |
-4.641 |
CH2Cl2 |
Methylene chloride |
2.022 |
6.659 |
-4.637 |
NH2CH2CH2CH3 |
1-Propanamine |
3.087 |
7.700 |
-4.613 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.463 |
8.049 |
-4.586 |
C3H7ONO |
Propyl nitrite |
3.941 |
8.500 |
-4.559 |
CH2CHCH2CH3 |
1-Butene |
3.291 |
7.830 |
-4.539 |
CHCCH2CH3 |
1-Butyne |
2.928 |
7.410 |
-4.482 |
C2H4S |
Thiirane |
2.428 |
6.910 |
-4.482 |
C4H5N |
Pyrrole |
3.541 |
7.940 |
-4.399 |
HCCCl |
Chloroacetylene |
1.735 |
6.070 |
-4.335 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.667 |
7.969 |
-4.302 |
CH2ClCH2OH |
2-Chloroethanol |
2.632 |
6.880 |
-4.249 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.316 |
6.499 |
-4.183 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.321 |
6.499 |
-4.179 |
CH3Br |
methyl bromide |
1.487 |
5.610 |
-4.123 |
BrCN |
Cyanogen bromide |
1.718 |
5.824 |
-4.106 |
C4H4O |
Furan |
3.186 |
7.230 |
-4.044 |
CH3CH2COOH |
Propanoic Acid |
3.023 |
6.960 |
-3.937 |
CF2Cl2 |
difluorodichloromethane |
2.439 |
6.370 |
-3.931 |
AsH3 |
Arsine |
1.592 |
5.468 |
-3.876 |
C4H2 |
Diacetylene |
2.939 |
6.811 |
-3.872 |
C3H4N2 |
1H-Imidazole |
3.239 |
7.090 |
-3.851 |
C3H7OH |
1-Propanol |
2.833 |
6.670 |
-3.837 |
C2H6O2S |
Dimethyl sulfone |
4.602 |
8.401 |
-3.798 |
HCOOC2H5 |
Ethyl formate |
3.084 |
6.880 |
-3.796 |
CH3CH2CHO |
Propanal |
2.588 |
6.350 |
-3.762 |
CH2CHCHO |
Acrolein |
2.664 |
6.379 |
-3.715 |
CF3Br |
Bromotrifluoromethane |
1.949 |
5.650 |
-3.701 |
H2Se |
Hydrogen selenide |
1.105 |
4.770 |
-3.665 |
CH3COCH3 |
Acetone |
2.609 |
6.270 |
-3.661 |
C2H5CN |
ethyl cyanide |
2.621 |
6.240 |
-3.619 |
CH2CHCHO |
Acrolein |
2.775 |
6.379 |
-3.604 |
C3H6O3 |
1,3,5-Trioxane |
3.430 |
7.020 |
-3.589 |
CH2CHCH3 |
Propene |
2.434 |
5.990 |
-3.555 |
C3H8 |
Propane |
2.408 |
5.921 |
-3.513 |
CH3CCH |
propyne |
2.058 |
5.550 |
-3.492 |
CH3SH |
Methanethiol |
1.760 |
5.186 |
-3.427 |
Cl2 |
Chlorine diatomic |
1.196 |
4.610 |
-3.414 |
C3H6 |
Cyclopropane |
2.231 |
5.640 |
-3.409 |
GeH4 |
Germane |
1.369 |
4.770 |
-3.401 |
OCS |
Carbonyl sulfide |
1.731 |
5.090 |
-3.359 |
SiH4 |
Silane |
1.479 |
4.777 |
-3.298 |
CH3OCH3 |
Dimethyl ether |
2.039 |
5.160 |
-3.121 |
CH2CCH2 |
allene |
2.585 |
5.690 |
-3.105 |
B2H6 |
Diborane |
2.033 |
5.115 |
-3.083 |
BeH2 |
beryllium dihydride |
1.259 |
4.340 |
-3.081 |
CH3Cl |
Methyl chloride |
1.337 |
4.416 |
-3.079 |
CH3CH2OH |
Ethanol |
2.034 |
5.112 |
-3.079 |
HBr |
hydrogen bromide |
0.538 |
3.616 |
-3.078 |
P |
Phosphorus atom |
0.639 |
3.630 |
-2.991 |
CF3Cl |
Methane, chlorotrifluoro- |
1.763 |
4.650 |
-2.887 |
C2N2 |
Cyanogen |
2.144 |
5.015 |
-2.870 |
PH3 |
Phosphine |
1.386 |
4.237 |
-2.850 |
H2S |
Hydrogen sulfide |
0.877 |
3.631 |
-2.753 |
CH2CO |
Ketene |
1.715 |
4.400 |
-2.685 |
C2H4 |
Ethylene |
1.536 |
4.188 |
-2.652 |
C2H4O |
Ethylene oxide |
1.796 |
4.431 |
-2.635 |
C2H6 |
Ethane |
1.594 |
4.226 |
-2.632 |
C2H6 |
Ethane |
1.612 |
4.226 |
-2.614 |
CH3NO2 |
Methane, nitro- |
2.217 |
4.800 |
-2.583 |
SeF6 |
Selenium hexafluoride |
2.770 |
5.320 |
-2.550 |
CH3CHO |
Acetaldehyde |
1.785 |
4.278 |
-2.493 |
CH3CN |
Acetonitrile |
1.787 |
4.280 |
-2.493 |
CF3CHF2 |
pentafluoroethane |
2.166 |
4.623 |
-2.458 |
CHONH2 |
formamide |
1.663 |
4.080 |
-2.417 |
C2H2 |
Acetylene |
1.086 |
3.487 |
-2.401 |
CHONH2 |
formamide |
1.684 |
4.080 |
-2.395 |
GeF4 |
Germanium tetrafluoride |
1.688 |
4.050 |
-2.362 |
CH3NH2 |
methyl amine |
1.456 |
3.754 |
-2.298 |
SO2 |
Sulfur dioxide |
1.619 |
3.882 |
-2.264 |
HCl |
Hydrogen chloride |
0.436 |
2.515 |
-2.079 |
F2SO |
Thionyl Fluoride |
1.849 |
3.927 |
-2.078 |
N2H4 |
Hydrazine |
1.385 |
3.460 |
-2.075 |
CH3OH |
Methyl alcohol |
1.218 |
3.210 |
-1.992 |
O3 |
Ozone |
1.089 |
3.079 |
-1.990 |
HCOOH |
Formic acid |
1.362 |
3.319 |
-1.957 |
HCOOH |
Formic acid |
1.401 |
3.319 |
-1.918 |
H2CO |
Formaldehyde |
0.944 |
2.770 |
-1.825 |
SO3 |
Sulfur trioxide |
2.490 |
4.297 |
-1.808 |
SF6 |
Sulfur Hexafluoride |
2.702 |
4.490 |
-1.788 |
N2O |
Nitrous oxide |
1.243 |
2.998 |
-1.755 |
NF3 |
Nitrogen trifluoride |
1.057 |
2.810 |
-1.752 |
PF5 |
Phosphorus pentafluoride |
1.913 |
3.650 |
-1.736 |
CH2F2 |
Methane, difluoro- |
1.030 |
2.761 |
-1.731 |
CHF3 |
Methane, trifluoro- |
1.089 |
2.801 |
-1.712 |
HCN |
Hydrogen cyanide |
0.889 |
2.593 |
-1.704 |
CH4 |
Methane |
0.825 |
2.448 |
-1.623 |
CH3F |
Methyl fluoride |
0.935 |
2.540 |
-1.605 |
BF3 |
Borane, trifluoro- |
0.890 |
2.420 |
-1.530 |
NO2 |
Nitrogen dioxide |
1.394 |
2.910 |
-1.516 |
CO2 |
Carbon dioxide |
1.020 |
2.507 |
-1.488 |
NH3 |
Ammonia |
0.656 |
2.103 |
-1.447 |
CO |
Carbon monoxide |
0.680 |
1.953 |
-1.273 |
NO |
Nitric oxide |
0.543 |
1.698 |
-1.155 |
O2 |
Oxygen diatomic |
0.425 |
1.562 |
-1.137 |
O2 |
Oxygen diatomic |
0.469 |
1.562 |
-1.093 |
N2 |
Nitrogen diatomic |
0.627 |
1.710 |
-1.083 |
H2O |
Water |
0.425 |
1.501 |
-1.076 |
CO |
Carbon monoxide |
0.884 |
1.953 |
-1.069 |
F2 |
Fluorine diatomic |
0.261 |
1.160 |
-0.899 |
HF |
Hydrogen fluoride |
0.178 |
0.800 |
-0.622 |
N2 |
Nitrogen diatomic |
1.169 |
1.710 |
-0.541 |
CaO |
Calcium monoxide |
11.818 |
2.841 |
8.977 |