species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.426 |
|
|
K |
Potassium atom |
29.135 |
43.400 |
-14.265 |
C60 |
Buckminsterfullerene |
71.487 |
79.000 |
-7.513 |
ClF3 |
Chlorine trifluoride |
2.852 |
7.483 |
-4.631 |
SiH3Cl |
chlorosilane |
4.854 |
9.113 |
-4.259 |
ClF3 |
Chlorine trifluoride |
3.537 |
7.483 |
-3.946 |
C16H10 |
Pyrene |
25.799 |
29.720 |
-3.921 |
PBr3 |
Phosphorus tribromide |
10.633 |
14.380 |
-3.747 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.969 |
17.886 |
-2.917 |
C24H12 |
Coronene |
39.703 |
42.499 |
-2.797 |
CSe2 |
Carbon diselenide |
8.588 |
11.269 |
-2.682 |
CH2Br2 |
dibromomethane |
6.054 |
8.680 |
-2.626 |
AsCl3 |
Arsenous trichloride |
8.750 |
11.370 |
-2.620 |
GeCl4 |
Germanium Tetrachloride |
9.950 |
12.490 |
-2.540 |
BBr3 |
Boron tribromide |
8.831 |
11.351 |
-2.520 |
CCl4 |
Carbon tetrachloride |
7.531 |
10.002 |
-2.472 |
CCl3CHO |
trichloroacetaldehyde |
8.033 |
10.500 |
-2.467 |
CS2 |
Carbon disulfide |
6.299 |
8.749 |
-2.450 |
Cl2CS |
Thiophosgene |
7.153 |
9.573 |
-2.419 |
CH2CHCHCH2 |
1,3-Butadiene |
6.478 |
8.881 |
-2.403 |
BCl3 |
Borane, trichloro- |
6.306 |
8.700 |
-2.394 |
CH2Cl2 |
Methylene chloride |
4.471 |
6.659 |
-2.188 |
Br2 |
Bromine diatomic |
4.248 |
6.431 |
-2.183 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.235 |
8.401 |
-2.165 |
CHCl3 |
Chloroform |
5.975 |
8.129 |
-2.154 |
C10H8 |
naphthalene |
15.256 |
17.400 |
-2.144 |
HCCCl |
Chloroacetylene |
3.944 |
6.070 |
-2.126 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.492 |
15.610 |
-2.118 |
CH3CHBrCH3 |
i-propyl bromide |
7.569 |
9.600 |
-2.031 |
C6H5CHO |
benzaldehyde |
10.797 |
12.800 |
-2.003 |
Cl2 |
Chlorine diatomic |
2.640 |
4.610 |
-1.970 |
BrCN |
Cyanogen bromide |
3.930 |
5.824 |
-1.893 |
CF2Cl2 |
difluorodichloromethane |
4.497 |
6.370 |
-1.874 |
BeH2 |
beryllium dihydride |
2.524 |
4.340 |
-1.816 |
P |
Phosphorus atom |
1.817 |
3.630 |
-1.813 |
CF3Br |
Bromotrifluoromethane |
3.849 |
5.650 |
-1.801 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.210 |
8.000 |
-1.791 |
CH3Br |
methyl bromide |
3.829 |
5.610 |
-1.781 |
C10H22 |
Decane |
17.364 |
19.100 |
-1.735 |
C6H15N |
triethylamine |
11.654 |
13.380 |
-1.725 |
C9H20 |
Nonane |
15.684 |
17.370 |
-1.686 |
HBr |
hydrogen bromide |
1.940 |
3.616 |
-1.676 |
C2H6O2S |
Dimethyl sulfone |
6.738 |
8.401 |
-1.662 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.081 |
13.729 |
-1.648 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.860 |
6.499 |
-1.640 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.883 |
6.499 |
-1.617 |
H2Se |
Hydrogen selenide |
3.168 |
4.770 |
-1.602 |
C2H4S |
Thiirane |
5.313 |
6.910 |
-1.597 |
CH3SCH3 |
Dimethyl sulfide |
5.968 |
7.550 |
-1.582 |
CH3CH2CH2Br |
n-propyl bromide |
7.498 |
9.070 |
-1.572 |
CF3Cl |
Methane, chlorotrifluoro- |
3.090 |
4.650 |
-1.560 |
C2H5Br |
Ethyl bromide |
5.731 |
7.280 |
-1.549 |
OCS |
Carbonyl sulfide |
3.618 |
5.090 |
-1.472 |
CH2ClCH2OH |
2-Chloroethanol |
5.412 |
6.880 |
-1.469 |
As4 |
Arsenic tetramer |
15.837 |
17.293 |
-1.456 |
CH3CH2CH2CN |
Butanenitrile |
6.951 |
8.400 |
-1.449 |
C4H5N |
Pyrrole |
6.518 |
7.940 |
-1.422 |
C6H12 |
hex-1-ene |
10.245 |
11.650 |
-1.405 |
CH3CH2SH |
ethanethiol |
5.976 |
7.380 |
-1.404 |
SeF6 |
Selenium hexafluoride |
3.926 |
5.320 |
-1.394 |
C4H4O |
Furan |
5.866 |
7.230 |
-1.364 |
CHCCH2CH3 |
1-Butyne |
6.048 |
7.410 |
-1.362 |
C5H10O |
3-Pentanone |
8.573 |
9.930 |
-1.357 |
CH2CHCHO |
Acrolein |
5.042 |
6.379 |
-1.337 |
SF6 |
Sulfur Hexafluoride |
3.153 |
4.490 |
-1.337 |
C6H6 |
Benzene |
8.626 |
9.959 |
-1.333 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.637 |
7.969 |
-1.333 |
H2S |
Hydrogen sulfide |
2.310 |
3.631 |
-1.320 |
C5H8O |
Cyclopentanone |
7.931 |
9.250 |
-1.319 |
CH3CH2SH |
ethanethiol |
6.061 |
7.380 |
-1.318 |
CH3Cl |
Methyl chloride |
3.098 |
4.416 |
-1.317 |
C4H10O |
Methyl propyl ether |
7.566 |
8.860 |
-1.294 |
C3H7OC3H7 |
di-n-propyl ether |
10.935 |
12.219 |
-1.284 |
CF3CHF2 |
pentafluoroethane |
3.344 |
4.623 |
-1.279 |
C3H7ONO |
Propyl nitrite |
7.228 |
8.500 |
-1.272 |
NH2CH2CH2CH3 |
1-Propanamine |
6.430 |
7.700 |
-1.270 |
CH3CH2COOH |
Propanoic Acid |
5.695 |
6.960 |
-1.265 |
C3H4N2 |
1H-Imidazole |
5.826 |
7.090 |
-1.264 |
CH3CCH |
propyne |
4.296 |
5.550 |
-1.254 |
CH2CHCH2CH2CH3 |
1-pentene |
8.397 |
9.650 |
-1.253 |
Si2H6 |
disilane |
8.170 |
9.410 |
-1.239 |
HCl |
Hydrogen chloride |
1.330 |
2.515 |
-1.184 |
O3 |
Ozone |
1.897 |
3.079 |
-1.182 |
GeF4 |
Germanium tetrafluoride |
2.875 |
4.050 |
-1.175 |
C4H2 |
Diacetylene |
5.637 |
6.811 |
-1.174 |
CH2CHCHO |
Acrolein |
5.207 |
6.379 |
-1.173 |
C3H7OC3H7 |
di-n-propyl ether |
11.055 |
12.219 |
-1.165 |
C4H8O2 |
Ethyl acetate |
7.460 |
8.620 |
-1.160 |
CH2CO |
Ketene |
3.248 |
4.400 |
-1.152 |
C2N2 |
Cyanogen |
3.873 |
5.015 |
-1.141 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.925 |
8.049 |
-1.125 |
HCOOC2H5 |
Ethyl formate |
5.767 |
6.880 |
-1.113 |
AsH3 |
Arsine |
4.367 |
5.468 |
-1.101 |
SO2 |
Sulfur dioxide |
2.796 |
3.882 |
-1.087 |
C3H6O3 |
1,3,5-Trioxane |
5.936 |
7.020 |
-1.083 |
SO3 |
Sulfur trioxide |
3.221 |
4.297 |
-1.076 |
C3F6 |
hexafluoropropene |
4.765 |
5.838 |
-1.073 |
C4H10O |
1-Butanol |
7.505 |
8.570 |
-1.065 |
NF3 |
Nitrogen trifluoride |
1.750 |
2.810 |
-1.060 |
CH3CH2CHO |
Propanal |
5.291 |
6.350 |
-1.058 |
CH2CHCH2CH3 |
1-Butene |
6.773 |
7.830 |
-1.058 |
F2SO |
Thionyl Fluoride |
2.874 |
3.927 |
-1.053 |
CH3SH |
Methanethiol |
4.146 |
5.186 |
-1.041 |
C2H2 |
Acetylene |
2.453 |
3.487 |
-1.034 |
CH3NO2 |
Methane, nitro- |
3.773 |
4.800 |
-1.027 |
CH3OCH3 |
Dimethyl ether |
4.135 |
5.160 |
-1.025 |
PF5 |
Phosphorus pentafluoride |
2.629 |
3.650 |
-1.021 |
N2H4 |
Hydrazine |
2.442 |
3.460 |
-1.018 |
CHONH2 |
formamide |
3.073 |
4.080 |
-1.006 |
CHONH2 |
formamide |
3.076 |
4.080 |
-1.003 |
C2H5CN |
ethyl cyanide |
5.254 |
6.240 |
-0.986 |
SiH4 |
Silane |
3.802 |
4.777 |
-0.976 |
NO2 |
Nitrogen dioxide |
1.946 |
2.910 |
-0.965 |
CH3CH2OH |
Ethanol |
4.157 |
5.112 |
-0.955 |
CH3CH2CH2CH3 |
Butane |
7.065 |
8.020 |
-0.955 |
CH2CHCH3 |
Propene |
5.041 |
5.990 |
-0.948 |
CH3COCH3 |
Acetone |
5.334 |
6.270 |
-0.936 |
C2H4 |
Ethylene |
3.253 |
4.188 |
-0.935 |
CHF3 |
Methane, trifluoro- |
1.870 |
2.801 |
-0.931 |
C3H6 |
Cyclopropane |
4.736 |
5.640 |
-0.904 |
C2H4O |
Ethylene oxide |
3.528 |
4.431 |
-0.903 |
N2O |
Nitrous oxide |
2.107 |
2.998 |
-0.891 |
CH2F2 |
Methane, difluoro- |
1.894 |
2.761 |
-0.867 |
C3H7OH |
1-Propanol |
5.808 |
6.670 |
-0.862 |
HCOOH |
Formic acid |
2.472 |
3.319 |
-0.848 |
HCOOH |
Formic acid |
2.501 |
3.319 |
-0.819 |
CH2CCH2 |
allene |
4.874 |
5.690 |
-0.816 |
BF3 |
Borane, trifluoro- |
1.639 |
2.420 |
-0.781 |
H2CO |
Formaldehyde |
1.993 |
2.770 |
-0.777 |
CH3OH |
Methyl alcohol |
2.443 |
3.210 |
-0.767 |
PH3 |
Phosphine |
3.470 |
4.237 |
-0.766 |
CH3NH2 |
methyl amine |
3.030 |
3.754 |
-0.724 |
HCN |
Hydrogen cyanide |
1.870 |
2.593 |
-0.723 |
NH3 |
Ammonia |
1.390 |
2.103 |
-0.713 |
CH3CN |
Acetonitrile |
3.573 |
4.280 |
-0.706 |
O2 |
Oxygen diatomic |
0.886 |
1.562 |
-0.676 |
CO2 |
Carbon dioxide |
1.834 |
2.507 |
-0.674 |
H2O |
Water |
0.862 |
1.501 |
-0.639 |
C2H6 |
Ethane |
3.608 |
4.226 |
-0.618 |
CH3F |
Methyl fluoride |
1.932 |
2.540 |
-0.608 |
NO |
Nitric oxide |
1.096 |
1.698 |
-0.603 |
O2 |
Oxygen diatomic |
0.965 |
1.562 |
-0.597 |
CH3CHO |
Acetaldehyde |
3.716 |
4.278 |
-0.562 |
B2H6 |
Diborane |
4.562 |
5.115 |
-0.554 |
C3H8 |
Propane |
5.379 |
5.921 |
-0.542 |
C2H6 |
Ethane |
3.688 |
4.226 |
-0.538 |
F2 |
Fluorine diatomic |
0.646 |
1.160 |
-0.514 |
CO |
Carbon monoxide |
1.479 |
1.953 |
-0.474 |
CH4 |
Methane |
2.004 |
2.448 |
-0.444 |
N2 |
Nitrogen diatomic |
1.268 |
1.710 |
-0.442 |
HF |
Hydrogen fluoride |
0.405 |
0.800 |
-0.396 |
CO |
Carbon monoxide |
1.563 |
1.953 |
-0.390 |
H2 |
Hydrogen diatomic |
0.432 |
0.787 |
-0.355 |
GeH4 |
Germane |
4.547 |
4.770 |
-0.223 |
H2+ |
Hydrogen cation |
0.382 |
0.469 |
-0.088 |
N2 |
Nitrogen diatomic |
2.778 |
1.710 |
1.068 |
C10H8 |
Azulene |
16.877 |
15.520 |
1.357 |
CaO |
Calcium monoxide |
5.573 |
2.841 |
2.732 |