species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.902 |
|
|
ClF3 |
Chlorine trifluoride |
3.278 |
7.483 |
-4.206 |
SiH3Cl |
chlorosilane |
4.987 |
9.113 |
-4.126 |
ClF3 |
Chlorine trifluoride |
3.906 |
7.483 |
-3.578 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.490 |
17.886 |
-3.396 |
PBr3 |
Phosphorus tribromide |
11.130 |
14.380 |
-3.249 |
AsCl3 |
Arsenous trichloride |
8.557 |
11.370 |
-2.814 |
K |
Potassium atom |
40.763 |
43.400 |
-2.637 |
CSe2 |
Carbon diselenide |
8.883 |
11.269 |
-2.386 |
BCl3 |
Borane, trichloro- |
6.380 |
8.700 |
-2.320 |
CH2Br2 |
dibromomethane |
6.531 |
8.680 |
-2.149 |
CS2 |
Carbon disulfide |
6.608 |
8.749 |
-2.141 |
Cl2CS |
Thiophosgene |
7.438 |
9.573 |
-2.135 |
CCl4 |
Carbon tetrachloride |
7.903 |
10.002 |
-2.099 |
Br2 |
Bromine diatomic |
4.381 |
6.431 |
-2.050 |
BeH2 |
beryllium dihydride |
2.362 |
4.340 |
-1.978 |
CH2Cl2 |
Methylene chloride |
4.690 |
6.659 |
-1.970 |
C16H10 |
Pyrene |
27.784 |
29.720 |
-1.936 |
Cl2 |
Chlorine diatomic |
2.675 |
4.610 |
-1.935 |
CHCl3 |
Chloroform |
6.273 |
8.129 |
-1.856 |
HCCCl |
Chloroacetylene |
4.231 |
6.070 |
-1.838 |
As4 |
Arsenic tetramer |
15.456 |
17.293 |
-1.837 |
P |
Phosphorus atom |
1.849 |
3.630 |
-1.781 |
CH2CHCHCH2 |
1,3-Butadiene |
7.104 |
8.881 |
-1.776 |
BBr3 |
Boron tribromide |
9.584 |
11.351 |
-1.767 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.689 |
8.401 |
-1.712 |
H2Se |
Hydrogen selenide |
3.071 |
4.770 |
-1.699 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.036 |
15.610 |
-1.574 |
HBr |
hydrogen bromide |
2.046 |
3.616 |
-1.570 |
CH3Br |
methyl bromide |
4.078 |
5.610 |
-1.532 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.499 |
8.000 |
-1.501 |
BrCN |
Cyanogen bromide |
4.368 |
5.824 |
-1.455 |
CF2Cl2 |
difluorodichloromethane |
4.966 |
6.370 |
-1.404 |
CH3SCH3 |
Dimethyl sulfide |
6.163 |
7.550 |
-1.387 |
C60 |
Buckminsterfullerene |
77.621 |
79.000 |
-1.379 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.127 |
6.499 |
-1.372 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.162 |
6.499 |
-1.337 |
H2S |
Hydrogen sulfide |
2.307 |
3.631 |
-1.324 |
C2H4S |
Thiirane |
5.606 |
6.910 |
-1.304 |
CH3CH2SH |
ethanethiol |
6.139 |
7.380 |
-1.240 |
CF3Br |
Bromotrifluoromethane |
4.412 |
5.650 |
-1.238 |
AsH3 |
Arsine |
4.262 |
5.468 |
-1.206 |
CH2ClCH2OH |
2-Chloroethanol |
5.683 |
6.880 |
-1.198 |
C2H5Br |
Ethyl bromide |
6.085 |
7.280 |
-1.195 |
N2O4 |
Dinitrogen tetroxide |
5.300 |
6.495 |
-1.195 |
C2H6O2S |
Dimethyl sulfone |
7.221 |
8.401 |
-1.180 |
CH3CH2SH |
ethanethiol |
6.202 |
7.380 |
-1.177 |
CH3Cl |
Methyl chloride |
3.242 |
4.416 |
-1.174 |
HCl |
Hydrogen chloride |
1.341 |
2.515 |
-1.174 |
C6H15N |
triethylamine |
12.217 |
13.380 |
-1.162 |
C9H20 |
Nonane |
16.231 |
17.370 |
-1.139 |
OCS |
Carbonyl sulfide |
3.957 |
5.090 |
-1.133 |
CF3Cl |
Methane, chlorotrifluoro- |
3.539 |
4.650 |
-1.111 |
C6H5CHO |
benzaldehyde |
11.715 |
12.800 |
-1.085 |
C10H22 |
Decane |
18.027 |
19.100 |
-1.073 |
CH3CH2CH2CN |
Butanenitrile |
7.342 |
8.400 |
-1.058 |
Si2H6 |
disilane |
8.359 |
9.410 |
-1.050 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.961 |
7.969 |
-1.008 |
SeF6 |
Selenium hexafluoride |
4.343 |
5.320 |
-0.977 |
CHCCH2CH3 |
1-Butyne |
6.434 |
7.410 |
-0.976 |
C10H8 |
naphthalene |
16.431 |
17.400 |
-0.969 |
CH3CCH |
propyne |
4.601 |
5.550 |
-0.949 |
CH3SH |
Methanethiol |
4.240 |
5.186 |
-0.946 |
NH2CH2CH2CH3 |
1-Propanamine |
6.766 |
7.700 |
-0.934 |
O3 |
Ozone |
2.162 |
3.079 |
-0.917 |
C4H10O |
Methyl propyl ether |
7.961 |
8.860 |
-0.899 |
C5H8O |
Cyclopentanone |
8.352 |
9.250 |
-0.898 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.845 |
13.729 |
-0.884 |
C5H10O |
3-Pentanone |
9.052 |
9.930 |
-0.877 |
CH2CHCHO |
Acrolein |
5.510 |
6.379 |
-0.869 |
C6H12 |
hex-1-ene |
10.790 |
11.650 |
-0.861 |
CH3CH2COOH |
Propanoic Acid |
6.113 |
6.960 |
-0.847 |
CH2CO |
Ketene |
3.553 |
4.400 |
-0.847 |
C4H4O |
Furan |
6.386 |
7.230 |
-0.844 |
N2H4 |
Hydrazine |
2.619 |
3.460 |
-0.841 |
C2H2 |
Acetylene |
2.646 |
3.487 |
-0.841 |
C4H5N |
Pyrrole |
7.106 |
7.940 |
-0.833 |
C2N2 |
Cyanogen |
4.190 |
5.015 |
-0.825 |
SO2 |
Sulfur dioxide |
3.067 |
3.882 |
-0.815 |
SiH4 |
Silane |
3.964 |
4.777 |
-0.813 |
SF6 |
Sulfur Hexafluoride |
3.680 |
4.490 |
-0.810 |
GeF4 |
Germanium tetrafluoride |
3.257 |
4.050 |
-0.793 |
C3H7OC3H7 |
di-n-propyl ether |
11.462 |
12.219 |
-0.758 |
CF3CHF2 |
pentafluoroethane |
3.876 |
4.623 |
-0.747 |
CH3OCH3 |
Dimethyl ether |
4.421 |
5.160 |
-0.739 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.316 |
8.049 |
-0.733 |
PH3 |
Phosphine |
3.525 |
4.237 |
-0.712 |
CH3CH2OH |
Ethanol |
4.401 |
5.112 |
-0.711 |
C3H4N2 |
1H-Imidazole |
6.385 |
7.090 |
-0.705 |
C4H10O |
1-Butanol |
7.870 |
8.570 |
-0.700 |
F2SO |
Thionyl Fluoride |
3.228 |
3.927 |
-0.699 |
C6H6 |
Benzene |
9.269 |
9.959 |
-0.691 |
NO2 |
Nitrogen dioxide |
2.222 |
2.910 |
-0.688 |
SO3 |
Sulfur trioxide |
3.612 |
4.297 |
-0.685 |
CH2CHCHO |
Acrolein |
5.696 |
6.379 |
-0.683 |
C2H5CN |
ethyl cyanide |
5.560 |
6.240 |
-0.680 |
NF3 |
Nitrogen trifluoride |
2.136 |
2.810 |
-0.673 |
CH3CH2CHO |
Propanal |
5.677 |
6.350 |
-0.672 |
C4H8O2 |
Ethyl acetate |
7.948 |
8.620 |
-0.672 |
C3H7ONO |
Propyl nitrite |
7.829 |
8.500 |
-0.671 |
CHONH2 |
formamide |
3.413 |
4.080 |
-0.666 |
CHONH2 |
formamide |
3.413 |
4.080 |
-0.666 |
C4H2 |
Diacetylene |
6.145 |
6.811 |
-0.666 |
C3H7OC3H7 |
di-n-propyl ether |
11.555 |
12.219 |
-0.665 |
C2H4 |
Ethylene |
3.524 |
4.188 |
-0.664 |
C2H4O |
Ethylene oxide |
3.774 |
4.431 |
-0.656 |
CH3NO2 |
Methane, nitro- |
4.145 |
4.800 |
-0.654 |
HCOOC2H5 |
Ethyl formate |
6.229 |
6.880 |
-0.651 |
CH3CH2CH2CH3 |
Butane |
7.371 |
8.020 |
-0.648 |
N2O |
Nitrous oxide |
2.356 |
2.998 |
-0.642 |
CH2F2 |
Methane, difluoro- |
2.124 |
2.761 |
-0.636 |
NH3 |
Ammonia |
1.472 |
2.103 |
-0.631 |
CH2CHCH2CH3 |
1-Butene |
7.209 |
7.830 |
-0.621 |
CHF3 |
Methane, trifluoro- |
2.184 |
2.801 |
-0.617 |
C3H6 |
Cyclopropane |
5.044 |
5.640 |
-0.596 |
CH3COCH3 |
Acetone |
5.678 |
6.270 |
-0.591 |
CH3OH |
Methyl alcohol |
2.622 |
3.210 |
-0.588 |
H2CO |
Formaldehyde |
2.184 |
2.770 |
-0.585 |
B2H6 |
Diborane |
4.532 |
5.115 |
-0.583 |
CH2CHCH3 |
Propene |
5.407 |
5.990 |
-0.582 |
HCN |
Hydrogen cyanide |
2.015 |
2.593 |
-0.578 |
H2O |
Water |
0.932 |
1.501 |
-0.569 |
HCOOH |
Formic acid |
2.761 |
3.319 |
-0.558 |
C3H7OH |
1-Propanol |
6.114 |
6.670 |
-0.555 |
BF3 |
Borane, trifluoro- |
1.868 |
2.420 |
-0.552 |
CH3NH2 |
methyl amine |
3.209 |
3.754 |
-0.545 |
C3H6O3 |
1,3,5-Trioxane |
6.478 |
7.020 |
-0.541 |
O2 |
Oxygen diatomic |
1.045 |
1.562 |
-0.517 |
PF5 |
Phosphorus pentafluoride |
3.140 |
3.650 |
-0.510 |
HCOOH |
Formic acid |
2.810 |
3.319 |
-0.509 |
C2H6 |
Ethane |
3.763 |
4.226 |
-0.463 |
CH3CN |
Acetonitrile |
3.817 |
4.280 |
-0.462 |
CO2 |
Carbon dioxide |
2.046 |
2.507 |
-0.461 |
CH3F |
Methyl fluoride |
2.089 |
2.540 |
-0.451 |
NO |
Nitric oxide |
1.269 |
1.698 |
-0.430 |
O2 |
Oxygen diatomic |
1.135 |
1.562 |
-0.427 |
CH2CCH2 |
allene |
5.279 |
5.690 |
-0.411 |
C2H6 |
Ethane |
3.849 |
4.226 |
-0.378 |
F2 |
Fluorine diatomic |
0.791 |
1.160 |
-0.369 |
H2 |
Hydrogen diatomic |
0.434 |
0.787 |
-0.353 |
CH4 |
Methane |
2.097 |
2.448 |
-0.351 |
C3F6 |
hexafluoropropene |
5.491 |
5.838 |
-0.348 |
HF |
Hydrogen fluoride |
0.468 |
0.800 |
-0.332 |
C3H8 |
Propane |
5.617 |
5.921 |
-0.304 |
CO |
Carbon monoxide |
1.655 |
1.953 |
-0.299 |
CH3CHO |
Acetaldehyde |
3.991 |
4.278 |
-0.287 |
N2 |
Nitrogen diatomic |
1.426 |
1.710 |
-0.284 |
GeH4 |
Germane |
4.577 |
4.770 |
-0.193 |
H2+ |
Hydrogen cation |
0.325 |
0.469 |
-0.145 |
CO |
Carbon monoxide |
1.823 |
1.953 |
-0.130 |
C24H12 |
Coronene |
42.642 |
42.499 |
0.142 |
N2 |
Nitrogen diatomic |
2.474 |
1.710 |
0.764 |
C10H8 |
Azulene |
18.052 |
15.520 |
2.532 |
CaO |
Calcium monoxide |
12.853 |
2.841 |
10.012 |