species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.396 |
|
|
K |
Potassium atom |
38.044 |
43.400 |
-5.356 |
ClF3 |
Chlorine trifluoride |
3.601 |
7.483 |
-3.882 |
SiH3Cl |
chlorosilane |
5.252 |
9.113 |
-3.861 |
ClF3 |
Chlorine trifluoride |
4.096 |
7.483 |
-3.388 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.506 |
17.886 |
-2.379 |
AsCl3 |
Arsenous trichloride |
9.017 |
11.370 |
-2.353 |
CSe2 |
Carbon diselenide |
9.002 |
11.269 |
-2.268 |
CS2 |
Carbon disulfide |
6.694 |
8.749 |
-2.055 |
Br2 |
Bromine diatomic |
4.448 |
6.431 |
-1.983 |
BCl3 |
Borane, trichloro- |
6.720 |
8.700 |
-1.980 |
Cl2 |
Chlorine diatomic |
2.711 |
4.610 |
-1.899 |
CH2Br2 |
dibromomethane |
6.848 |
8.680 |
-1.832 |
P |
Phosphorus atom |
1.835 |
3.630 |
-1.795 |
CH2Cl2 |
Methylene chloride |
4.916 |
6.659 |
-1.744 |
HCCCl |
Chloroacetylene |
4.397 |
6.070 |
-1.672 |
CCl4 |
Carbon tetrachloride |
8.353 |
10.002 |
-1.649 |
As4 |
Arsenic tetramer |
15.655 |
17.293 |
-1.638 |
H2Se |
Hydrogen selenide |
3.159 |
4.770 |
-1.611 |
HBr |
hydrogen bromide |
2.091 |
3.616 |
-1.524 |
CHCl3 |
Chloroform |
6.618 |
8.129 |
-1.511 |
CH3Br |
methyl bromide |
4.221 |
5.610 |
-1.389 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.107 |
8.401 |
-1.294 |
H2S |
Hydrogen sulfide |
2.375 |
3.631 |
-1.256 |
BrCN |
Cyanogen bromide |
4.577 |
5.824 |
-1.246 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.822 |
8.000 |
-1.178 |
HCl |
Hydrogen chloride |
1.372 |
2.515 |
-1.143 |
C2H4S |
Thiirane |
5.810 |
6.910 |
-1.100 |
CF2Cl2 |
difluorodichloromethane |
5.275 |
6.370 |
-1.096 |
CH3SCH3 |
Dimethyl sulfide |
6.455 |
7.550 |
-1.095 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.422 |
6.499 |
-1.078 |
AsH3 |
Arsine |
4.392 |
5.468 |
-1.076 |
CH3Cl |
Methyl chloride |
3.368 |
4.416 |
-1.048 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.463 |
6.499 |
-1.037 |
OCS |
Carbonyl sulfide |
4.069 |
5.090 |
-1.021 |
CH3CH2SH |
ethanethiol |
6.428 |
7.380 |
-0.952 |
CF3Br |
Bromotrifluoromethane |
4.706 |
5.650 |
-0.945 |
C2H5Br |
Ethyl bromide |
6.379 |
7.280 |
-0.901 |
CH2ClCH2OH |
2-Chloroethanol |
6.001 |
6.880 |
-0.879 |
CH3CH2SH |
ethanethiol |
6.512 |
7.380 |
-0.867 |
CF3Cl |
Methane, chlorotrifluoro- |
3.790 |
4.650 |
-0.860 |
O3 |
Ozone |
2.223 |
3.079 |
-0.857 |
CH3SH |
Methanethiol |
4.407 |
5.186 |
-0.779 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.844 |
15.610 |
-0.766 |
C2H2 |
Acetylene |
2.728 |
3.487 |
-0.759 |
CH3CCH |
propyne |
4.822 |
5.550 |
-0.728 |
N2O4 |
Dinitrogen tetroxide |
5.779 |
6.495 |
-0.716 |
CH2CO |
Ketene |
3.691 |
4.400 |
-0.708 |
N2H4 |
Hydrazine |
2.776 |
3.460 |
-0.685 |
SO2 |
Sulfur dioxide |
3.222 |
3.882 |
-0.661 |
CH3CH2CH2CN |
Butanenitrile |
7.758 |
8.400 |
-0.642 |
CHCCH2CH3 |
1-Butyne |
6.780 |
7.410 |
-0.630 |
C2H6O2S |
Dimethyl sulfone |
7.772 |
8.401 |
-0.628 |
NO2 |
Nitrogen dioxide |
2.297 |
2.910 |
-0.613 |
SiH4 |
Silane |
4.168 |
4.777 |
-0.609 |
C2N2 |
Cyanogen |
4.418 |
5.015 |
-0.597 |
Si2H6 |
disilane |
8.813 |
9.410 |
-0.597 |
PH3 |
Phosphine |
3.655 |
4.237 |
-0.582 |
C4H4O |
Furan |
6.665 |
7.230 |
-0.565 |
CH2CHCHO |
Acrolein |
5.815 |
6.379 |
-0.564 |
C2H4 |
Ethylene |
3.635 |
4.188 |
-0.553 |
N2O |
Nitrous oxide |
2.452 |
2.998 |
-0.546 |
NH3 |
Ammonia |
1.557 |
2.103 |
-0.546 |
C4H5N |
Pyrrole |
7.396 |
7.940 |
-0.543 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.447 |
7.969 |
-0.523 |
H2O |
Water |
0.992 |
1.501 |
-0.509 |
NH2CH2CH2CH3 |
1-Propanamine |
7.193 |
7.700 |
-0.507 |
HCN |
Hydrogen cyanide |
2.098 |
2.593 |
-0.495 |
CH2F2 |
Methane, difluoro- |
2.283 |
2.761 |
-0.477 |
C6H5CHO |
benzaldehyde |
12.340 |
12.800 |
-0.460 |
H2CO |
Formaldehyde |
2.320 |
2.770 |
-0.450 |
NF3 |
Nitrogen trifluoride |
2.369 |
2.810 |
-0.440 |
C2H4O |
Ethylene oxide |
3.993 |
4.431 |
-0.437 |
CH3OCH3 |
Dimethyl ether |
4.723 |
5.160 |
-0.437 |
CH3CH2OH |
Ethanol |
4.684 |
5.112 |
-0.428 |
CHF3 |
Methane, trifluoro- |
2.373 |
2.801 |
-0.428 |
CH3OH |
Methyl alcohol |
2.785 |
3.210 |
-0.425 |
CH3NO2 |
Methane, nitro- |
4.385 |
4.800 |
-0.415 |
SO3 |
Sulfur trioxide |
3.886 |
4.297 |
-0.412 |
CF3CHF2 |
pentafluoroethane |
4.214 |
4.623 |
-0.410 |
O2 |
Oxygen diatomic |
1.153 |
1.562 |
-0.409 |
SeF6 |
Selenium hexafluoride |
4.913 |
5.320 |
-0.407 |
C5H8O |
Cyclopentanone |
8.851 |
9.250 |
-0.399 |
CH2CHCHO |
Acrolein |
5.982 |
6.379 |
-0.397 |
GeF4 |
Germanium tetrafluoride |
3.654 |
4.050 |
-0.396 |
NO |
Nitric oxide |
1.313 |
1.698 |
-0.385 |
C3H4N2 |
1H-Imidazole |
6.709 |
7.090 |
-0.381 |
C2H5CN |
ethyl cyanide |
5.860 |
6.240 |
-0.380 |
B2H6 |
Diborane |
4.740 |
5.115 |
-0.376 |
BF3 |
Borane, trifluoro- |
2.049 |
2.420 |
-0.371 |
C4H10O |
Methyl propyl ether |
8.493 |
8.860 |
-0.367 |
SF6 |
Sulfur Hexafluoride |
4.129 |
4.490 |
-0.361 |
CH3NH2 |
methyl amine |
3.396 |
3.754 |
-0.357 |
C3H6 |
Cyclopropane |
5.284 |
5.640 |
-0.356 |
CO2 |
Carbon dioxide |
2.156 |
2.507 |
-0.351 |
F2 |
Fluorine diatomic |
0.810 |
1.160 |
-0.350 |
CH2CHCH3 |
Propene |
5.645 |
5.990 |
-0.344 |
C6H6 |
Benzene |
9.616 |
9.959 |
-0.344 |
HCOOH |
Formic acid |
2.977 |
3.319 |
-0.342 |
C4H2 |
Diacetylene |
6.471 |
6.811 |
-0.340 |
H2 |
Hydrogen diatomic |
0.449 |
0.787 |
-0.339 |
CH3F |
Methyl fluoride |
2.214 |
2.540 |
-0.326 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.723 |
8.049 |
-0.326 |
HF |
Hydrogen fluoride |
0.496 |
0.800 |
-0.305 |
CH3CH2CHO |
Propanal |
6.048 |
6.350 |
-0.302 |
C5H10O |
3-Pentanone |
9.631 |
9.930 |
-0.299 |
HCOOH |
Formic acid |
3.047 |
3.319 |
-0.272 |
C6H12 |
hex-1-ene |
11.378 |
11.650 |
-0.272 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.462 |
13.729 |
-0.267 |
CH3CN |
Acetonitrile |
4.014 |
4.280 |
-0.266 |
CH2CHCH2CH3 |
1-Butene |
7.565 |
7.830 |
-0.265 |
CH4 |
Methane |
2.198 |
2.448 |
-0.250 |
N2 |
Nitrogen diatomic |
1.477 |
1.710 |
-0.233 |
C10H8 |
naphthalene |
17.167 |
17.400 |
-0.233 |
CH2CCH2 |
allene |
5.458 |
5.690 |
-0.232 |
CH3CH2CH2CH3 |
Butane |
7.789 |
8.020 |
-0.230 |
CO |
Carbon monoxide |
1.734 |
1.953 |
-0.219 |
CH3COCH3 |
Acetone |
6.054 |
6.270 |
-0.216 |
HCOOC2H5 |
Ethyl formate |
6.668 |
6.880 |
-0.212 |
C2H6 |
Ethane |
4.046 |
4.226 |
-0.180 |
C3H7OH |
1-Propanol |
6.497 |
6.670 |
-0.173 |
PF5 |
Phosphorus pentafluoride |
3.490 |
3.650 |
-0.160 |
C9H20 |
Nonane |
17.220 |
17.370 |
-0.150 |
H2+ |
Hydrogen cation |
0.332 |
0.469 |
-0.137 |
C4H8O2 |
Ethyl acetate |
8.508 |
8.620 |
-0.112 |
C3H6O3 |
1,3,5-Trioxane |
6.966 |
7.020 |
-0.053 |
CH3CHO |
Acetaldehyde |
4.266 |
4.278 |
-0.012 |
GeH4 |
Germane |
4.772 |
4.770 |
0.002 |
C3H8 |
Propane |
5.927 |
5.921 |
0.005 |
C10H22 |
Decane |
19.133 |
19.100 |
0.033 |
C3F6 |
hexafluoropropene |
5.952 |
5.838 |
0.114 |
N2 |
Nitrogen diatomic |
2.086 |
1.710 |
0.376 |
C60 |
Buckminsterfullerene |
80.788 |
79.000 |
1.788 |
C10H8 |
Azulene |
18.660 |
15.520 |
3.140 |