species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.962 |
|
|
K |
Potassium atom |
34.937 |
43.400 |
-8.463 |
SiH3Cl |
chlorosilane |
4.916 |
9.113 |
-4.197 |
ClF3 |
Chlorine trifluoride |
3.422 |
7.483 |
-4.061 |
ClF3 |
Chlorine trifluoride |
4.015 |
7.483 |
-3.469 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.452 |
17.886 |
-3.434 |
N2 |
Nitrogen diatomic |
-1.120 |
1.710 |
-2.830 |
AsCl3 |
Arsenous trichloride |
8.645 |
11.370 |
-2.725 |
BCl3 |
Borane, trichloro- |
6.407 |
8.700 |
-2.293 |
CSe2 |
Carbon diselenide |
9.062 |
11.269 |
-2.208 |
CH2Br2 |
dibromomethane |
6.542 |
8.680 |
-2.139 |
CCl4 |
Carbon tetrachloride |
7.918 |
10.002 |
-2.085 |
Br2 |
Bromine diatomic |
4.409 |
6.431 |
-2.022 |
CS2 |
Carbon disulfide |
6.748 |
8.749 |
-2.001 |
CH2Cl2 |
Methylene chloride |
4.708 |
6.659 |
-1.951 |
Cl2 |
Chlorine diatomic |
2.714 |
4.610 |
-1.896 |
As4 |
Arsenic tetramer |
15.428 |
17.293 |
-1.865 |
HCCCl |
Chloroacetylene |
4.217 |
6.070 |
-1.853 |
CHCl3 |
Chloroform |
6.285 |
8.129 |
-1.845 |
P |
Phosphorus atom |
1.804 |
3.630 |
-1.826 |
H2Se |
Hydrogen selenide |
3.055 |
4.770 |
-1.715 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.710 |
8.401 |
-1.690 |
HBr |
hydrogen bromide |
2.031 |
3.616 |
-1.585 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.071 |
15.610 |
-1.539 |
CH3Br |
methyl bromide |
4.099 |
5.610 |
-1.511 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.514 |
8.000 |
-1.486 |
BrCN |
Cyanogen bromide |
4.381 |
5.824 |
-1.442 |
CF2Cl2 |
difluorodichloromethane |
4.997 |
6.370 |
-1.373 |
CH3SCH3 |
Dimethyl sulfide |
6.190 |
7.550 |
-1.360 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.146 |
6.499 |
-1.354 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.174 |
6.499 |
-1.325 |
H2S |
Hydrogen sulfide |
2.307 |
3.631 |
-1.324 |
C2H4S |
Thiirane |
5.652 |
6.910 |
-1.258 |
AsH3 |
Arsine |
4.210 |
5.468 |
-1.258 |
CH3CH2SH |
ethanethiol |
6.152 |
7.380 |
-1.228 |
CF3Br |
Bromotrifluoromethane |
4.437 |
5.650 |
-1.213 |
Si2H6 |
disilane |
8.211 |
9.410 |
-1.198 |
C2H5Br |
Ethyl bromide |
6.097 |
7.280 |
-1.183 |
HCl |
Hydrogen chloride |
1.341 |
2.515 |
-1.173 |
CH2ClCH2OH |
2-Chloroethanol |
5.709 |
6.880 |
-1.171 |
CH3CH2SH |
ethanethiol |
6.213 |
7.380 |
-1.166 |
CH3Cl |
Methyl chloride |
3.263 |
4.416 |
-1.153 |
C9H20 |
Nonane |
16.250 |
17.370 |
-1.120 |
CF3Cl |
Methane, chlorotrifluoro- |
3.570 |
4.650 |
-1.080 |
C10H22 |
Decane |
18.045 |
19.100 |
-1.055 |
CH3CH2CH2CN |
Butanenitrile |
7.350 |
8.400 |
-1.050 |
C2H6O2S |
Dimethyl sulfone |
7.361 |
8.401 |
-1.039 |
OCS |
Carbonyl sulfide |
4.067 |
5.090 |
-1.023 |
C6H5CHO |
benzaldehyde |
11.800 |
12.800 |
-1.000 |
CHCCH2CH3 |
1-Butyne |
6.415 |
7.410 |
-0.995 |
CH3CCH |
propyne |
4.571 |
5.550 |
-0.979 |
CH3SH |
Methanethiol |
4.257 |
5.186 |
-0.929 |
O3 |
Ozone |
2.150 |
3.079 |
-0.929 |
NH2CH2CH2CH3 |
1-Propanamine |
6.785 |
7.700 |
-0.915 |
SiH4 |
Silane |
3.871 |
4.777 |
-0.907 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.073 |
7.969 |
-0.896 |
SeF6 |
Selenium hexafluoride |
4.427 |
5.320 |
-0.892 |
C4H10O |
Methyl propyl ether |
7.985 |
8.860 |
-0.875 |
C6H12 |
hex-1-ene |
10.775 |
11.650 |
-0.875 |
C10H8 |
naphthalene |
16.534 |
17.400 |
-0.866 |
CH2CHCHO |
Acrolein |
5.531 |
6.379 |
-0.849 |
C2H2 |
Acetylene |
2.642 |
3.487 |
-0.845 |
C5H10O |
3-Pentanone |
9.087 |
9.930 |
-0.843 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.895 |
13.729 |
-0.834 |
C5H8O |
Cyclopentanone |
8.417 |
9.250 |
-0.833 |
N2H4 |
Hydrazine |
2.640 |
3.460 |
-0.820 |
C2N2 |
Cyanogen |
4.209 |
5.015 |
-0.806 |
C4H4O |
Furan |
6.427 |
7.230 |
-0.803 |
CH3CH2COOH |
Propanoic Acid |
6.173 |
6.960 |
-0.787 |
C4H5N |
Pyrrole |
7.155 |
7.940 |
-0.785 |
CH2CO |
Ketene |
3.627 |
4.400 |
-0.772 |
GeF4 |
Germanium tetrafluoride |
3.299 |
4.050 |
-0.751 |
SF6 |
Sulfur Hexafluoride |
3.743 |
4.490 |
-0.747 |
PH3 |
Phosphine |
3.504 |
4.237 |
-0.733 |
CH3OCH3 |
Dimethyl ether |
4.435 |
5.160 |
-0.725 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.330 |
8.049 |
-0.719 |
CF3CHF2 |
pentafluoroethane |
3.911 |
4.623 |
-0.712 |
C4H2 |
Diacetylene |
6.106 |
6.811 |
-0.704 |
SO2 |
Sulfur dioxide |
3.181 |
3.882 |
-0.702 |
CH3CH2OH |
Ethanol |
4.417 |
5.112 |
-0.696 |
C4H10O |
1-Butanol |
7.891 |
8.570 |
-0.678 |
C2H5CN |
ethyl cyanide |
5.568 |
6.240 |
-0.672 |
CH2CHCHO |
Acrolein |
5.710 |
6.379 |
-0.670 |
C2H4 |
Ethylene |
3.520 |
4.188 |
-0.668 |
C3H4N2 |
1H-Imidazole |
6.444 |
7.090 |
-0.646 |
CH3CH2CHO |
Propanal |
5.706 |
6.350 |
-0.644 |
B2H6 |
Diborane |
4.473 |
5.115 |
-0.642 |
CH3CH2CH2CH3 |
Butane |
7.386 |
8.020 |
-0.633 |
NO2 |
Nitrogen dioxide |
2.280 |
2.910 |
-0.630 |
CH2CHCH2CH3 |
1-Butene |
7.200 |
7.830 |
-0.630 |
CH2F2 |
Methane, difluoro- |
2.133 |
2.761 |
-0.628 |
C6H6 |
Benzene |
9.333 |
9.959 |
-0.626 |
NH3 |
Ammonia |
1.484 |
2.103 |
-0.619 |
C2H4O |
Ethylene oxide |
3.815 |
4.431 |
-0.616 |
NF3 |
Nitrogen trifluoride |
2.200 |
2.810 |
-0.610 |
C4H8O2 |
Ethyl acetate |
8.013 |
8.620 |
-0.606 |
CHONH2 |
formamide |
3.480 |
4.080 |
-0.600 |
CHONH2 |
formamide |
3.480 |
4.080 |
-0.600 |
CH2CHCH3 |
Propene |
5.391 |
5.990 |
-0.599 |
CHF3 |
Methane, trifluoro- |
2.203 |
2.801 |
-0.598 |
HCOOC2H5 |
Ethyl formate |
6.296 |
6.880 |
-0.585 |
CH3NO2 |
Methane, nitro- |
4.218 |
4.800 |
-0.582 |
CH3OH |
Methyl alcohol |
2.633 |
3.210 |
-0.576 |
H2CO |
Formaldehyde |
2.204 |
2.770 |
-0.565 |
HCN |
Hydrogen cyanide |
2.030 |
2.593 |
-0.563 |
C3H6 |
Cyclopropane |
5.081 |
5.640 |
-0.559 |
N2O |
Nitrous oxide |
2.441 |
2.998 |
-0.557 |
CH3COCH3 |
Acetone |
5.713 |
6.270 |
-0.557 |
H2O |
Water |
0.945 |
1.501 |
-0.556 |
C3H7OH |
1-Propanol |
6.133 |
6.670 |
-0.537 |
CH3NH2 |
methyl amine |
3.219 |
3.754 |
-0.534 |
SO3 |
Sulfur trioxide |
3.790 |
4.297 |
-0.507 |
HCOOH |
Formic acid |
2.816 |
3.319 |
-0.503 |
C3H6O3 |
1,3,5-Trioxane |
6.531 |
7.020 |
-0.489 |
PF5 |
Phosphorus pentafluoride |
3.169 |
3.650 |
-0.481 |
CH3CN |
Acetonitrile |
3.819 |
4.280 |
-0.461 |
HCOOH |
Formic acid |
2.869 |
3.319 |
-0.451 |
CH3F |
Methyl fluoride |
2.094 |
2.540 |
-0.446 |
O2 |
Oxygen diatomic |
1.136 |
1.562 |
-0.426 |
NO |
Nitric oxide |
1.289 |
1.698 |
-0.409 |
CH2CCH2 |
allene |
5.289 |
5.690 |
-0.401 |
CO2 |
Carbon dioxide |
2.126 |
2.507 |
-0.381 |
C2H6 |
Ethane |
3.859 |
4.226 |
-0.367 |
H2 |
Hydrogen diatomic |
0.429 |
0.787 |
-0.358 |
F2 |
Fluorine diatomic |
0.808 |
1.160 |
-0.352 |
CH4 |
Methane |
2.102 |
2.448 |
-0.346 |
HF |
Hydrogen fluoride |
0.473 |
0.800 |
-0.328 |
C3F6 |
hexafluoropropene |
5.536 |
5.838 |
-0.303 |
C3H8 |
Propane |
5.630 |
5.921 |
-0.292 |
GeH4 |
Germane |
4.495 |
4.770 |
-0.275 |
N2 |
Nitrogen diatomic |
1.439 |
1.710 |
-0.271 |
CO |
Carbon monoxide |
1.690 |
1.953 |
-0.263 |
CH3CHO |
Acetaldehyde |
4.017 |
4.278 |
-0.261 |
H2+ |
Hydrogen cation |
0.324 |
0.469 |
-0.146 |
C24H12 |
Coronene |
43.081 |
42.499 |
0.581 |
C10H8 |
Azulene |
18.269 |
15.520 |
2.749 |
CaO |
Calcium monoxide |
9.002 |
2.841 |
6.162 |