species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.941 |
|
|
Li |
Lithium atom |
10.173 |
24.330 |
-14.157 |
NO2 |
Nitrogen dioxide |
-4.378 |
2.910 |
-7.288 |
N2 |
Nitrogen diatomic |
-4.264 |
1.710 |
-5.974 |
ClF3 |
Chlorine trifluoride |
3.222 |
7.483 |
-4.261 |
ClF3 |
Chlorine trifluoride |
3.698 |
7.483 |
-3.786 |
SiH3Cl |
chlorosilane |
5.440 |
9.113 |
-3.674 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.880 |
12.499 |
-3.619 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.084 |
10.000 |
-2.916 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.158 |
10.000 |
-2.842 |
C6H5Br |
bromobenzene |
12.001 |
14.700 |
-2.699 |
PBr3 |
Phosphorus tribromide |
11.801 |
14.380 |
-2.579 |
C16H10 |
Pyrene |
27.253 |
29.720 |
-2.466 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.930 |
11.301 |
-2.371 |
CHBr3 |
bromoform |
9.487 |
11.840 |
-2.353 |
AsCl3 |
Arsenous trichloride |
9.339 |
11.370 |
-2.031 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.347 |
10.260 |
-1.914 |
Cl2CS |
Thiophosgene |
7.745 |
9.573 |
-1.827 |
CCl3CHO |
trichloroacetaldehyde |
8.728 |
10.500 |
-1.773 |
BCl3 |
Borane, trichloro- |
6.939 |
8.700 |
-1.760 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.509 |
10.260 |
-1.751 |
BeH2 |
beryllium dihydride |
2.599 |
4.340 |
-1.741 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.163 |
17.886 |
-1.723 |
CSe2 |
Carbon diselenide |
9.596 |
11.269 |
-1.674 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.002 |
15.610 |
-1.608 |
CCl4 |
Carbon tetrachloride |
8.407 |
10.002 |
-1.595 |
CS2 |
Carbon disulfide |
7.176 |
8.749 |
-1.573 |
CH2Cl2 |
Methylene chloride |
5.094 |
6.659 |
-1.565 |
HCCCl |
Chloroacetylene |
4.529 |
6.070 |
-1.541 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.894 |
8.401 |
-1.507 |
BBr3 |
Boron tribromide |
9.913 |
11.351 |
-1.438 |
O3 |
Ozone |
1.655 |
3.079 |
-1.424 |
CHCl3 |
Chloroform |
6.730 |
8.129 |
-1.399 |
C2H3Cl |
Ethene, chloro- |
5.052 |
6.410 |
-1.359 |
CCl2O |
Phosgene |
5.468 |
6.790 |
-1.322 |
BrCN |
Cyanogen bromide |
4.508 |
5.824 |
-1.316 |
Cl2 |
Chlorine diatomic |
3.306 |
4.610 |
-1.304 |
C5H11Cl |
Pentane, 1-chloro- |
10.719 |
12.000 |
-1.281 |
CH3CH2Cl |
Ethyl chloride |
5.371 |
6.590 |
-1.219 |
PF3 |
Phosphorus trifluoride |
3.209 |
4.414 |
-1.206 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.805 |
8.000 |
-1.196 |
As4 |
Arsenic tetramer |
16.099 |
17.293 |
-1.194 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.307 |
6.499 |
-1.192 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.329 |
6.499 |
-1.170 |
C6H15N |
triethylamine |
12.210 |
13.380 |
-1.169 |
CF2Cl2 |
difluorodichloromethane |
5.223 |
6.370 |
-1.147 |
CH3SCH3 |
Dimethyl sulfide |
6.406 |
7.550 |
-1.144 |
C9H20 |
Nonane |
16.260 |
17.370 |
-1.111 |
SeF6 |
Selenium hexafluoride |
4.255 |
5.320 |
-1.064 |
P |
Phosphorus atom |
2.568 |
3.630 |
-1.062 |
CH3CH2CH2CN |
Butanenitrile |
7.353 |
8.400 |
-1.047 |
CH3CH2SH |
ethanethiol |
6.334 |
7.380 |
-1.045 |
C10H22 |
Decane |
18.059 |
19.100 |
-1.040 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.973 |
8.000 |
-1.027 |
C2H5Br |
Ethyl bromide |
6.254 |
7.280 |
-1.027 |
C6H12 |
hex-1-ene |
10.644 |
11.650 |
-1.007 |
C6H10O |
cyclohexanone |
10.055 |
11.061 |
-1.006 |
CH3CH2SH |
ethanethiol |
6.383 |
7.380 |
-0.997 |
CH2ClCH2OH |
2-Chloroethanol |
5.892 |
6.880 |
-0.989 |
AsH3 |
Arsine |
4.495 |
5.468 |
-0.973 |
CH2CHCHO |
Acrolein |
5.409 |
6.379 |
-0.970 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.918 |
9.879 |
-0.962 |
CF3Cl |
Methane, chlorotrifluoro- |
3.689 |
4.650 |
-0.961 |
CHCCH2CH3 |
1-Butyne |
6.453 |
7.410 |
-0.957 |
CHOCHCHCH3 |
2-Butenal |
7.573 |
8.500 |
-0.927 |
H2S |
Hydrogen sulfide |
2.704 |
3.631 |
-0.926 |
C4H4O |
Furan |
6.307 |
7.230 |
-0.923 |
NH2CH2CH2CH3 |
1-Propanamine |
6.794 |
7.700 |
-0.905 |
Cl |
Chlorine atom |
1.280 |
2.180 |
-0.900 |
Si2H6 |
disilane |
8.514 |
9.410 |
-0.896 |
C5H8O |
Cyclopentanone |
8.362 |
9.250 |
-0.887 |
C5H10O |
3-Pentanone |
9.049 |
9.930 |
-0.881 |
C6H10 |
1-Hexyne |
10.031 |
10.900 |
-0.870 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.102 |
7.969 |
-0.867 |
CH3Cl |
Methyl chloride |
3.552 |
4.416 |
-0.864 |
C4H10O |
Methyl propyl ether |
8.015 |
8.860 |
-0.845 |
CH2CHCHO |
Acrolein |
5.548 |
6.379 |
-0.831 |
SF6 |
Sulfur Hexafluoride |
3.673 |
4.490 |
-0.817 |
CH3CH2COOH |
Propanoic Acid |
6.166 |
6.960 |
-0.794 |
HCl |
Hydrogen chloride |
1.726 |
2.515 |
-0.788 |
C5H11N |
Piperidine |
9.535 |
10.320 |
-0.784 |
CHOCH2CH2CH3 |
Butanal |
7.397 |
8.180 |
-0.783 |
C6H6 |
Benzene |
9.186 |
9.959 |
-0.773 |
OCS |
Carbonyl sulfide |
4.319 |
5.090 |
-0.772 |
C3H4N2 |
1H-Imidazole |
6.321 |
7.090 |
-0.769 |
C2N2 |
Cyanogen |
4.253 |
5.015 |
-0.761 |
GeF4 |
Germanium tetrafluoride |
3.304 |
4.050 |
-0.746 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.305 |
8.049 |
-0.744 |
CH2CHCH2CH3 |
1-Butene |
7.086 |
7.830 |
-0.744 |
NF3 |
Nitrogen trifluoride |
2.073 |
2.810 |
-0.736 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.998 |
13.729 |
-0.732 |
CH2CO |
Ketene |
3.669 |
4.400 |
-0.731 |
N2H4 |
Hydrazine |
2.731 |
3.460 |
-0.729 |
C2H4 |
Ethylene |
3.462 |
4.188 |
-0.726 |
CF3CHF2 |
pentafluoroethane |
3.898 |
4.623 |
-0.725 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.171 |
7.880 |
-0.709 |
Ar |
Argon atom |
0.961 |
1.664 |
-0.703 |
CH2CHCH3 |
Propene |
5.289 |
5.990 |
-0.701 |
C2F6 |
hexafluoroethane |
3.968 |
4.668 |
-0.700 |
C2H2 |
Acetylene |
2.789 |
3.487 |
-0.698 |
CH3CH2CHO |
Propanal |
5.663 |
6.350 |
-0.686 |
CH3COOH |
Acetic acid |
4.471 |
5.149 |
-0.678 |
CH3CH2OH |
Ethanol |
4.444 |
5.112 |
-0.669 |
CH3OCH3 |
Dimethyl ether |
4.495 |
5.160 |
-0.665 |
C4H10O |
1-Butanol |
7.906 |
8.570 |
-0.663 |
CH3CH2OH |
Ethanol |
4.453 |
5.112 |
-0.659 |
C2H5CN |
ethyl cyanide |
5.582 |
6.240 |
-0.658 |
C3H6 |
Cyclopropane |
4.991 |
5.640 |
-0.649 |
SO2 |
Sulfur dioxide |
3.234 |
3.882 |
-0.649 |
CH3SH |
Methanethiol |
4.541 |
5.186 |
-0.645 |
C2H4O |
Ethylene oxide |
3.794 |
4.431 |
-0.637 |
CH3NO2 |
Methane, nitro- |
4.165 |
4.800 |
-0.635 |
F2SO |
Thionyl Fluoride |
3.293 |
3.927 |
-0.633 |
C6H5NO2 |
Nitrobenzene |
11.626 |
12.259 |
-0.633 |
CH3CH2CH2CH3 |
Butane |
7.392 |
8.020 |
-0.628 |
O2 |
Oxygen diatomic |
0.935 |
1.562 |
-0.627 |
C3H7ONO |
Propyl nitrite |
7.874 |
8.500 |
-0.626 |
O2 |
Oxygen diatomic |
0.939 |
1.562 |
-0.623 |
C4H8O2 |
Ethyl acetate |
8.013 |
8.620 |
-0.607 |
CHONH2 |
formamide |
3.473 |
4.080 |
-0.606 |
CHONH2 |
formamide |
3.475 |
4.080 |
-0.604 |
C4H2 |
Diacetylene |
6.210 |
6.811 |
-0.601 |
CH3COCH3 |
Acetone |
5.679 |
6.270 |
-0.590 |
CH2F2 |
Methane, difluoro- |
2.171 |
2.761 |
-0.590 |
CHF3 |
Methane, trifluoro- |
2.219 |
2.801 |
-0.582 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.014 |
9.591 |
-0.577 |
SiH4 |
Silane |
4.203 |
4.777 |
-0.574 |
NO |
Nitric oxide |
1.131 |
1.698 |
-0.567 |
CH3CONH2 |
Acetamide |
5.107 |
5.670 |
-0.562 |
CF4 |
Carbon tetrafluoride |
2.263 |
2.824 |
-0.562 |
CH3OCHO |
methyl formate |
4.497 |
5.050 |
-0.553 |
H2CO |
Formaldehyde |
2.227 |
2.770 |
-0.542 |
SO3 |
Sulfur trioxide |
3.759 |
4.297 |
-0.539 |
CH2CCH2 |
allene |
5.152 |
5.690 |
-0.538 |
N2O |
Nitrous oxide |
2.464 |
2.998 |
-0.533 |
C3H7OH |
1-Propanol |
6.152 |
6.670 |
-0.517 |
NH3 |
Ammonia |
1.601 |
2.103 |
-0.502 |
HCOOH |
Formic acid |
2.820 |
3.319 |
-0.500 |
CH3OH |
Methyl alcohol |
2.714 |
3.210 |
-0.496 |
HCN |
Hydrogen cyanide |
2.106 |
2.593 |
-0.487 |
PF5 |
Phosphorus pentafluoride |
3.180 |
3.650 |
-0.470 |
H2O |
Water |
1.035 |
1.501 |
-0.466 |
HCOOH |
Formic acid |
2.863 |
3.319 |
-0.456 |
CH3NH2 |
methyl amine |
3.298 |
3.754 |
-0.455 |
B2H6 |
Diborane |
4.664 |
5.115 |
-0.451 |
BF3 |
Borane, trifluoro- |
1.988 |
2.420 |
-0.432 |
F2 |
Fluorine diatomic |
0.744 |
1.160 |
-0.416 |
PH3 |
Phosphine |
3.822 |
4.237 |
-0.414 |
C3F6 |
hexafluoropropene |
5.431 |
5.838 |
-0.408 |
CO |
Carbon monoxide |
1.571 |
1.953 |
-0.382 |
CH3F |
Methyl fluoride |
2.160 |
2.540 |
-0.380 |
C2H6 |
Ethane |
3.926 |
4.226 |
-0.300 |
N2 |
Nitrogen diatomic |
1.415 |
1.710 |
-0.295 |
C2H5F |
fluoroethane |
3.874 |
4.164 |
-0.290 |
FCN |
Cyanogen fluoride |
2.273 |
2.550 |
-0.277 |
CH3CHO |
Acetaldehyde |
4.004 |
4.278 |
-0.274 |
CO2 |
Carbon dioxide |
2.234 |
2.507 |
-0.273 |
HF |
Hydrogen fluoride |
0.528 |
0.800 |
-0.272 |
C3H8 |
Propane |
5.656 |
5.921 |
-0.266 |
CH4 |
Methane |
2.197 |
2.448 |
-0.251 |
Ne |
Neon atom |
0.152 |
0.381 |
-0.229 |
GeH4 |
Germane |
4.556 |
4.770 |
-0.214 |
H2 |
Hydrogen diatomic |
0.575 |
0.787 |
-0.213 |
H2+ |
Hydrogen cation |
0.560 |
0.469 |
0.090 |
C5H12 |
Butane, 2-methyl- |
9.073 |
8.770 |
0.304 |
Be |
Beryllium atom |
6.217 |
5.600 |
0.617 |
C10H8 |
Azulene |
17.938 |
15.520 |
2.418 |
Na |
Sodium atom |
27.645 |
24.110 |
3.536 |
CaO |
Calcium monoxide |
10.788 |
2.841 |
7.947 |