species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.826 |
|
|
CaO |
Calcium monoxide |
-6.375 |
2.841 |
-9.215 |
N2 |
Nitrogen diatomic |
-4.447 |
1.710 |
-6.157 |
SiH3Cl |
chlorosilane |
4.761 |
9.113 |
-4.352 |
ClF3 |
Chlorine trifluoride |
3.316 |
7.483 |
-4.167 |
ClF3 |
Chlorine trifluoride |
3.557 |
7.483 |
-3.926 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.998 |
17.886 |
-3.888 |
PBr3 |
Phosphorus tribromide |
10.757 |
14.380 |
-3.623 |
K |
Potassium atom |
40.165 |
43.400 |
-3.235 |
AsCl3 |
Arsenous trichloride |
8.367 |
11.370 |
-3.003 |
BCl3 |
Borane, trichloro- |
6.265 |
8.700 |
-2.435 |
C16H10 |
Pyrene |
27.289 |
29.720 |
-2.431 |
Cl2CS |
Thiophosgene |
7.174 |
9.573 |
-2.399 |
CCl4 |
Carbon tetrachloride |
7.616 |
10.002 |
-2.387 |
CH2Br2 |
dibromomethane |
6.318 |
8.680 |
-2.362 |
BeH2 |
beryllium dihydride |
2.118 |
4.340 |
-2.222 |
As4 |
Arsenic tetramer |
15.148 |
17.293 |
-2.146 |
Br2 |
Bromine diatomic |
4.296 |
6.431 |
-2.135 |
CH2Cl2 |
Methylene chloride |
4.563 |
6.659 |
-2.096 |
CHCl3 |
Chloroform |
6.061 |
8.129 |
-2.068 |
CSe2 |
Carbon diselenide |
9.260 |
11.269 |
-2.010 |
HCCCl |
Chloroacetylene |
4.086 |
6.070 |
-1.984 |
Cl2 |
Chlorine diatomic |
2.633 |
4.610 |
-1.977 |
BBr3 |
Boron tribromide |
9.376 |
11.351 |
-1.975 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.516 |
8.401 |
-1.884 |
P |
Phosphorus atom |
1.760 |
3.630 |
-1.870 |
CS2 |
Carbon disulfide |
6.887 |
8.749 |
-1.862 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.818 |
15.610 |
-1.792 |
H2Se |
Hydrogen selenide |
2.979 |
4.770 |
-1.791 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.337 |
8.000 |
-1.664 |
NO2 |
Nitrogen dioxide |
1.276 |
2.910 |
-1.634 |
HBr |
hydrogen bromide |
1.983 |
3.616 |
-1.632 |
CH3Br |
methyl bromide |
3.994 |
5.610 |
-1.616 |
BrCN |
Cyanogen bromide |
4.267 |
5.824 |
-1.556 |
CF2Cl2 |
difluorodichloromethane |
4.848 |
6.370 |
-1.523 |
CH3SCH3 |
Dimethyl sulfide |
6.036 |
7.550 |
-1.514 |
C9H20 |
Nonane |
15.880 |
17.370 |
-1.490 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.014 |
6.499 |
-1.485 |
C10H22 |
Decane |
17.631 |
19.100 |
-1.468 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.040 |
6.499 |
-1.459 |
Si2H6 |
disilane |
7.962 |
9.410 |
-1.448 |
O3 |
Ozone |
1.660 |
3.079 |
-1.419 |
C6H15N |
triethylamine |
11.977 |
13.380 |
-1.403 |
H2S |
Hydrogen sulfide |
2.254 |
3.631 |
-1.376 |
CH3CH2SH |
ethanethiol |
6.004 |
7.380 |
-1.375 |
C2H4S |
Thiirane |
5.542 |
6.910 |
-1.368 |
AsH3 |
Arsine |
4.106 |
5.468 |
-1.362 |
C2H5Br |
Ethyl bromide |
5.928 |
7.280 |
-1.352 |
CF3Br |
Bromotrifluoromethane |
4.322 |
5.650 |
-1.328 |
CH3CH2SH |
ethanethiol |
6.059 |
7.380 |
-1.321 |
CH2ClCH2OH |
2-Chloroethanol |
5.572 |
6.880 |
-1.308 |
CH3Cl |
Methyl chloride |
3.184 |
4.416 |
-1.232 |
CH3CH2CH2CN |
Butanenitrile |
7.178 |
8.400 |
-1.222 |
C6H5CHO |
benzaldehyde |
11.587 |
12.800 |
-1.213 |
HCl |
Hydrogen chloride |
1.311 |
2.515 |
-1.203 |
CHCCH2CH3 |
1-Butyne |
6.232 |
7.410 |
-1.178 |
C6H12 |
hex-1-ene |
10.476 |
11.650 |
-1.174 |
CF3Cl |
Methane, chlorotrifluoro- |
3.481 |
4.650 |
-1.170 |
C2H6O2S |
Dimethyl sulfone |
7.232 |
8.401 |
-1.169 |
C10H8 |
naphthalene |
16.251 |
17.400 |
-1.149 |
CH3CCH |
propyne |
4.422 |
5.550 |
-1.128 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.627 |
13.729 |
-1.102 |
C4H10O |
Methyl propyl ether |
7.784 |
8.860 |
-1.076 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.894 |
7.969 |
-1.075 |
SeF6 |
Selenium hexafluoride |
4.250 |
5.320 |
-1.070 |
NH2CH2CH2CH3 |
1-Propanamine |
6.636 |
7.700 |
-1.064 |
SiH4 |
Silane |
3.731 |
4.777 |
-1.046 |
C5H10O |
3-Pentanone |
8.895 |
9.930 |
-1.035 |
CH3SH |
Methanethiol |
4.158 |
5.186 |
-1.029 |
CH2CHCHO |
Acrolein |
5.362 |
6.379 |
-1.017 |
C4H2 |
Diacetylene |
5.823 |
6.811 |
-0.987 |
C5H8O |
Cyclopentanone |
8.286 |
9.250 |
-0.964 |
C2N2 |
Cyanogen |
4.063 |
5.015 |
-0.952 |
OCS |
Carbonyl sulfide |
4.157 |
5.090 |
-0.933 |
C4H4O |
Furan |
6.298 |
7.230 |
-0.931 |
C2H2 |
Acetylene |
2.557 |
3.487 |
-0.930 |
C3H7OC3H7 |
di-n-propyl ether |
11.304 |
12.219 |
-0.915 |
C4H5N |
Pyrrole |
7.047 |
7.940 |
-0.893 |
CH3CH2COOH |
Propanoic Acid |
6.074 |
6.960 |
-0.887 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.168 |
8.049 |
-0.881 |
SF6 |
Sulfur Hexafluoride |
3.616 |
4.490 |
-0.874 |
N2H4 |
Hydrazine |
2.596 |
3.460 |
-0.864 |
CH2CHCHO |
Acrolein |
5.519 |
6.379 |
-0.860 |
C4H10O |
1-Butanol |
7.716 |
8.570 |
-0.854 |
GeF4 |
Germanium tetrafluoride |
3.200 |
4.050 |
-0.850 |
CH3OCH3 |
Dimethyl ether |
4.318 |
5.160 |
-0.842 |
CH2CHCH2CH3 |
1-Butene |
6.990 |
7.830 |
-0.840 |
PH3 |
Phosphine |
3.418 |
4.237 |
-0.819 |
C2H5CN |
ethyl cyanide |
5.437 |
6.240 |
-0.803 |
CH3CH2OH |
Ethanol |
4.315 |
5.112 |
-0.797 |
CH3CH2CH2CH3 |
Butane |
7.224 |
8.020 |
-0.796 |
CF3CHF2 |
pentafluoroethane |
3.828 |
4.623 |
-0.795 |
C2H4 |
Ethylene |
3.407 |
4.188 |
-0.781 |
CH2CHCH3 |
Propene |
5.222 |
5.990 |
-0.768 |
CH3CH2CHO |
Propanal |
5.582 |
6.350 |
-0.767 |
CH2CO |
Ketene |
3.639 |
4.400 |
-0.760 |
C4H8O2 |
Ethyl acetate |
7.862 |
8.620 |
-0.758 |
B2H6 |
Diborane |
4.361 |
5.115 |
-0.754 |
C3H4N2 |
1H-Imidazole |
6.344 |
7.090 |
-0.746 |
C6H6 |
Benzene |
9.218 |
9.959 |
-0.742 |
NF3 |
Nitrogen trifluoride |
2.107 |
2.810 |
-0.702 |
HCOOC2H5 |
Ethyl formate |
6.189 |
6.880 |
-0.692 |
C2H4O |
Ethylene oxide |
3.748 |
4.431 |
-0.683 |
CH2F2 |
Methane, difluoro- |
2.084 |
2.761 |
-0.677 |
CH3COCH3 |
Acetone |
5.595 |
6.270 |
-0.675 |
C3H7OH |
1-Propanol |
6.001 |
6.670 |
-0.669 |
SO2 |
Sulfur dioxide |
3.222 |
3.882 |
-0.660 |
O2 |
Oxygen diatomic |
0.908 |
1.562 |
-0.654 |
O2 |
Oxygen diatomic |
0.911 |
1.562 |
-0.650 |
CHF3 |
Methane, trifluoro- |
2.155 |
2.801 |
-0.646 |
NH3 |
Ammonia |
1.461 |
2.103 |
-0.642 |
C3H6 |
Cyclopropane |
4.999 |
5.640 |
-0.641 |
CH3OH |
Methyl alcohol |
2.575 |
3.210 |
-0.635 |
NO |
Nitric oxide |
1.068 |
1.698 |
-0.630 |
CHONH2 |
formamide |
3.450 |
4.080 |
-0.629 |
C3H6O3 |
1,3,5-Trioxane |
6.397 |
7.020 |
-0.622 |
H2CO |
Formaldehyde |
2.153 |
2.770 |
-0.617 |
CHONH2 |
formamide |
3.465 |
4.080 |
-0.614 |
F2SO |
Thionyl Fluoride |
3.313 |
3.927 |
-0.613 |
HCN |
Hydrogen cyanide |
1.981 |
2.593 |
-0.612 |
CH3NH2 |
methyl amine |
3.150 |
3.754 |
-0.604 |
CH3NO2 |
Methane, nitro- |
4.207 |
4.800 |
-0.592 |
CH2CCH2 |
allene |
5.106 |
5.690 |
-0.584 |
H2O |
Water |
0.933 |
1.501 |
-0.568 |
CH3CN |
Acetonitrile |
3.724 |
4.280 |
-0.555 |
PF5 |
Phosphorus pentafluoride |
3.098 |
3.650 |
-0.552 |
HCOOH |
Formic acid |
2.791 |
3.319 |
-0.529 |
N2O |
Nitrous oxide |
2.493 |
2.998 |
-0.505 |
CH3F |
Methyl fluoride |
2.045 |
2.540 |
-0.495 |
HCOOH |
Formic acid |
2.831 |
3.319 |
-0.489 |
C2H6 |
Ethane |
3.771 |
4.226 |
-0.456 |
C3F6 |
hexafluoropropene |
5.387 |
5.838 |
-0.452 |
SO3 |
Sulfur trioxide |
3.853 |
4.297 |
-0.444 |
GeH4 |
Germane |
4.341 |
4.770 |
-0.429 |
C3H8 |
Propane |
5.503 |
5.921 |
-0.419 |
F2 |
Fluorine diatomic |
0.747 |
1.160 |
-0.413 |
CH4 |
Methane |
2.049 |
2.448 |
-0.399 |
CO |
Carbon monoxide |
1.566 |
1.953 |
-0.387 |
H2 |
Hydrogen diatomic |
0.416 |
0.787 |
-0.371 |
CH3CHO |
Acetaldehyde |
3.926 |
4.278 |
-0.352 |
HF |
Hydrogen fluoride |
0.466 |
0.800 |
-0.334 |
CO2 |
Carbon dioxide |
2.192 |
2.507 |
-0.316 |
N2 |
Nitrogen diatomic |
1.414 |
1.710 |
-0.296 |
CO |
Carbon monoxide |
1.697 |
1.953 |
-0.256 |
H2+ |
Hydrogen cation |
0.317 |
0.469 |
-0.153 |
C10H8 |
Azulene |
18.153 |
15.520 |
2.633 |