species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.529 |
|
|
SiH3Cl |
chlorosilane |
4.857 |
9.113 |
-4.256 |
ClF3 |
Chlorine trifluoride |
3.604 |
7.483 |
-3.880 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.048 |
17.886 |
-2.838 |
N2 |
Nitrogen diatomic |
-1.023 |
1.710 |
-2.733 |
CH2Br2 |
dibromomethane |
6.077 |
8.680 |
-2.603 |
AsCl3 |
Arsenous trichloride |
8.875 |
11.370 |
-2.495 |
CCl4 |
Carbon tetrachloride |
7.553 |
10.002 |
-2.450 |
CSe2 |
Carbon diselenide |
8.897 |
11.269 |
-2.372 |
BCl3 |
Borane, trichloro- |
6.335 |
8.700 |
-2.365 |
CS2 |
Carbon disulfide |
6.384 |
8.749 |
-2.365 |
CH2Cl2 |
Methylene chloride |
4.464 |
6.659 |
-2.196 |
Br2 |
Bromine diatomic |
4.255 |
6.431 |
-2.176 |
HCCCl |
Chloroacetylene |
3.903 |
6.070 |
-2.167 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.248 |
8.401 |
-2.152 |
CHCl3 |
Chloroform |
5.981 |
8.129 |
-2.149 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.602 |
15.610 |
-2.008 |
Cl2 |
Chlorine diatomic |
2.641 |
4.610 |
-1.969 |
K |
Potassium atom |
41.452 |
43.400 |
-1.948 |
P |
Phosphorus atom |
1.686 |
3.630 |
-1.944 |
C10H8 |
naphthalene |
15.535 |
17.400 |
-1.865 |
BrCN |
Cyanogen bromide |
3.970 |
5.824 |
-1.853 |
CF2Cl2 |
difluorodichloromethane |
4.531 |
6.370 |
-1.839 |
C6H5CHO |
benzaldehyde |
10.989 |
12.800 |
-1.811 |
CH3Br |
methyl bromide |
3.839 |
5.610 |
-1.771 |
CF3Br |
Bromotrifluoromethane |
3.908 |
5.650 |
-1.742 |
HBr |
hydrogen bromide |
1.956 |
3.616 |
-1.660 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.865 |
6.499 |
-1.634 |
C9H20 |
Nonane |
15.766 |
17.370 |
-1.604 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.133 |
13.729 |
-1.596 |
C2H4S |
Thiirane |
5.320 |
6.910 |
-1.590 |
C10H22 |
Decane |
17.522 |
19.100 |
-1.577 |
H2Se |
Hydrogen selenide |
3.193 |
4.770 |
-1.577 |
CH3SCH3 |
Dimethyl sulfide |
5.976 |
7.550 |
-1.574 |
C2H5Br |
Ethyl bromide |
5.754 |
7.280 |
-1.526 |
CF3Cl |
Methane, chlorotrifluoro- |
3.130 |
4.650 |
-1.520 |
N2O4 |
Dinitrogen tetroxide |
4.980 |
6.495 |
-1.515 |
C2H6O2S |
Dimethyl sulfone |
6.888 |
8.401 |
-1.513 |
CH2ClCH2OH |
2-Chloroethanol |
5.417 |
6.880 |
-1.463 |
CH3CH2SH |
ethanethiol |
5.971 |
7.380 |
-1.409 |
OCS |
Carbonyl sulfide |
3.693 |
5.090 |
-1.397 |
CH3CH2CH2CN |
Butanenitrile |
7.011 |
8.400 |
-1.389 |
C4H5N |
Pyrrole |
6.574 |
7.940 |
-1.366 |
C6H12 |
hex-1-ene |
10.299 |
11.650 |
-1.351 |
CHCCH2CH3 |
1-Butyne |
6.060 |
7.410 |
-1.350 |
Si2H6 |
disilane |
8.075 |
9.410 |
-1.334 |
C4H4O |
Furan |
5.897 |
7.230 |
-1.333 |
CH3Cl |
Methyl chloride |
3.095 |
4.416 |
-1.321 |
CH3CH2SH |
ethanethiol |
6.062 |
7.380 |
-1.318 |
H2S |
Hydrogen sulfide |
2.322 |
3.631 |
-1.308 |
As4 |
Arsenic tetramer |
15.996 |
17.293 |
-1.297 |
CH3CCH |
propyne |
4.278 |
5.550 |
-1.272 |
C5H10O |
3-Pentanone |
8.662 |
9.930 |
-1.268 |
C6H6 |
Benzene |
8.696 |
9.959 |
-1.264 |
CH2CHCHO |
Acrolein |
5.125 |
6.379 |
-1.254 |
O3 |
Ozone |
1.829 |
3.079 |
-1.251 |
C5H8O |
Cyclopentanone |
8.038 |
9.250 |
-1.212 |
NH2CH2CH2CH3 |
1-Propanamine |
6.492 |
7.700 |
-1.208 |
CF3CHF2 |
pentafluoroethane |
3.425 |
4.623 |
-1.199 |
C4H10O |
Methyl propyl ether |
7.662 |
8.860 |
-1.198 |
HCl |
Hydrogen chloride |
1.322 |
2.515 |
-1.192 |
C3H4N2 |
1H-Imidazole |
5.900 |
7.090 |
-1.190 |
SF6 |
Sulfur Hexafluoride |
3.303 |
4.490 |
-1.187 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.794 |
7.969 |
-1.175 |
CH3CH2COOH |
Propanoic Acid |
5.790 |
6.960 |
-1.170 |
C4H2 |
Diacetylene |
5.660 |
6.811 |
-1.150 |
AsH3 |
Arsine |
4.321 |
5.468 |
-1.147 |
CH2CHCHO |
Acrolein |
5.275 |
6.379 |
-1.105 |
CH2CO |
Ketene |
3.298 |
4.400 |
-1.101 |
SeF6 |
Selenium hexafluoride |
4.232 |
5.320 |
-1.088 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.980 |
8.049 |
-1.070 |
C2N2 |
Cyanogen |
3.951 |
5.015 |
-1.063 |
C2H2 |
Acetylene |
2.425 |
3.487 |
-1.062 |
CH3SH |
Methanethiol |
4.146 |
5.186 |
-1.040 |
C4H8O2 |
Ethyl acetate |
7.590 |
8.620 |
-1.030 |
CH2CHCH2CH3 |
1-Butene |
6.818 |
7.830 |
-1.012 |
N2H4 |
Hydrazine |
2.451 |
3.460 |
-1.009 |
C4H10O |
1-Butanol |
7.566 |
8.570 |
-1.003 |
HCOOC2H5 |
Ethyl formate |
5.902 |
6.880 |
-0.979 |
SO2 |
Sulfur dioxide |
2.906 |
3.882 |
-0.976 |
SiH4 |
Silane |
3.803 |
4.777 |
-0.974 |
GeF4 |
Germanium tetrafluoride |
3.077 |
4.050 |
-0.973 |
NF3 |
Nitrogen trifluoride |
1.838 |
2.810 |
-0.972 |
C3H6O3 |
1,3,5-Trioxane |
6.049 |
7.020 |
-0.970 |
CH3CH2CHO |
Propanal |
5.379 |
6.350 |
-0.970 |
CH3NO2 |
Methane, nitro- |
3.836 |
4.800 |
-0.964 |
C2H5CN |
ethyl cyanide |
5.281 |
6.240 |
-0.959 |
C3F6 |
hexafluoropropene |
4.883 |
5.838 |
-0.956 |
CH3OCH3 |
Dimethyl ether |
4.209 |
5.160 |
-0.951 |
NO2 |
Nitrogen dioxide |
1.967 |
2.910 |
-0.944 |
CH2CHCH3 |
Propene |
5.053 |
5.990 |
-0.937 |
C2H4 |
Ethylene |
3.252 |
4.188 |
-0.936 |
PF5 |
Phosphorus pentafluoride |
2.732 |
3.650 |
-0.918 |
CH3CH2OH |
Ethanol |
4.195 |
5.112 |
-0.918 |
CH3CH2CH2CH3 |
Butane |
7.111 |
8.020 |
-0.909 |
CHF3 |
Methane, trifluoro- |
1.912 |
2.801 |
-0.889 |
C3H6 |
Cyclopropane |
4.760 |
5.640 |
-0.880 |
SO3 |
Sulfur trioxide |
3.425 |
4.297 |
-0.872 |
C2H4O |
Ethylene oxide |
3.564 |
4.431 |
-0.867 |
CH3COCH3 |
Acetone |
5.403 |
6.270 |
-0.866 |
CH2F2 |
Methane, difluoro- |
1.919 |
2.761 |
-0.841 |
N2O |
Nitrous oxide |
2.166 |
2.998 |
-0.832 |
C3H7OH |
1-Propanol |
5.856 |
6.670 |
-0.814 |
CH2CCH2 |
allene |
4.902 |
5.690 |
-0.788 |
HCOOH |
Formic acid |
2.538 |
3.319 |
-0.781 |
PH3 |
Phosphine |
3.496 |
4.237 |
-0.741 |
HCOOH |
Formic acid |
2.579 |
3.319 |
-0.740 |
H2CO |
Formaldehyde |
2.031 |
2.770 |
-0.738 |
CH3OH |
Methyl alcohol |
2.472 |
3.210 |
-0.737 |
HCN |
Hydrogen cyanide |
1.873 |
2.593 |
-0.720 |
NH3 |
Ammonia |
1.400 |
2.103 |
-0.703 |
CH3NH2 |
methyl amine |
3.053 |
3.754 |
-0.701 |
CH3CN |
Acetonitrile |
3.586 |
4.280 |
-0.693 |
H2O |
Water |
0.865 |
1.501 |
-0.636 |
CO2 |
Carbon dioxide |
1.902 |
2.507 |
-0.605 |
O2 |
Oxygen diatomic |
0.957 |
1.562 |
-0.604 |
NO |
Nitric oxide |
1.109 |
1.698 |
-0.589 |
CH3F |
Methyl fluoride |
1.952 |
2.540 |
-0.588 |
B2H6 |
Diborane |
4.570 |
5.115 |
-0.545 |
C2H6 |
Ethane |
3.711 |
4.226 |
-0.515 |
C3H8 |
Propane |
5.414 |
5.921 |
-0.507 |
F2 |
Fluorine diatomic |
0.657 |
1.160 |
-0.504 |
CH3CHO |
Acetaldehyde |
3.779 |
4.278 |
-0.499 |
CO |
Carbon monoxide |
1.510 |
1.953 |
-0.443 |
N2 |
Nitrogen diatomic |
1.273 |
1.710 |
-0.437 |
CH4 |
Methane |
2.013 |
2.448 |
-0.435 |
HF |
Hydrogen fluoride |
0.404 |
0.800 |
-0.396 |
H2 |
Hydrogen diatomic |
0.439 |
0.787 |
-0.348 |
GeH4 |
Germane |
4.461 |
4.770 |
-0.309 |
Ne |
Neon atom |
0.082 |
0.381 |
-0.299 |
H2+ |
Hydrogen cation |
0.330 |
0.469 |
-0.139 |
C10H8 |
Azulene |
17.135 |
15.520 |
1.615 |
CaO |
Calcium monoxide |
11.010 |
2.841 |
8.169 |