species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.416 |
|
|
SiH3Cl |
chlorosilane |
4.773 |
9.113 |
-4.340 |
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 |
6.050 |
8.680 |
-2.630 |
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 |
4.432 |
6.659 |
-2.227 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.384 |
15.610 |
-2.226 |
HCCCl |
Chloroacetylene |
3.879 |
6.070 |
-2.191 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.217 |
8.401 |
-2.183 |
Br2 |
Bromine diatomic |
4.255 |
6.431 |
-2.176 |
CHCl3 |
Chloroform |
5.966 |
8.129 |
-2.163 |
C10H8 |
naphthalene |
15.415 |
17.400 |
-1.984 |
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 |
C6H5CHO |
benzaldehyde |
10.903 |
12.800 |
-1.897 |
C10H22 |
Decane |
17.220 |
19.100 |
-1.880 |
C9H20 |
Nonane |
15.494 |
17.370 |
-1.877 |
BrCN |
Cyanogen bromide |
3.970 |
5.824 |
-1.853 |
CF2Cl2 |
difluorodichloromethane |
4.531 |
6.370 |
-1.839 |
CH3Br |
methyl bromide |
3.793 |
5.610 |
-1.817 |
CF3Br |
Bromotrifluoromethane |
3.908 |
5.650 |
-1.742 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.805 |
6.499 |
-1.694 |
HBr |
hydrogen bromide |
1.930 |
3.616 |
-1.686 |
CH3SCH3 |
Dimethyl sulfide |
5.883 |
7.550 |
-1.667 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.071 |
13.729 |
-1.659 |
C2H4S |
Thiirane |
5.272 |
6.910 |
-1.638 |
C24H12 |
Coronene |
40.878 |
42.499 |
-1.621 |
C2H6O2S |
Dimethyl sulfone |
6.801 |
8.401 |
-1.599 |
C2H5Br |
Ethyl bromide |
5.685 |
7.280 |
-1.596 |
H2Se |
Hydrogen selenide |
3.177 |
4.770 |
-1.593 |
CH2ClCH2OH |
2-Chloroethanol |
5.330 |
6.880 |
-1.550 |
CF3Cl |
Methane, chlorotrifluoro- |
3.130 |
4.650 |
-1.520 |
CH3CH2SH |
ethanethiol |
5.862 |
7.380 |
-1.517 |
N2O4 |
Dinitrogen tetroxide |
4.980 |
6.495 |
-1.515 |
C6H12 |
hex-1-ene |
10.136 |
11.650 |
-1.515 |
Si2H6 |
disilane |
7.917 |
9.410 |
-1.492 |
CH3CH2CH2CN |
Butanenitrile |
6.920 |
8.400 |
-1.480 |
C4H5N |
Pyrrole |
6.487 |
7.940 |
-1.453 |
CHCCH2CH3 |
1-Butyne |
5.973 |
7.410 |
-1.437 |
CH3CH2SH |
ethanethiol |
5.959 |
7.380 |
-1.421 |
C4H4O |
Furan |
5.832 |
7.230 |
-1.398 |
OCS |
Carbonyl sulfide |
3.693 |
5.090 |
-1.397 |
H2S |
Hydrogen sulfide |
2.234 |
3.631 |
-1.397 |
C5H10O |
3-Pentanone |
8.535 |
9.930 |
-1.395 |
CH3Cl |
Methyl chloride |
3.046 |
4.416 |
-1.369 |
C6H6 |
Benzene |
8.605 |
9.959 |
-1.355 |
C4H10O |
Methyl propyl ether |
7.520 |
8.860 |
-1.340 |
CH3CCH |
propyne |
4.212 |
5.550 |
-1.338 |
NH2CH2CH2CH3 |
1-Propanamine |
6.365 |
7.700 |
-1.335 |
CH2CHCHO |
Acrolein |
5.067 |
6.379 |
-1.312 |
As4 |
Arsenic tetramer |
15.996 |
17.293 |
-1.297 |
C5H8O |
Cyclopentanone |
7.960 |
9.250 |
-1.290 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.707 |
7.969 |
-1.262 |
C3H4N2 |
1H-Imidazole |
5.830 |
7.090 |
-1.260 |
CH3CH2COOH |
Propanoic Acid |
5.704 |
6.960 |
-1.256 |
O3 |
Ozone |
1.829 |
3.079 |
-1.251 |
HCl |
Hydrogen chloride |
1.273 |
2.515 |
-1.242 |
CF3CHF2 |
pentafluoroethane |
3.410 |
4.623 |
-1.214 |
C4H2 |
Diacetylene |
5.615 |
6.811 |
-1.196 |
SF6 |
Sulfur Hexafluoride |
3.303 |
4.490 |
-1.187 |
AsH3 |
Arsine |
4.299 |
5.468 |
-1.169 |
CH2CHCHO |
Acrolein |
5.216 |
6.379 |
-1.163 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.891 |
8.049 |
-1.158 |
C4H10O |
1-Butanol |
7.423 |
8.570 |
-1.146 |
C4H8O2 |
Ethyl acetate |
7.482 |
8.620 |
-1.138 |
CH2CO |
Ketene |
3.268 |
4.400 |
-1.132 |
CH3SH |
Methanethiol |
4.059 |
5.186 |
-1.127 |
CH2CHCH2CH3 |
1-Butene |
6.709 |
7.830 |
-1.121 |
N2H4 |
Hydrazine |
2.348 |
3.460 |
-1.112 |
C2H2 |
Acetylene |
2.378 |
3.487 |
-1.108 |
SiH4 |
Silane |
3.681 |
4.777 |
-1.096 |
SeF6 |
Selenium hexafluoride |
4.232 |
5.320 |
-1.088 |
HCOOC2H5 |
Ethyl formate |
5.816 |
6.880 |
-1.065 |
C2N2 |
Cyanogen |
3.951 |
5.015 |
-1.063 |
C3H6O3 |
1,3,5-Trioxane |
5.966 |
7.020 |
-1.054 |
CH3CH2CHO |
Propanal |
5.302 |
6.350 |
-1.048 |
CH3OCH3 |
Dimethyl ether |
4.113 |
5.160 |
-1.047 |
CH3CH2CH2CH3 |
Butane |
6.981 |
8.020 |
-1.038 |
C2H5CN |
ethyl cyanide |
5.216 |
6.240 |
-1.024 |
CH2CHCH3 |
Propene |
4.968 |
5.990 |
-1.021 |
CH3CH2OH |
Ethanol |
4.103 |
5.112 |
-1.010 |
CH3NO2 |
Methane, nitro- |
3.794 |
4.800 |
-1.006 |
C2H4 |
Ethylene |
3.188 |
4.188 |
-1.000 |
SO2 |
Sulfur dioxide |
2.906 |
3.882 |
-0.976 |
GeF4 |
Germanium tetrafluoride |
3.077 |
4.050 |
-0.973 |
NF3 |
Nitrogen trifluoride |
1.838 |
2.810 |
-0.972 |
C3F6 |
hexafluoropropene |
4.883 |
5.838 |
-0.956 |
C3H6 |
Cyclopropane |
4.694 |
5.640 |
-0.946 |
NO2 |
Nitrogen dioxide |
1.967 |
2.910 |
-0.944 |
CH3COCH3 |
Acetone |
5.332 |
6.270 |
-0.937 |
C3H7OH |
1-Propanol |
5.741 |
6.670 |
-0.929 |
C2H4O |
Ethylene oxide |
3.511 |
4.431 |
-0.919 |
PF5 |
Phosphorus pentafluoride |
2.732 |
3.650 |
-0.918 |
CHF3 |
Methane, trifluoro- |
1.896 |
2.801 |
-0.904 |
CH2F2 |
Methane, difluoro- |
1.885 |
2.761 |
-0.876 |
SO3 |
Sulfur trioxide |
3.425 |
4.297 |
-0.872 |
CH2CCH2 |
allene |
4.840 |
5.690 |
-0.850 |
PH3 |
Phosphine |
3.394 |
4.237 |
-0.843 |
N2O |
Nitrous oxide |
2.166 |
2.998 |
-0.832 |
HCOOH |
Formic acid |
2.495 |
3.319 |
-0.825 |
CH3OH |
Methyl alcohol |
2.394 |
3.210 |
-0.816 |
CH3NH2 |
methyl amine |
2.961 |
3.754 |
-0.793 |
NH3 |
Ammonia |
1.316 |
2.103 |
-0.787 |
HCOOH |
Formic acid |
2.538 |
3.319 |
-0.781 |
H2CO |
Formaldehyde |
1.995 |
2.770 |
-0.774 |
HCN |
Hydrogen cyanide |
1.857 |
2.593 |
-0.736 |
CH3CN |
Acetonitrile |
3.546 |
4.280 |
-0.734 |
H2O |
Water |
0.785 |
1.501 |
-0.716 |
CH3F |
Methyl fluoride |
1.902 |
2.540 |
-0.638 |
C3H8 |
Propane |
5.310 |
5.921 |
-0.611 |
CO2 |
Carbon dioxide |
1.902 |
2.507 |
-0.605 |
O2 |
Oxygen diatomic |
0.957 |
1.562 |
-0.604 |
C2H6 |
Ethane |
3.629 |
4.226 |
-0.597 |
NO |
Nitric oxide |
1.109 |
1.698 |
-0.589 |
B2H6 |
Diborane |
4.535 |
5.115 |
-0.580 |
CH3CHO |
Acetaldehyde |
3.727 |
4.278 |
-0.551 |
F2 |
Fluorine diatomic |
0.657 |
1.160 |
-0.504 |
CH4 |
Methane |
1.948 |
2.448 |
-0.500 |
CO |
Carbon monoxide |
1.510 |
1.953 |
-0.443 |
HF |
Hydrogen fluoride |
0.361 |
0.800 |
-0.439 |
N2 |
Nitrogen diatomic |
1.273 |
1.710 |
-0.437 |
GeH4 |
Germane |
4.422 |
4.770 |
-0.348 |
Ne |
Neon atom |
0.082 |
0.381 |
-0.299 |
C10H8 |
Azulene |
17.004 |
15.520 |
1.484 |
CaO |
Calcium monoxide |
11.010 |
2.841 |
8.169 |