species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.023 |
|
|
ClF3 |
Chlorine trifluoride |
3.906 |
7.483 |
-3.577 |
SiH3Cl |
chlorosilane |
5.556 |
9.113 |
-3.557 |
N2 |
Nitrogen diatomic |
-0.451 |
1.710 |
-2.161 |
CSe2 |
Carbon diselenide |
9.457 |
11.269 |
-1.813 |
AsCl3 |
Arsenous trichloride |
9.601 |
11.370 |
-1.770 |
CS2 |
Carbon disulfide |
7.053 |
8.749 |
-1.696 |
BCl3 |
Borane, trichloro- |
7.057 |
8.700 |
-1.643 |
CH2Br2 |
dibromomethane |
7.085 |
8.680 |
-1.595 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.131 |
15.610 |
-1.479 |
CH2Cl2 |
Methylene chloride |
5.199 |
6.659 |
-1.461 |
HCCCl |
Chloroacetylene |
4.611 |
6.070 |
-1.459 |
CCl4 |
Carbon tetrachloride |
8.633 |
10.002 |
-1.369 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.043 |
8.401 |
-1.358 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.532 |
17.886 |
-1.353 |
Cl2 |
Chlorine diatomic |
3.377 |
4.610 |
-1.233 |
CHCl3 |
Chloroform |
6.898 |
8.129 |
-1.231 |
BrCN |
Cyanogen bromide |
4.595 |
5.824 |
-1.229 |
Br2 |
Bromine diatomic |
5.219 |
6.431 |
-1.212 |
H2Se |
Hydrogen selenide |
3.565 |
4.770 |
-1.205 |
C2H4S |
Thiirane |
5.766 |
6.910 |
-1.144 |
C6H5CHO |
benzaldehyde |
11.660 |
12.800 |
-1.140 |
CH3Br |
methyl bromide |
4.480 |
5.610 |
-1.130 |
C2H6O2S |
Dimethyl sulfone |
7.293 |
8.401 |
-1.107 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.399 |
6.499 |
-1.100 |
C10H8 |
naphthalene |
16.313 |
17.400 |
-1.087 |
HBr |
hydrogen bromide |
2.543 |
3.616 |
-1.072 |
N2O4 |
Dinitrogen tetroxide |
5.436 |
6.495 |
-1.059 |
CH3SCH3 |
Dimethyl sulfide |
6.501 |
7.550 |
-1.049 |
CF2Cl2 |
difluorodichloromethane |
5.341 |
6.370 |
-1.029 |
P |
Phosphorus atom |
2.612 |
3.630 |
-1.018 |
CF3Br |
Bromotrifluoromethane |
4.636 |
5.650 |
-1.014 |
O3 |
Ozone |
2.068 |
3.079 |
-1.011 |
CH3CH2CH2CN |
Butanenitrile |
7.448 |
8.400 |
-0.952 |
CH3CH2SH |
ethanethiol |
6.429 |
7.380 |
-0.951 |
SeF6 |
Selenium hexafluoride |
4.401 |
5.320 |
-0.919 |
C9H20 |
Nonane |
16.464 |
17.370 |
-0.907 |
As4 |
Arsenic tetramer |
16.388 |
17.293 |
-0.905 |
CH2ClCH2OH |
2-Chloroethanol |
5.985 |
6.880 |
-0.895 |
CH3CH2SH |
ethanethiol |
6.486 |
7.380 |
-0.894 |
CF3Cl |
Methane, chlorotrifluoro- |
3.757 |
4.650 |
-0.893 |
C2H5Br |
Ethyl bromide |
6.392 |
7.280 |
-0.888 |
H2S |
Hydrogen sulfide |
2.747 |
3.631 |
-0.883 |
C4H5N |
Pyrrole |
7.076 |
7.940 |
-0.863 |
AsH3 |
Arsine |
4.610 |
5.468 |
-0.858 |
C4H4O |
Furan |
6.373 |
7.230 |
-0.857 |
OCS |
Carbonyl sulfide |
4.238 |
5.090 |
-0.852 |
CH2CHCHO |
Acrolein |
5.530 |
6.379 |
-0.849 |
CHCCH2CH3 |
1-Butyne |
6.562 |
7.410 |
-0.848 |
C5H8O |
Cyclopentanone |
8.427 |
9.250 |
-0.822 |
C6H12 |
hex-1-ene |
10.829 |
11.650 |
-0.821 |
NH2CH2CH2CH3 |
1-Propanamine |
6.880 |
7.700 |
-0.820 |
C10H22 |
Decane |
18.288 |
19.100 |
-0.812 |
CH3Cl |
Methyl chloride |
3.605 |
4.416 |
-0.811 |
CH3CCH |
propyne |
4.740 |
5.550 |
-0.810 |
C5H10O |
3-Pentanone |
9.162 |
9.930 |
-0.768 |
HCl |
Hydrogen chloride |
1.754 |
2.515 |
-0.760 |
CH2CO |
Ketene |
3.642 |
4.400 |
-0.757 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.222 |
7.969 |
-0.748 |
C6H6 |
Benzene |
9.221 |
9.959 |
-0.739 |
CH3CH2COOH |
Propanoic Acid |
6.225 |
6.960 |
-0.735 |
Si2H6 |
disilane |
8.678 |
9.410 |
-0.732 |
SF6 |
Sulfur Hexafluoride |
3.760 |
4.490 |
-0.730 |
C4H10O |
Methyl propyl ether |
8.141 |
8.860 |
-0.719 |
C3H4N2 |
1H-Imidazole |
6.378 |
7.090 |
-0.712 |
N2H4 |
Hydrazine |
2.757 |
3.460 |
-0.703 |
CH2CHCHO |
Acrolein |
5.681 |
6.379 |
-0.698 |
NO2 |
Nitrogen dioxide |
2.221 |
2.910 |
-0.689 |
SO2 |
Sulfur dioxide |
3.205 |
3.882 |
-0.678 |
C2N2 |
Cyanogen |
4.347 |
5.015 |
-0.667 |
CF3CHF2 |
pentafluoroethane |
3.958 |
4.623 |
-0.666 |
NF3 |
Nitrogen trifluoride |
2.144 |
2.810 |
-0.665 |
C2H2 |
Acetylene |
2.831 |
3.487 |
-0.656 |
C2H4 |
Ethylene |
3.532 |
4.188 |
-0.656 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.395 |
8.049 |
-0.654 |
GeF4 |
Germanium tetrafluoride |
3.400 |
4.050 |
-0.650 |
CH3NO2 |
Methane, nitro- |
4.170 |
4.800 |
-0.630 |
C3H6 |
Cyclopropane |
5.028 |
5.640 |
-0.612 |
CH2CHCH2CH3 |
1-Butene |
7.221 |
7.830 |
-0.609 |
CH3CH2CHO |
Propanal |
5.741 |
6.350 |
-0.609 |
C2H4O |
Ethylene oxide |
3.829 |
4.431 |
-0.602 |
CH3CH2OH |
Ethanol |
4.514 |
5.112 |
-0.599 |
CH2CHCH3 |
Propene |
5.397 |
5.990 |
-0.593 |
CH3OCH3 |
Dimethyl ether |
4.574 |
5.160 |
-0.586 |
C2H5CN |
ethyl cyanide |
5.655 |
6.240 |
-0.585 |
N2O |
Nitrous oxide |
2.415 |
2.998 |
-0.583 |
SO3 |
Sulfur trioxide |
3.717 |
4.297 |
-0.581 |
CH3SH |
Methanethiol |
4.606 |
5.186 |
-0.580 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.159 |
13.729 |
-0.571 |
C4H10O |
1-Butanol |
8.008 |
8.570 |
-0.561 |
CH2F2 |
Methane, difluoro- |
2.205 |
2.761 |
-0.556 |
CHF3 |
Methane, trifluoro- |
2.252 |
2.801 |
-0.548 |
CH3CH2CH2CH3 |
Butane |
7.481 |
8.020 |
-0.539 |
HCOOC2H5 |
Ethyl formate |
6.350 |
6.880 |
-0.530 |
CH3COCH3 |
Acetone |
5.755 |
6.270 |
-0.515 |
C4H8O2 |
Ethyl acetate |
8.105 |
8.620 |
-0.515 |
H2CO |
Formaldehyde |
2.265 |
2.770 |
-0.504 |
NH3 |
Ammonia |
1.614 |
2.103 |
-0.488 |
HCOOH |
Formic acid |
2.837 |
3.319 |
-0.482 |
SiH4 |
Silane |
4.303 |
4.777 |
-0.475 |
C3H6O3 |
1,3,5-Trioxane |
6.545 |
7.020 |
-0.475 |
CH3OH |
Methyl alcohol |
2.742 |
3.210 |
-0.468 |
HCN |
Hydrogen cyanide |
2.132 |
2.593 |
-0.461 |
H2O |
Water |
1.042 |
1.501 |
-0.459 |
O2 |
Oxygen diatomic |
1.117 |
1.562 |
-0.445 |
C3H7OH |
1-Propanol |
6.231 |
6.670 |
-0.439 |
HCOOH |
Formic acid |
2.890 |
3.319 |
-0.430 |
C4H2 |
Diacetylene |
6.386 |
6.811 |
-0.425 |
PF5 |
Phosphorus pentafluoride |
3.228 |
3.650 |
-0.421 |
CH3NH2 |
methyl amine |
3.337 |
3.754 |
-0.416 |
NO |
Nitric oxide |
1.283 |
1.698 |
-0.415 |
B2H6 |
Diborane |
4.710 |
5.115 |
-0.405 |
CH2CCH2 |
allene |
5.289 |
5.690 |
-0.401 |
CH3CN |
Acetonitrile |
3.910 |
4.280 |
-0.369 |
F2 |
Fluorine diatomic |
0.802 |
1.160 |
-0.358 |
PH3 |
Phosphine |
3.884 |
4.237 |
-0.353 |
CH3F |
Methyl fluoride |
2.192 |
2.540 |
-0.348 |
CO2 |
Carbon dioxide |
2.172 |
2.507 |
-0.335 |
C3F6 |
hexafluoropropene |
5.538 |
5.838 |
-0.300 |
N2 |
Nitrogen diatomic |
1.429 |
1.710 |
-0.281 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.267 |
CO |
Carbon monoxide |
1.689 |
1.953 |
-0.265 |
C2H6 |
Ethane |
3.972 |
4.226 |
-0.254 |
Ne |
Neon atom |
0.154 |
0.381 |
-0.227 |
CH4 |
Methane |
2.226 |
2.448 |
-0.222 |
CH3CHO |
Acetaldehyde |
4.067 |
4.278 |
-0.211 |
H2 |
Hydrogen diatomic |
0.587 |
0.787 |
-0.201 |
C3H8 |
Propane |
5.723 |
5.921 |
-0.198 |
H2+ |
Hydrogen cation |
0.299 |
0.469 |
-0.170 |
GeH4 |
Germane |
4.706 |
4.770 |
-0.064 |
C10H8 |
Azulene |
17.919 |
15.520 |
2.399 |
CaO |
Calcium monoxide |
9.572 |
2.841 |
6.731 |