species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.303 |
|
|
N2 |
Nitrogen diatomic |
-3.892 |
1.710 |
-5.602 |
ClF3 |
Chlorine trifluoride |
2.940 |
7.483 |
-4.544 |
SiH3Cl |
chlorosilane |
4.666 |
9.113 |
-4.448 |
ClF3 |
Chlorine trifluoride |
3.173 |
7.483 |
-4.310 |
C16H10 |
Pyrene |
25.725 |
29.720 |
-3.995 |
PBr3 |
Phosphorus tribromide |
10.410 |
14.380 |
-3.970 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.586 |
17.886 |
-3.300 |
CH2Br2 |
dibromomethane |
5.831 |
8.680 |
-2.849 |
CCl4 |
Carbon tetrachloride |
7.240 |
10.002 |
-2.763 |
AsCl3 |
Arsenous trichloride |
8.622 |
11.370 |
-2.748 |
CCl3CHO |
trichloroacetaldehyde |
7.755 |
10.500 |
-2.745 |
GeCl4 |
Germanium Tetrachloride |
9.785 |
12.490 |
-2.706 |
Cl2CS |
Thiophosgene |
6.883 |
9.573 |
-2.690 |
BBr3 |
Boron tribromide |
8.749 |
11.351 |
-2.602 |
BCl3 |
Borane, trichloro- |
6.202 |
8.700 |
-2.498 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.212 |
15.610 |
-2.397 |
CHCl3 |
Chloroform |
5.745 |
8.129 |
-2.384 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.029 |
8.401 |
-2.372 |
CH2Cl2 |
Methylene chloride |
4.300 |
6.659 |
-2.359 |
HCCCl |
Chloroacetylene |
3.775 |
6.070 |
-2.294 |
CH3CHBrCH3 |
i-propyl bromide |
7.346 |
9.600 |
-2.254 |
C10H8 |
naphthalene |
15.190 |
17.400 |
-2.209 |
CS2 |
Carbon disulfide |
6.546 |
8.749 |
-2.203 |
NO2 |
Nitrogen dioxide |
0.745 |
2.910 |
-2.166 |
CSe2 |
Carbon diselenide |
9.109 |
11.269 |
-2.160 |
C10H22 |
Decane |
16.940 |
19.100 |
-2.160 |
C9H20 |
Nonane |
15.245 |
17.370 |
-2.125 |
Cl2 |
Chlorine diatomic |
2.560 |
4.610 |
-2.050 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.983 |
8.000 |
-2.018 |
CF2Cl2 |
difluorodichloromethane |
4.381 |
6.370 |
-1.990 |
P |
Phosphorus atom |
1.661 |
3.630 |
-1.969 |
C6H15N |
triethylamine |
11.418 |
13.380 |
-1.962 |
BrCN |
Cyanogen bromide |
3.868 |
5.824 |
-1.955 |
CH3Br |
methyl bromide |
3.701 |
5.610 |
-1.909 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.832 |
13.729 |
-1.897 |
BeH2 |
beryllium dihydride |
2.461 |
4.340 |
-1.879 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.695 |
6.499 |
-1.804 |
CH3CH2CH2Br |
n-propyl bromide |
7.279 |
9.070 |
-1.791 |
CH3SCH3 |
Dimethyl sulfide |
5.761 |
7.550 |
-1.789 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.718 |
6.499 |
-1.781 |
C6H12 |
hex-1-ene |
9.909 |
11.650 |
-1.741 |
C2H5Br |
Ethyl bromide |
5.543 |
7.280 |
-1.737 |
C2H4S |
Thiirane |
5.173 |
6.910 |
-1.737 |
C2H6O2S |
Dimethyl sulfone |
6.669 |
8.401 |
-1.732 |
C6H5F |
Fluorobenzene |
8.513 |
10.200 |
-1.687 |
O3 |
Ozone |
1.401 |
3.079 |
-1.678 |
CH2ClCH2OH |
2-Chloroethanol |
5.212 |
6.880 |
-1.669 |
H2Se |
Hydrogen selenide |
3.129 |
4.770 |
-1.641 |
Si2H6 |
disilane |
7.774 |
9.410 |
-1.635 |
CH3CH2SH |
ethanethiol |
5.748 |
7.380 |
-1.632 |
CF3Cl |
Methane, chlorotrifluoro- |
3.045 |
4.650 |
-1.605 |
CH3CH2CH2CN |
Butanenitrile |
6.801 |
8.400 |
-1.599 |
CHCCH2CH3 |
1-Butyne |
5.838 |
7.410 |
-1.572 |
CH3CH2SH |
ethanethiol |
5.836 |
7.380 |
-1.543 |
C4H5N |
Pyrrole |
6.397 |
7.940 |
-1.542 |
C5H10O |
3-Pentanone |
8.395 |
9.930 |
-1.535 |
C4H4O |
Furan |
5.727 |
7.230 |
-1.503 |
C4H10O |
Methyl propyl ether |
7.375 |
8.860 |
-1.485 |
Cl |
Chlorine atom |
0.703 |
2.180 |
-1.477 |
As4 |
Arsenic tetramer |
15.822 |
17.293 |
-1.471 |
CH2CHCHO |
Acrolein |
4.921 |
6.379 |
-1.459 |
NH2CH2CH2CH3 |
1-Propanamine |
6.252 |
7.700 |
-1.447 |
C3H7OC3H7 |
di-n-propyl ether |
10.776 |
12.219 |
-1.443 |
CH3CCH |
propyne |
4.108 |
5.550 |
-1.442 |
H2S |
Hydrogen sulfide |
2.190 |
3.631 |
-1.440 |
C6H6 |
Benzene |
8.521 |
9.959 |
-1.438 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.538 |
7.969 |
-1.431 |
CH3Cl |
Methyl chloride |
2.985 |
4.416 |
-1.431 |
C4H2 |
Diacetylene |
5.396 |
6.811 |
-1.415 |
C4H2 |
Diacetylene |
5.400 |
6.811 |
-1.410 |
C5H8O |
Cyclopentanone |
7.869 |
9.250 |
-1.381 |
C3H4N2 |
1H-Imidazole |
5.742 |
7.090 |
-1.348 |
CH3CH2COOH |
Propanoic Acid |
5.620 |
6.960 |
-1.340 |
CH2CHCHO |
Acrolein |
5.048 |
6.379 |
-1.331 |
SF6 |
Sulfur Hexafluoride |
3.167 |
4.490 |
-1.323 |
C2F6 |
hexafluoroethane |
3.345 |
4.668 |
-1.322 |
OCS |
Carbonyl sulfide |
3.779 |
5.090 |
-1.311 |
C5H10 |
Cyclopentane |
7.877 |
9.170 |
-1.292 |
CF3CHF2 |
pentafluoroethane |
3.331 |
4.623 |
-1.292 |
C10H16 |
adamantane |
14.644 |
15.930 |
-1.286 |
CH2CHCH2CH3 |
1-Butene |
6.547 |
7.830 |
-1.283 |
C4H10O |
1-Butanol |
7.296 |
8.570 |
-1.273 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.777 |
8.049 |
-1.272 |
HCl |
Hydrogen chloride |
1.246 |
2.515 |
-1.268 |
C4H8O2 |
Ethyl acetate |
7.363 |
8.620 |
-1.257 |
SeF6 |
Selenium hexafluoride |
4.069 |
5.320 |
-1.251 |
C3H7ONO |
Propyl nitrite |
7.251 |
8.500 |
-1.249 |
AsH3 |
Arsine |
4.256 |
5.468 |
-1.212 |
CH3SH |
Methanethiol |
3.979 |
5.186 |
-1.208 |
C2N2 |
Cyanogen |
3.833 |
5.015 |
-1.181 |
C3H6O3 |
1,3,5-Trioxane |
5.845 |
7.020 |
-1.174 |
N2H4 |
Hydrazine |
2.289 |
3.460 |
-1.171 |
C2H2 |
Acetylene |
2.319 |
3.487 |
-1.167 |
SiH4 |
Silane |
3.611 |
4.777 |
-1.166 |
Ar |
Argon atom |
0.505 |
1.664 |
-1.159 |
CH2CHCH3 |
Propene |
4.838 |
5.990 |
-1.152 |
HCOOC2H5 |
Ethyl formate |
5.734 |
6.880 |
-1.146 |
CH3CH2CH2CH3 |
Butane |
6.881 |
8.020 |
-1.139 |
CH3CH2CHO |
Propanal |
5.212 |
6.350 |
-1.138 |
CH3OCH3 |
Dimethyl ether |
4.026 |
5.160 |
-1.134 |
CH2CO |
Ketene |
3.280 |
4.400 |
-1.120 |
C2H5CN |
ethyl cyanide |
5.124 |
6.240 |
-1.116 |
CH3CH(CH3)CH3 |
Isobutane |
6.895 |
8.009 |
-1.114 |
C3F6 |
hexafluoropropene |
4.745 |
5.838 |
-1.093 |
C2H4 |
Ethylene |
3.098 |
4.188 |
-1.089 |
CH3CH2OH |
Ethanol |
4.027 |
5.112 |
-1.086 |
GeF4 |
Germanium tetrafluoride |
2.983 |
4.050 |
-1.067 |
NF3 |
Nitrogen trifluoride |
1.749 |
2.810 |
-1.060 |
CH3COCH3 |
Acetone |
5.242 |
6.270 |
-1.028 |
C3H7OH |
1-Propanol |
5.644 |
6.670 |
-1.026 |
CH3NO2 |
Methane, nitro- |
3.777 |
4.800 |
-1.023 |
CH2CCH2 |
allene |
4.676 |
5.690 |
-1.014 |
CHONH2 |
formamide |
3.073 |
4.080 |
-1.006 |
C3H6 |
Cyclopropane |
4.638 |
5.640 |
-1.002 |
PF5 |
Phosphorus pentafluoride |
2.650 |
3.650 |
-1.000 |
CHONH2 |
formamide |
3.083 |
4.080 |
-0.997 |
C2H4O |
Ethylene oxide |
3.462 |
4.431 |
-0.969 |
SO2 |
Sulfur dioxide |
2.931 |
3.882 |
-0.952 |
F2SO |
Thionyl Fluoride |
2.976 |
3.927 |
-0.951 |
CHF3 |
Methane, trifluoro- |
1.855 |
2.801 |
-0.946 |
CH2F2 |
Methane, difluoro- |
1.844 |
2.761 |
-0.916 |
PH3 |
Phosphine |
3.335 |
4.237 |
-0.902 |
CH3OH |
Methyl alcohol |
2.347 |
3.210 |
-0.863 |
HCOOH |
Formic acid |
2.465 |
3.319 |
-0.854 |
CH3NH2 |
methyl amine |
2.905 |
3.754 |
-0.849 |
SO3 |
Sulfur trioxide |
3.463 |
4.297 |
-0.835 |
HCOOH |
Formic acid |
2.499 |
3.319 |
-0.820 |
NH3 |
Ammonia |
1.285 |
2.103 |
-0.818 |
H2CO |
Formaldehyde |
1.952 |
2.770 |
-0.817 |
O2 |
Oxygen diatomic |
0.755 |
1.562 |
-0.807 |
O2 |
Oxygen diatomic |
0.758 |
1.562 |
-0.804 |
CH3CN |
Acetonitrile |
3.478 |
4.280 |
-0.801 |
N2O |
Nitrous oxide |
2.212 |
2.998 |
-0.786 |
NO |
Nitric oxide |
0.916 |
1.698 |
-0.782 |
HCN |
Hydrogen cyanide |
1.820 |
2.593 |
-0.774 |
H2O |
Water |
0.764 |
1.501 |
-0.737 |
C3H8 |
Propane |
5.234 |
5.921 |
-0.687 |
CH3F |
Methyl fluoride |
1.867 |
2.540 |
-0.673 |
C2H6 |
Ethane |
3.578 |
4.226 |
-0.648 |
CH3CHO |
Acetaldehyde |
3.654 |
4.278 |
-0.624 |
B2H6 |
Diborane |
4.504 |
5.115 |
-0.611 |
CO |
Carbon monoxide |
1.368 |
1.953 |
-0.585 |
F2 |
Fluorine diatomic |
0.592 |
1.160 |
-0.568 |
CO2 |
Carbon dioxide |
1.960 |
2.507 |
-0.548 |
CH4 |
Methane |
1.917 |
2.448 |
-0.531 |
N2 |
Nitrogen diatomic |
1.256 |
1.710 |
-0.454 |
HF |
Hydrogen fluoride |
0.353 |
0.800 |
-0.447 |
CO |
Carbon monoxide |
1.523 |
1.953 |
-0.430 |
GeH4 |
Germane |
4.372 |
4.770 |
-0.398 |
Ne |
Neon atom |
0.081 |
0.381 |
-0.300 |
Be |
Beryllium atom |
5.975 |
5.600 |
0.375 |
Li |
Lithium atom |
24.942 |
24.330 |
0.612 |
C10H8 |
Azulene |
16.933 |
15.520 |
1.413 |
Na |
Sodium atom |
26.701 |
24.110 |
2.591 |