species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.048 |
|
|
ClF3 |
Chlorine trifluoride |
3.223 |
7.483 |
-4.261 |
ClF3 |
Chlorine trifluoride |
3.783 |
7.483 |
-3.700 |
SiH3Cl |
chlorosilane |
5.676 |
9.113 |
-3.438 |
C60 |
Buckminsterfullerene |
75.920 |
79.000 |
-3.080 |
PBr3 |
Phosphorus tribromide |
12.195 |
14.380 |
-2.185 |
C16H10 |
Pyrene |
27.645 |
29.720 |
-2.074 |
CSe2 |
Carbon diselenide |
9.357 |
11.269 |
-1.912 |
AsCl3 |
Arsenous trichloride |
9.559 |
11.370 |
-1.811 |
CH2CHCHCH2 |
1,3-Butadiene |
7.082 |
8.881 |
-1.799 |
CS2 |
Carbon disulfide |
6.969 |
8.749 |
-1.780 |
BCl3 |
Borane, trichloro- |
7.076 |
8.700 |
-1.624 |
Cl2CS |
Thiophosgene |
7.973 |
9.573 |
-1.600 |
CH2Br2 |
dibromomethane |
7.128 |
8.680 |
-1.552 |
BeH2 |
beryllium dihydride |
2.798 |
4.340 |
-1.542 |
CH2Cl2 |
Methylene chloride |
5.213 |
6.659 |
-1.446 |
HCCCl |
Chloroacetylene |
4.660 |
6.070 |
-1.410 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.238 |
15.610 |
-1.371 |
CCl4 |
Carbon tetrachloride |
8.637 |
10.002 |
-1.366 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.062 |
8.401 |
-1.339 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.631 |
17.886 |
-1.255 |
Cl2 |
Chlorine diatomic |
3.363 |
4.610 |
-1.247 |
CHCl3 |
Chloroform |
6.910 |
8.129 |
-1.220 |
Br2 |
Bromine diatomic |
5.232 |
6.431 |
-1.199 |
BrCN |
Cyanogen bromide |
4.624 |
5.824 |
-1.199 |
C2H6O2S |
Dimethyl sulfone |
7.252 |
8.401 |
-1.148 |
H2Se |
Hydrogen selenide |
3.623 |
4.770 |
-1.147 |
BBr3 |
Boron tribromide |
10.206 |
11.351 |
-1.145 |
C2H4S |
Thiirane |
5.768 |
6.910 |
-1.142 |
C6H5CHO |
benzaldehyde |
11.689 |
12.800 |
-1.111 |
CH3Br |
methyl bromide |
4.503 |
5.610 |
-1.107 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.426 |
6.499 |
-1.073 |
C10H8 |
naphthalene |
16.357 |
17.400 |
-1.043 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.460 |
6.499 |
-1.039 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.963 |
8.000 |
-1.037 |
HBr |
hydrogen bromide |
2.583 |
3.616 |
-1.033 |
CF2Cl2 |
difluorodichloromethane |
5.342 |
6.370 |
-1.029 |
CH3SCH3 |
Dimethyl sulfide |
6.533 |
7.550 |
-1.017 |
CF3Br |
Bromotrifluoromethane |
4.654 |
5.650 |
-0.996 |
O3 |
Ozone |
2.089 |
3.079 |
-0.990 |
As4 |
Arsenic tetramer |
16.313 |
17.293 |
-0.980 |
SeF6 |
Selenium hexafluoride |
4.366 |
5.320 |
-0.954 |
P |
Phosphorus atom |
2.676 |
3.630 |
-0.954 |
OCS |
Carbonyl sulfide |
4.180 |
5.090 |
-0.911 |
CH3CH2SH |
ethanethiol |
6.470 |
7.380 |
-0.909 |
CF3Cl |
Methane, chlorotrifluoro- |
3.757 |
4.650 |
-0.894 |
C6H15N |
triethylamine |
12.490 |
13.380 |
-0.889 |
CH3CH2CH2CN |
Butanenitrile |
7.516 |
8.400 |
-0.884 |
CH2ClCH2OH |
2-Chloroethanol |
6.007 |
6.880 |
-0.873 |
H2S |
Hydrogen sulfide |
2.775 |
3.631 |
-0.856 |
CH3CH2SH |
ethanethiol |
6.529 |
7.380 |
-0.851 |
C4H5N |
Pyrrole |
7.094 |
7.940 |
-0.846 |
C2H5Br |
Ethyl bromide |
6.438 |
7.280 |
-0.842 |
C4H4O |
Furan |
6.394 |
7.230 |
-0.836 |
CH2CHCHO |
Acrolein |
5.567 |
6.379 |
-0.812 |
CH3Cl |
Methyl chloride |
3.617 |
4.416 |
-0.799 |
C5H8O |
Cyclopentanone |
8.454 |
9.250 |
-0.796 |
CH2CO |
Ketene |
3.614 |
4.400 |
-0.786 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.190 |
7.969 |
-0.779 |
AsH3 |
Arsine |
4.701 |
5.468 |
-0.767 |
NH2CH2CH2CH3 |
1-Propanamine |
6.935 |
7.700 |
-0.764 |
CHCCH2CH3 |
1-Butyne |
6.647 |
7.410 |
-0.763 |
SF6 |
Sulfur Hexafluoride |
3.736 |
4.490 |
-0.754 |
C9H20 |
Nonane |
16.617 |
17.370 |
-0.753 |
SO2 |
Sulfur dioxide |
3.137 |
3.882 |
-0.746 |
HCl |
Hydrogen chloride |
1.769 |
2.515 |
-0.745 |
CH3CCH |
propyne |
4.814 |
5.550 |
-0.736 |
CH3CH2COOH |
Propanoic Acid |
6.235 |
6.960 |
-0.726 |
NO2 |
Nitrogen dioxide |
2.191 |
2.910 |
-0.720 |
C6H6 |
Benzene |
9.250 |
9.959 |
-0.709 |
C3H4N2 |
1H-Imidazole |
6.383 |
7.090 |
-0.707 |
NF3 |
Nitrogen trifluoride |
2.105 |
2.810 |
-0.704 |
C5H10O |
3-Pentanone |
9.227 |
9.930 |
-0.703 |
N2H4 |
Hydrazine |
2.758 |
3.460 |
-0.702 |
C6H12 |
hex-1-ene |
10.952 |
11.650 |
-0.698 |
SO3 |
Sulfur trioxide |
3.611 |
4.297 |
-0.686 |
F2SO |
Thionyl Fluoride |
3.260 |
3.927 |
-0.667 |
GeF4 |
Germanium tetrafluoride |
3.387 |
4.050 |
-0.663 |
CF3CHF2 |
pentafluoroethane |
3.961 |
4.623 |
-0.662 |
CH2CHCHO |
Acrolein |
5.723 |
6.379 |
-0.656 |
CH3NO2 |
Methane, nitro- |
4.145 |
4.800 |
-0.655 |
C4H10O |
Methyl propyl ether |
8.210 |
8.860 |
-0.650 |
C2N2 |
Cyanogen |
4.368 |
5.015 |
-0.647 |
C10H22 |
Decane |
18.460 |
19.100 |
-0.639 |
N2O |
Nitrous oxide |
2.366 |
2.998 |
-0.632 |
C2H2 |
Acetylene |
2.863 |
3.487 |
-0.624 |
C2H4 |
Ethylene |
3.574 |
4.188 |
-0.614 |
CHONH2 |
formamide |
3.476 |
4.080 |
-0.603 |
CHONH2 |
formamide |
3.477 |
4.080 |
-0.603 |
C3H7ONO |
Propyl nitrite |
7.901 |
8.500 |
-0.598 |
C2H4O |
Ethylene oxide |
3.838 |
4.431 |
-0.593 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.457 |
8.049 |
-0.593 |
C3H6 |
Cyclopropane |
5.053 |
5.640 |
-0.587 |
CH3CH2CHO |
Propanal |
5.781 |
6.350 |
-0.569 |
CH3CH2OH |
Ethanol |
4.549 |
5.112 |
-0.564 |
CH3SH |
Methanethiol |
4.630 |
5.186 |
-0.556 |
CH3OCH3 |
Dimethyl ether |
4.614 |
5.160 |
-0.546 |
CHF3 |
Methane, trifluoro- |
2.259 |
2.801 |
-0.542 |
CH2F2 |
Methane, difluoro- |
2.223 |
2.761 |
-0.537 |
C2H5CN |
ethyl cyanide |
5.703 |
6.240 |
-0.537 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.202 |
13.729 |
-0.528 |
CH2CHCH2CH3 |
1-Butene |
7.304 |
7.830 |
-0.527 |
CH2CHCH3 |
Propene |
5.468 |
5.990 |
-0.522 |
HCOOC2H5 |
Ethyl formate |
6.359 |
6.880 |
-0.522 |
O2 |
Oxygen diatomic |
1.051 |
1.562 |
-0.511 |
HCOOH |
Formic acid |
2.819 |
3.319 |
-0.500 |
C4H10O |
1-Butanol |
8.073 |
8.570 |
-0.496 |
H2CO |
Formaldehyde |
2.275 |
2.770 |
-0.494 |
Si2H6 |
disilane |
8.916 |
9.410 |
-0.493 |
C4H8O2 |
Ethyl acetate |
8.130 |
8.620 |
-0.490 |
CH3COCH3 |
Acetone |
5.786 |
6.270 |
-0.484 |
NH3 |
Ammonia |
1.622 |
2.103 |
-0.481 |
C3H7OC3H7 |
di-n-propyl ether |
11.743 |
12.219 |
-0.476 |
CH3CH2CH2CH3 |
Butane |
7.550 |
8.020 |
-0.470 |
H2O |
Water |
1.041 |
1.501 |
-0.460 |
C3H6O3 |
1,3,5-Trioxane |
6.567 |
7.020 |
-0.452 |
HCN |
Hydrogen cyanide |
2.142 |
2.593 |
-0.451 |
HCOOH |
Formic acid |
2.869 |
3.319 |
-0.450 |
CH3OH |
Methyl alcohol |
2.763 |
3.210 |
-0.447 |
O2 |
Oxygen diatomic |
1.127 |
1.562 |
-0.435 |
NO |
Nitric oxide |
1.281 |
1.698 |
-0.417 |
PF5 |
Phosphorus pentafluoride |
3.233 |
3.650 |
-0.417 |
BF3 |
Borane, trifluoro- |
2.005 |
2.420 |
-0.415 |
CH3NH2 |
methyl amine |
3.363 |
3.754 |
-0.390 |
C3H7OH |
1-Propanol |
6.282 |
6.670 |
-0.388 |
CO2 |
Carbon dioxide |
2.121 |
2.507 |
-0.387 |
F2 |
Fluorine diatomic |
0.793 |
1.160 |
-0.367 |
C3H7OC3H7 |
di-n-propyl ether |
11.861 |
12.219 |
-0.359 |
CH2CCH2 |
allene |
5.343 |
5.690 |
-0.347 |
CH3CN |
Acetonitrile |
3.947 |
4.280 |
-0.332 |
SiH4 |
Silane |
4.446 |
4.777 |
-0.332 |
C4H2 |
Diacetylene |
6.485 |
6.811 |
-0.326 |
CH3F |
Methyl fluoride |
2.215 |
2.540 |
-0.325 |
C3F6 |
hexafluoropropene |
5.541 |
5.838 |
-0.298 |
B2H6 |
Diborane |
4.823 |
5.115 |
-0.293 |
PH3 |
Phosphine |
3.947 |
4.237 |
-0.290 |
N2 |
Nitrogen diatomic |
1.434 |
1.710 |
-0.276 |
CO |
Carbon monoxide |
1.679 |
1.953 |
-0.274 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.267 |
C2H6 |
Ethane |
3.968 |
4.226 |
-0.258 |
C2H6 |
Ethane |
4.009 |
4.226 |
-0.218 |
CH4 |
Methane |
2.252 |
2.448 |
-0.196 |
CH3CHO |
Acetaldehyde |
4.090 |
4.278 |
-0.188 |
H2 |
Hydrogen diatomic |
0.601 |
0.787 |
-0.186 |
C3H8 |
Propane |
5.778 |
5.921 |
-0.144 |
H2+ |
Hydrogen cation |
0.403 |
0.469 |
-0.066 |
C24H12 |
Coronene |
42.529 |
42.499 |
0.030 |
GeH4 |
Germane |
4.846 |
4.770 |
0.076 |
N2 |
Nitrogen diatomic |
2.275 |
1.710 |
0.565 |
C10H8 |
Azulene |
17.878 |
15.520 |
2.358 |
CaO |
Calcium monoxide |
6.533 |
2.841 |
3.692 |