species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.065 |
|
|
SiH3Cl |
chlorosilane |
5.004 |
9.113 |
-4.109 |
ClF3 |
Chlorine trifluoride |
3.711 |
7.483 |
-3.772 |
ClF3 |
Chlorine trifluoride |
4.379 |
7.483 |
-3.104 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.723 |
17.886 |
-2.163 |
PBr3 |
Phosphorus tribromide |
12.299 |
14.380 |
-2.081 |
CSe2 |
Carbon diselenide |
9.225 |
11.269 |
-2.045 |
BCl3 |
Borane, trichloro- |
6.767 |
8.700 |
-1.933 |
AsCl3 |
Arsenous trichloride |
9.460 |
11.370 |
-1.910 |
CS2 |
Carbon disulfide |
6.854 |
8.749 |
-1.895 |
BeH2 |
beryllium dihydride |
2.490 |
4.340 |
-1.850 |
HCCCl |
Chloroacetylene |
4.441 |
6.070 |
-1.629 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.014 |
15.610 |
-1.596 |
CH2Cl2 |
Methylene chloride |
5.067 |
6.659 |
-1.592 |
Cl2CS |
Thiophosgene |
8.020 |
9.573 |
-1.553 |
Cl2 |
Chlorine diatomic |
3.094 |
4.610 |
-1.516 |
CH2CHCHCH2 |
1,3-Butadiene |
7.380 |
8.881 |
-1.501 |
P |
Phosphorus atom |
2.164 |
3.630 |
-1.466 |
CH2Br2 |
dibromomethane |
7.254 |
8.680 |
-1.426 |
Si2H6 |
disilane |
8.075 |
9.410 |
-1.335 |
C9H20 |
Nonane |
16.043 |
17.370 |
-1.327 |
H2Se |
Hydrogen selenide |
3.474 |
4.770 |
-1.296 |
C10H22 |
Decane |
17.822 |
19.100 |
-1.277 |
CCl4 |
Carbon tetrachloride |
8.729 |
10.002 |
-1.274 |
AsH3 |
Arsine |
4.204 |
5.468 |
-1.264 |
As4 |
Arsenic tetramer |
16.075 |
17.293 |
-1.219 |
CHCl3 |
Chloroform |
6.912 |
8.129 |
-1.217 |
CH3Br |
methyl bromide |
4.432 |
5.610 |
-1.178 |
Br2 |
Bromine diatomic |
5.254 |
6.431 |
-1.177 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.826 |
8.000 |
-1.175 |
CH3SCH3 |
Dimethyl sulfide |
6.376 |
7.550 |
-1.174 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.235 |
8.401 |
-1.166 |
C2H4S |
Thiirane |
5.745 |
6.910 |
-1.165 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.338 |
6.499 |
-1.162 |
BBr3 |
Boron tribromide |
10.215 |
11.351 |
-1.136 |
BrCN |
Cyanogen bromide |
4.699 |
5.824 |
-1.124 |
C16H10 |
Pyrene |
28.601 |
29.720 |
-1.118 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.389 |
6.499 |
-1.111 |
HBr |
hydrogen bromide |
2.526 |
3.616 |
-1.090 |
SiH4 |
Silane |
3.707 |
4.777 |
-1.070 |
C6H15N |
triethylamine |
12.316 |
13.380 |
-1.063 |
H2S |
Hydrogen sulfide |
2.578 |
3.631 |
-1.053 |
CH3Cl |
Methyl chloride |
3.370 |
4.416 |
-1.046 |
CH3CH2SH |
ethanethiol |
6.337 |
7.380 |
-1.042 |
CH2ClCH2OH |
2-Chloroethanol |
5.886 |
6.880 |
-0.995 |
CH3CH2CH2CN |
Butanenitrile |
7.423 |
8.400 |
-0.977 |
HCl |
Hydrogen chloride |
1.541 |
2.515 |
-0.974 |
C2H6O2S |
Dimethyl sulfone |
7.447 |
8.401 |
-0.953 |
C4H10O |
Methyl propyl ether |
7.911 |
8.860 |
-0.949 |
CH3CH2SH |
ethanethiol |
6.432 |
7.380 |
-0.948 |
OCS |
Carbonyl sulfide |
4.159 |
5.090 |
-0.931 |
CF2Cl2 |
difluorodichloromethane |
5.492 |
6.370 |
-0.878 |
NH2CH2CH2CH3 |
1-Propanamine |
6.825 |
7.700 |
-0.875 |
C5H10O |
3-Pentanone |
9.055 |
9.930 |
-0.875 |
C2H5Br |
Ethyl bromide |
6.422 |
7.280 |
-0.858 |
CHCCH2CH3 |
1-Butyne |
6.570 |
7.410 |
-0.840 |
CH3CCH |
propyne |
4.713 |
5.550 |
-0.837 |
C3H7OC3H7 |
di-n-propyl ether |
11.394 |
12.219 |
-0.825 |
PH3 |
Phosphine |
3.438 |
4.237 |
-0.799 |
C3H7OC3H7 |
di-n-propyl ether |
11.423 |
12.219 |
-0.796 |
CH3CH2CH2CH3 |
Butane |
7.230 |
8.020 |
-0.790 |
C5H8O |
Cyclopentanone |
8.482 |
9.250 |
-0.768 |
C6H12 |
hex-1-ene |
10.884 |
11.650 |
-0.767 |
C4H10O |
1-Butanol |
7.824 |
8.570 |
-0.745 |
CH3OCH3 |
Dimethyl ether |
4.429 |
5.160 |
-0.731 |
CH3CH2OH |
Ethanol |
4.398 |
5.112 |
-0.714 |
CH3SH |
Methanethiol |
4.473 |
5.186 |
-0.713 |
CH3CH2COOH |
Propanoic Acid |
6.252 |
6.960 |
-0.709 |
CF3Cl |
Methane, chlorotrifluoro- |
3.957 |
4.650 |
-0.693 |
C3H6 |
Cyclopropane |
4.950 |
5.640 |
-0.690 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.282 |
7.969 |
-0.687 |
CF3Br |
Bromotrifluoromethane |
4.964 |
5.650 |
-0.686 |
C2H2 |
Acetylene |
2.802 |
3.487 |
-0.684 |
CH2CO |
Ketene |
3.730 |
4.400 |
-0.669 |
CH2CHCHO |
Acrolein |
5.735 |
6.379 |
-0.645 |
N2H4 |
Hydrazine |
2.820 |
3.460 |
-0.641 |
C2H4O |
Ethylene oxide |
3.791 |
4.431 |
-0.640 |
C6H5CHO |
benzaldehyde |
12.160 |
12.800 |
-0.640 |
O3 |
Ozone |
2.443 |
3.079 |
-0.636 |
CH3CH2CHO |
Propanal |
5.723 |
6.350 |
-0.626 |
C2N2 |
Cyanogen |
4.394 |
5.015 |
-0.621 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.430 |
8.049 |
-0.620 |
C2H5CN |
ethyl cyanide |
5.644 |
6.240 |
-0.597 |
C4H8O2 |
Ethyl acetate |
8.027 |
8.620 |
-0.593 |
B2H6 |
Diborane |
4.533 |
5.115 |
-0.583 |
C2H4 |
Ethylene |
3.607 |
4.188 |
-0.580 |
C3H7OH |
1-Propanol |
6.107 |
6.670 |
-0.563 |
C2H6 |
Ethane |
3.668 |
4.226 |
-0.559 |
HCOOC2H5 |
Ethyl formate |
6.322 |
6.880 |
-0.558 |
CH3OH |
Methyl alcohol |
2.656 |
3.210 |
-0.554 |
C4H4O |
Furan |
6.698 |
7.230 |
-0.532 |
C3H7ONO |
Propyl nitrite |
7.972 |
8.500 |
-0.527 |
NH3 |
Ammonia |
1.575 |
2.103 |
-0.527 |
H2CO |
Formaldehyde |
2.244 |
2.770 |
-0.526 |
CH2CHCH2CH3 |
1-Butene |
7.317 |
7.830 |
-0.513 |
CH2CHCH3 |
Propene |
5.491 |
5.990 |
-0.499 |
C2H6 |
Ethane |
3.733 |
4.226 |
-0.494 |
CH3COCH3 |
Acetone |
5.777 |
6.270 |
-0.493 |
H2O |
Water |
1.010 |
1.501 |
-0.491 |
CH3NH2 |
methyl amine |
3.265 |
3.754 |
-0.489 |
HCN |
Hydrogen cyanide |
2.110 |
2.593 |
-0.483 |
CH2F2 |
Methane, difluoro- |
2.280 |
2.761 |
-0.481 |
N2O |
Nitrous oxide |
2.527 |
2.998 |
-0.471 |
SO2 |
Sulfur dioxide |
3.422 |
3.882 |
-0.460 |
NO2 |
Nitrogen dioxide |
2.452 |
2.910 |
-0.458 |
CH3NO2 |
Methane, nitro- |
4.349 |
4.800 |
-0.450 |
C4H2 |
Diacetylene |
6.363 |
6.811 |
-0.447 |
CHONH2 |
formamide |
3.637 |
4.080 |
-0.443 |
CHONH2 |
formamide |
3.637 |
4.080 |
-0.443 |
CH4 |
Methane |
2.013 |
2.448 |
-0.435 |
C3H8 |
Propane |
5.492 |
5.921 |
-0.429 |
CH2CHCHO |
Acrolein |
5.954 |
6.379 |
-0.425 |
C4H5N |
Pyrrole |
7.515 |
7.940 |
-0.425 |
GeH4 |
Germane |
4.357 |
4.770 |
-0.413 |
H2 |
Hydrogen diatomic |
0.376 |
0.787 |
-0.412 |
CH3F |
Methyl fluoride |
2.131 |
2.540 |
-0.409 |
C10H8 |
naphthalene |
16.997 |
17.400 |
-0.403 |
SeF6 |
Selenium hexafluoride |
4.924 |
5.320 |
-0.396 |
CH3CN |
Acetonitrile |
3.892 |
4.280 |
-0.388 |
SO3 |
Sulfur trioxide |
3.910 |
4.297 |
-0.388 |
HCOOH |
Formic acid |
2.946 |
3.319 |
-0.374 |
C3H4N2 |
1H-Imidazole |
6.717 |
7.090 |
-0.373 |
BF3 |
Borane, trifluoro- |
2.059 |
2.420 |
-0.360 |
CHF3 |
Methane, trifluoro- |
2.445 |
2.801 |
-0.356 |
O2 |
Oxygen diatomic |
1.218 |
1.562 |
-0.344 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.390 |
13.729 |
-0.339 |
GeF4 |
Germanium tetrafluoride |
3.711 |
4.050 |
-0.339 |
NF3 |
Nitrogen trifluoride |
2.471 |
2.810 |
-0.339 |
CO2 |
Carbon dioxide |
2.181 |
2.507 |
-0.327 |
CF3CHF2 |
pentafluoroethane |
4.304 |
4.623 |
-0.319 |
C3H6O3 |
1,3,5-Trioxane |
6.706 |
7.020 |
-0.314 |
C6H6 |
Benzene |
9.651 |
9.959 |
-0.309 |
HCOOH |
Formic acid |
3.015 |
3.319 |
-0.304 |
CH2CCH2 |
allene |
5.399 |
5.690 |
-0.291 |
NO |
Nitric oxide |
1.411 |
1.698 |
-0.287 |
F2SO |
Thionyl Fluoride |
3.645 |
3.927 |
-0.282 |
O2 |
Oxygen diatomic |
1.285 |
1.562 |
-0.277 |
SF6 |
Sulfur Hexafluoride |
4.232 |
4.490 |
-0.258 |
HF |
Hydrogen fluoride |
0.563 |
0.800 |
-0.237 |
CO |
Carbon monoxide |
1.738 |
1.953 |
-0.215 |
CH3CHO |
Acetaldehyde |
4.089 |
4.278 |
-0.190 |
N2 |
Nitrogen diatomic |
1.529 |
1.710 |
-0.181 |
F2 |
Fluorine diatomic |
0.988 |
1.160 |
-0.172 |
H2+ |
Hydrogen cation |
0.308 |
0.469 |
-0.161 |
PF5 |
Phosphorus pentafluoride |
3.571 |
3.650 |
-0.078 |
C3F6 |
hexafluoropropene |
5.974 |
5.838 |
0.136 |
C60 |
Buckminsterfullerene |
79.306 |
79.000 |
0.307 |
N2 |
Nitrogen diatomic |
2.576 |
1.710 |
0.866 |
C24H12 |
Coronene |
43.725 |
42.499 |
1.226 |
C10H8 |
Azulene |
18.701 |
15.520 |
3.181 |
K |
Potassium atom |
52.001 |
43.400 |
8.601 |
CaO |
Calcium monoxide |
12.730 |
2.841 |
9.889 |