species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.800 |
|
|
C60 |
Buckminsterfullerene |
67.422 |
79.000 |
-11.578 |
SiH3Cl |
chlorosilane |
4.497 |
9.113 |
-4.617 |
ClF3 |
Chlorine trifluoride |
3.173 |
7.483 |
-4.311 |
ClF3 |
Chlorine trifluoride |
3.301 |
7.483 |
-4.183 |
CSe2 |
Carbon diselenide |
7.110 |
11.269 |
-4.160 |
CH2Br2 |
dibromomethane |
4.886 |
8.680 |
-3.794 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.124 |
15.610 |
-3.486 |
Xe |
Xenon atom |
0.545 |
4.005 |
-3.460 |
C10H8 |
naphthalene |
14.011 |
17.400 |
-3.389 |
Br2 |
Bromine diatomic |
3.082 |
6.431 |
-3.350 |
C10H22 |
Decane |
15.915 |
19.100 |
-3.185 |
BCl3 |
Borane, trichloro- |
5.524 |
8.700 |
-3.176 |
C9H20 |
Nonane |
14.295 |
17.370 |
-3.075 |
CS2 |
Carbon disulfide |
5.709 |
8.749 |
-3.040 |
C6H5CHO |
benzaldehyde |
9.889 |
12.800 |
-2.911 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.882 |
13.729 |
-2.847 |
HCCCl |
Chloroacetylene |
3.240 |
6.070 |
-2.830 |
CCl4 |
Carbon tetrachloride |
7.284 |
10.002 |
-2.719 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.743 |
8.401 |
-2.657 |
BrCN |
Cyanogen bromide |
3.172 |
5.824 |
-2.652 |
AsCl3 |
Arsenous trichloride |
8.762 |
11.370 |
-2.609 |
CH3Br |
methyl bromide |
3.018 |
5.610 |
-2.592 |
CH2Cl2 |
Methylene chloride |
4.078 |
6.659 |
-2.581 |
C2H5Br |
Ethyl bromide |
4.737 |
7.280 |
-2.543 |
CHCl3 |
Chloroform |
5.643 |
8.129 |
-2.486 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.522 |
8.000 |
-2.479 |
CF3Br |
Bromotrifluoromethane |
3.197 |
5.650 |
-2.453 |
HBr |
hydrogen bromide |
1.171 |
3.616 |
-2.445 |
C6H12 |
hex-1-ene |
9.241 |
11.650 |
-2.409 |
H2Se |
Hydrogen selenide |
2.364 |
4.770 |
-2.406 |
C6H6 |
Benzene |
7.603 |
9.959 |
-2.357 |
C4H5N |
Pyrrole |
5.597 |
7.940 |
-2.343 |
Cl2 |
Chlorine diatomic |
2.417 |
4.610 |
-2.193 |
N2O4 |
Dinitrogen tetroxide |
4.356 |
6.495 |
-2.139 |
C4H4O |
Furan |
5.102 |
7.230 |
-2.128 |
CH3SCH3 |
Dimethyl sulfide |
5.422 |
7.550 |
-2.128 |
C5H10O |
3-Pentanone |
7.802 |
9.930 |
-2.128 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.418 |
6.499 |
-2.081 |
CH3CH2CH2CN |
Butanenitrile |
6.325 |
8.400 |
-2.075 |
CHCCH2CH3 |
1-Butyne |
5.335 |
7.410 |
-2.075 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.432 |
6.499 |
-2.068 |
CH3CH2SH |
ethanethiol |
5.320 |
7.380 |
-2.060 |
C2H4S |
Thiirane |
4.855 |
6.910 |
-2.055 |
P |
Phosphorus atom |
1.585 |
3.630 |
-2.045 |
CF2Cl2 |
difluorodichloromethane |
4.327 |
6.370 |
-2.043 |
CH3CH2SH |
ethanethiol |
5.342 |
7.380 |
-2.037 |
C3H4N2 |
1H-Imidazole |
5.092 |
7.090 |
-1.997 |
CH2ClCH2OH |
2-Chloroethanol |
4.902 |
6.880 |
-1.979 |
C5H8O |
Cyclopentanone |
7.299 |
9.250 |
-1.950 |
NH2CH2CH2CH3 |
1-Propanamine |
5.753 |
7.700 |
-1.946 |
C4H2 |
Diacetylene |
4.889 |
6.811 |
-1.921 |
AsH3 |
Arsine |
3.572 |
5.468 |
-1.896 |
CH2CHCHO |
Acrolein |
4.504 |
6.379 |
-1.875 |
C4H10O |
Methyl propyl ether |
6.995 |
8.860 |
-1.865 |
Si2H6 |
disilane |
7.549 |
9.410 |
-1.861 |
OCS |
Carbonyl sulfide |
3.261 |
5.090 |
-1.829 |
CH3CCH |
propyne |
3.723 |
5.550 |
-1.827 |
CH2CHCH2CH3 |
1-Butene |
6.020 |
7.830 |
-1.810 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.257 |
8.049 |
-1.792 |
CF3Cl |
Methane, chlorotrifluoro- |
2.874 |
4.650 |
-1.776 |
CH2CHCHO |
Acrolein |
4.637 |
6.379 |
-1.743 |
CH3CH2CH2CH3 |
Butane |
6.331 |
8.020 |
-1.689 |
CH3Cl |
Methyl chloride |
2.727 |
4.416 |
-1.689 |
H2S |
Hydrogen sulfide |
1.955 |
3.631 |
-1.675 |
CH2CO |
Ketene |
2.737 |
4.400 |
-1.663 |
C4H8O2 |
Ethyl acetate |
6.967 |
8.620 |
-1.653 |
SeF6 |
Selenium hexafluoride |
3.730 |
5.320 |
-1.590 |
C2H2 |
Acetylene |
1.906 |
3.487 |
-1.581 |
HCl |
Hydrogen chloride |
0.943 |
2.515 |
-1.571 |
CF3CHF2 |
pentafluoroethane |
3.056 |
4.623 |
-1.567 |
CH2CHCH3 |
Propene |
4.422 |
5.990 |
-1.567 |
CH3CH2CHO |
Propanal |
4.786 |
6.350 |
-1.564 |
C2N2 |
Cyanogen |
3.484 |
5.015 |
-1.530 |
C2H5CN |
ethyl cyanide |
4.727 |
6.240 |
-1.513 |
HCOOC2H5 |
Ethyl formate |
5.381 |
6.880 |
-1.499 |
CH3SH |
Methanethiol |
3.694 |
5.186 |
-1.493 |
CH3COCH3 |
Acetone |
4.801 |
6.270 |
-1.469 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.502 |
7.969 |
-1.467 |
CH2CCH2 |
allene |
4.226 |
5.690 |
-1.464 |
C3H6 |
Cyclopropane |
4.184 |
5.640 |
-1.456 |
C2H4 |
Ethylene |
2.741 |
4.188 |
-1.446 |
C3F6 |
hexafluoropropene |
4.418 |
5.838 |
-1.420 |
O3 |
Ozone |
1.661 |
3.079 |
-1.419 |
N2H4 |
Hydrazine |
2.043 |
3.460 |
-1.417 |
GeF4 |
Germanium tetrafluoride |
2.655 |
4.050 |
-1.395 |
SiH4 |
Silane |
3.394 |
4.777 |
-1.383 |
CH3NO2 |
Methane, nitro- |
3.418 |
4.800 |
-1.382 |
C3H6O3 |
1,3,5-Trioxane |
5.639 |
7.020 |
-1.381 |
C3H7OH |
1-Propanol |
5.291 |
6.670 |
-1.378 |
As4 |
Arsenic tetramer |
15.917 |
17.293 |
-1.376 |
C2H6O2S |
Dimethyl sulfone |
7.033 |
8.401 |
-1.368 |
CH3OCH3 |
Dimethyl ether |
3.825 |
5.160 |
-1.335 |
CH3CH2OH |
Ethanol |
3.794 |
5.112 |
-1.319 |
NO2 |
Nitrogen dioxide |
1.641 |
2.910 |
-1.269 |
N2O |
Nitrous oxide |
1.787 |
2.998 |
-1.211 |
C2H4O |
Ethylene oxide |
3.246 |
4.431 |
-1.185 |
PH3 |
Phosphine |
3.061 |
4.237 |
-1.176 |
SO2 |
Sulfur dioxide |
2.708 |
3.882 |
-1.175 |
CHF3 |
Methane, trifluoro- |
1.652 |
2.801 |
-1.148 |
C3H8 |
Propane |
4.786 |
5.921 |
-1.135 |
GeH4 |
Germane |
3.639 |
4.770 |
-1.131 |
HCOOH |
Formic acid |
2.196 |
3.319 |
-1.123 |
CH3CN |
Acetonitrile |
3.176 |
4.280 |
-1.104 |
CH3NH2 |
methyl amine |
2.667 |
3.754 |
-1.087 |
NH3 |
Ammonia |
1.023 |
2.103 |
-1.079 |
HCOOH |
Formic acid |
2.256 |
3.319 |
-1.064 |
HCN |
Hydrogen cyanide |
1.550 |
2.593 |
-1.044 |
CH2F2 |
Methane, difluoro- |
1.723 |
2.761 |
-1.038 |
NF3 |
Nitrogen trifluoride |
1.798 |
2.810 |
-1.011 |
H2CO |
Formaldehyde |
1.765 |
2.770 |
-1.004 |
B2H6 |
Diborane |
4.130 |
5.115 |
-0.986 |
CH3OH |
Methyl alcohol |
2.229 |
3.210 |
-0.981 |
C2H6 |
Ethane |
3.263 |
4.226 |
-0.963 |
BF3 |
Borane, trifluoro- |
1.462 |
2.420 |
-0.957 |
CH3CHO |
Acetaldehyde |
3.334 |
4.278 |
-0.944 |
CO2 |
Carbon dioxide |
1.588 |
2.507 |
-0.920 |
SF6 |
Sulfur Hexafluoride |
3.592 |
4.490 |
-0.898 |
PF5 |
Phosphorus pentafluoride |
2.785 |
3.650 |
-0.865 |
H2O |
Water |
0.657 |
1.501 |
-0.845 |
NO |
Nitric oxide |
0.894 |
1.698 |
-0.804 |
CH3F |
Methyl fluoride |
1.757 |
2.540 |
-0.783 |
O2 |
Oxygen diatomic |
0.791 |
1.562 |
-0.771 |
SO3 |
Sulfur trioxide |
3.578 |
4.297 |
-0.719 |
CH4 |
Methane |
1.736 |
2.448 |
-0.712 |
F2 |
Fluorine diatomic |
0.472 |
1.160 |
-0.688 |
CO |
Carbon monoxide |
1.270 |
1.953 |
-0.683 |
N2 |
Nitrogen diatomic |
1.039 |
1.710 |
-0.671 |
HF |
Hydrogen fluoride |
0.269 |
0.800 |
-0.532 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
C10H8 |
Azulene |
15.342 |
15.520 |
-0.178 |
N2 |
Nitrogen diatomic |
4.500 |
1.710 |
2.790 |
K |
Potassium atom |
47.375 |
43.400 |
3.975 |
CaO |
Calcium monoxide |
12.984 |
2.841 |
10.143 |