species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.073 |
|
|
K |
Potassium atom |
29.950 |
43.400 |
-13.450 |
C60 |
Buckminsterfullerene |
67.368 |
79.000 |
-11.632 |
C16H10 |
Pyrene |
24.634 |
29.720 |
-5.086 |
SiH3Cl |
chlorosilane |
4.432 |
9.113 |
-4.681 |
ClF3 |
Chlorine trifluoride |
2.917 |
7.483 |
-4.566 |
C24H12 |
Coronene |
38.119 |
42.499 |
-4.381 |
ClF3 |
Chlorine trifluoride |
3.503 |
7.483 |
-3.980 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.931 |
17.886 |
-3.955 |
PBr3 |
Phosphorus tribromide |
10.720 |
14.380 |
-3.660 |
GeCl4 |
Germanium Tetrachloride |
9.402 |
12.490 |
-3.088 |
CSe2 |
Carbon diselenide |
8.217 |
11.269 |
-3.053 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.632 |
15.610 |
-2.978 |
C10H8 |
naphthalene |
14.459 |
17.400 |
-2.941 |
AsCl3 |
Arsenous trichloride |
8.495 |
11.370 |
-2.875 |
CH2CHCHCH2 |
1,3-Butadiene |
6.033 |
8.881 |
-2.848 |
BCl3 |
Borane, trichloro- |
5.885 |
8.700 |
-2.815 |
CCl3CHO |
trichloroacetaldehyde |
7.731 |
10.500 |
-2.769 |
CCl4 |
Carbon tetrachloride |
7.295 |
10.002 |
-2.708 |
C10H22 |
Decane |
16.395 |
19.100 |
-2.705 |
Cl2CS |
Thiophosgene |
6.973 |
9.573 |
-2.600 |
BBr3 |
Boron tribromide |
8.762 |
11.351 |
-2.589 |
C9H20 |
Nonane |
14.806 |
17.370 |
-2.564 |
C6H5CHO |
benzaldehyde |
10.296 |
12.800 |
-2.505 |
As4 |
Arsenic tetramer |
14.799 |
17.293 |
-2.494 |
C6H15N |
triethylamine |
10.907 |
13.380 |
-2.473 |
CS2 |
Carbon disulfide |
6.291 |
8.749 |
-2.458 |
CH2Br2 |
dibromomethane |
6.313 |
8.680 |
-2.367 |
HCCCl |
Chloroacetylene |
3.719 |
6.070 |
-2.350 |
CH3CHBrCH3 |
i-propyl bromide |
7.269 |
9.600 |
-2.331 |
CHCl3 |
Chloroform |
5.803 |
8.129 |
-2.327 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.085 |
8.401 |
-2.315 |
CH2Cl2 |
Methylene chloride |
4.365 |
6.659 |
-2.295 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.471 |
13.729 |
-2.258 |
BeH2 |
beryllium dihydride |
2.205 |
4.340 |
-2.136 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.959 |
8.000 |
-2.042 |
Si2H6 |
disilane |
7.369 |
9.410 |
-2.041 |
C6H12 |
hex-1-ene |
9.629 |
11.650 |
-2.021 |
C2H6O2S |
Dimethyl sulfone |
6.446 |
8.401 |
-1.955 |
C4H5N |
Pyrrole |
6.043 |
7.940 |
-1.897 |
Cl2 |
Chlorine diatomic |
2.734 |
4.610 |
-1.876 |
C6H6 |
Benzene |
8.114 |
9.959 |
-1.845 |
C3H7OC3H7 |
di-n-propyl ether |
10.381 |
12.219 |
-1.838 |
CH3SCH3 |
Dimethyl sulfide |
5.716 |
7.550 |
-1.834 |
CF2Cl2 |
difluorodichloromethane |
4.548 |
6.370 |
-1.823 |
CH3CH2CH2Br |
n-propyl bromide |
7.285 |
9.070 |
-1.785 |
C2H4S |
Thiirane |
5.130 |
6.910 |
-1.780 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.721 |
6.499 |
-1.778 |
CH3CH2CH2CN |
Butanenitrile |
6.624 |
8.400 |
-1.776 |
BrCN |
Cyanogen bromide |
4.048 |
5.824 |
-1.776 |
CH2CHCH2CH2CH3 |
1-pentene |
7.878 |
9.650 |
-1.772 |
C5H10O |
3-Pentanone |
8.158 |
9.930 |
-1.772 |
P |
Phosphorus atom |
1.869 |
3.630 |
-1.761 |
CHCCH2CH3 |
1-Butyne |
5.653 |
7.410 |
-1.757 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.752 |
6.499 |
-1.748 |
Br2 |
Bromine diatomic |
4.692 |
6.431 |
-1.740 |
C3H7OC3H7 |
di-n-propyl ether |
10.484 |
12.219 |
-1.735 |
C4H4O |
Furan |
5.501 |
7.230 |
-1.729 |
CH3CH2SH |
ethanethiol |
5.654 |
7.380 |
-1.725 |
H2Se |
Hydrogen selenide |
3.048 |
4.770 |
-1.722 |
CH2ClCH2OH |
2-Chloroethanol |
5.180 |
6.880 |
-1.700 |
CH3CH2SH |
ethanethiol |
5.682 |
7.380 |
-1.698 |
C5H8O |
Cyclopentanone |
7.578 |
9.250 |
-1.672 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.302 |
7.969 |
-1.668 |
NH2CH2CH2CH3 |
1-Propanamine |
6.043 |
7.700 |
-1.657 |
C4H10O |
Methyl propyl ether |
7.206 |
8.860 |
-1.654 |
C3H4N2 |
1H-Imidazole |
5.448 |
7.090 |
-1.642 |
CH3Br |
methyl bromide |
3.970 |
5.610 |
-1.640 |
C4H2 |
Diacetylene |
5.183 |
6.811 |
-1.628 |
C2H5Br |
Ethyl bromide |
5.665 |
7.280 |
-1.615 |
CH2CHCHO |
Acrolein |
4.795 |
6.379 |
-1.584 |
CH3CCH |
propyne |
4.011 |
5.550 |
-1.539 |
CF3Br |
Bromotrifluoromethane |
4.118 |
5.650 |
-1.532 |
CH3CH2COOH |
Propanoic Acid |
5.438 |
6.960 |
-1.523 |
AsH3 |
Arsine |
3.947 |
5.468 |
-1.521 |
C3H7ONO |
Propyl nitrite |
6.982 |
8.500 |
-1.518 |
CH2CHCH2CH3 |
1-Butene |
6.340 |
7.830 |
-1.490 |
SeF6 |
Selenium hexafluoride |
3.836 |
5.320 |
-1.484 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.587 |
8.049 |
-1.463 |
SiH4 |
Silane |
3.319 |
4.777 |
-1.459 |
C4H8O2 |
Ethyl acetate |
7.164 |
8.620 |
-1.456 |
C4H10O |
1-Butanol |
7.114 |
8.570 |
-1.455 |
CF3Cl |
Methane, chlorotrifluoro- |
3.197 |
4.650 |
-1.453 |
CH2CHCHO |
Acrolein |
4.947 |
6.379 |
-1.433 |
HBr |
hydrogen bromide |
2.183 |
3.616 |
-1.433 |
OCS |
Carbonyl sulfide |
3.672 |
5.090 |
-1.418 |
H2S |
Hydrogen sulfide |
2.223 |
3.631 |
-1.407 |
CH3Cl |
Methyl chloride |
3.035 |
4.416 |
-1.381 |
CH3CH2CH2CH3 |
Butane |
6.656 |
8.020 |
-1.364 |
CH2CO |
Ketene |
3.047 |
4.400 |
-1.353 |
HCOOC2H5 |
Ethyl formate |
5.565 |
6.880 |
-1.315 |
C2H2 |
Acetylene |
2.188 |
3.487 |
-1.299 |
CH3CH2CHO |
Propanal |
5.054 |
6.350 |
-1.296 |
C2N2 |
Cyanogen |
3.731 |
5.015 |
-1.284 |
CH2CHCH3 |
Propene |
4.721 |
5.990 |
-1.269 |
HCl |
Hydrogen chloride |
1.290 |
2.515 |
-1.224 |
C3H6O3 |
1,3,5-Trioxane |
5.807 |
7.020 |
-1.213 |
C2H5CN |
ethyl cyanide |
5.027 |
6.240 |
-1.213 |
CH3SH |
Methanethiol |
3.979 |
5.186 |
-1.208 |
CH3COCH3 |
Acetone |
5.070 |
6.270 |
-1.200 |
N2H4 |
Hydrazine |
2.271 |
3.460 |
-1.189 |
CF3CHF2 |
pentafluoroethane |
3.442 |
4.623 |
-1.182 |
C2H4 |
Ethylene |
3.010 |
4.188 |
-1.177 |
C3H6 |
Cyclopropane |
4.464 |
5.640 |
-1.176 |
CH3OCH3 |
Dimethyl ether |
3.992 |
5.160 |
-1.168 |
CHONH2 |
formamide |
2.916 |
4.080 |
-1.163 |
CHONH2 |
formamide |
2.919 |
4.080 |
-1.160 |
CH2CCH2 |
allene |
4.532 |
5.690 |
-1.158 |
PH3 |
Phosphine |
3.087 |
4.237 |
-1.150 |
C3H7OH |
1-Propanol |
5.525 |
6.670 |
-1.145 |
CH3CH2OH |
Ethanol |
3.968 |
5.112 |
-1.145 |
O3 |
Ozone |
1.954 |
3.079 |
-1.125 |
SF6 |
Sulfur Hexafluoride |
3.389 |
4.490 |
-1.101 |
CH3NO2 |
Methane, nitro- |
3.699 |
4.800 |
-1.101 |
SO2 |
Sulfur dioxide |
2.821 |
3.882 |
-1.061 |
SO3 |
Sulfur trioxide |
3.237 |
4.297 |
-1.060 |
GeF4 |
Germanium tetrafluoride |
2.992 |
4.050 |
-1.058 |
C3F6 |
hexafluoropropene |
4.822 |
5.838 |
-1.017 |
C2H4O |
Ethylene oxide |
3.427 |
4.431 |
-1.004 |
F2SO |
Thionyl Fluoride |
2.928 |
3.927 |
-0.998 |
B2H6 |
Diborane |
4.184 |
5.115 |
-0.931 |
NO2 |
Nitrogen dioxide |
1.979 |
2.910 |
-0.931 |
HCOOH |
Formic acid |
2.396 |
3.319 |
-0.923 |
NF3 |
Nitrogen trifluoride |
1.898 |
2.810 |
-0.911 |
N2O |
Nitrous oxide |
2.111 |
2.998 |
-0.886 |
HCOOH |
Formic acid |
2.435 |
3.319 |
-0.884 |
CH3NH2 |
methyl amine |
2.880 |
3.754 |
-0.873 |
CH3CN |
Acetonitrile |
3.424 |
4.280 |
-0.856 |
CH3OH |
Methyl alcohol |
2.358 |
3.210 |
-0.852 |
C3H8 |
Propane |
5.075 |
5.921 |
-0.846 |
NH3 |
Ammonia |
1.257 |
2.103 |
-0.845 |
HCN |
Hydrogen cyanide |
1.749 |
2.593 |
-0.844 |
CHF3 |
Methane, trifluoro- |
1.957 |
2.801 |
-0.843 |
C2H6 |
Ethane |
3.406 |
4.226 |
-0.821 |
PF5 |
Phosphorus pentafluoride |
2.832 |
3.650 |
-0.818 |
H2CO |
Formaldehyde |
1.964 |
2.770 |
-0.805 |
CH2F2 |
Methane, difluoro- |
1.959 |
2.761 |
-0.802 |
BF3 |
Borane, trifluoro- |
1.627 |
2.420 |
-0.793 |
C2H6 |
Ethane |
3.494 |
4.226 |
-0.732 |
H2O |
Water |
0.777 |
1.501 |
-0.724 |
CH3CHO |
Acetaldehyde |
3.555 |
4.278 |
-0.723 |
CO2 |
Carbon dioxide |
1.834 |
2.507 |
-0.673 |
O2 |
Oxygen diatomic |
0.956 |
1.562 |
-0.605 |
CH3F |
Methyl fluoride |
1.941 |
2.540 |
-0.599 |
NO |
Nitric oxide |
1.112 |
1.698 |
-0.586 |
GeH4 |
Germane |
4.190 |
4.770 |
-0.580 |
CO |
Carbon monoxide |
1.387 |
1.953 |
-0.566 |
CH4 |
Methane |
1.908 |
2.448 |
-0.540 |
O2 |
Oxygen diatomic |
1.027 |
1.562 |
-0.535 |
CO |
Carbon monoxide |
1.476 |
1.953 |
-0.477 |
N2 |
Nitrogen diatomic |
1.256 |
1.710 |
-0.454 |
H2 |
Hydrogen diatomic |
0.386 |
0.787 |
-0.402 |
F2 |
Fluorine diatomic |
0.773 |
1.160 |
-0.387 |
HF |
Hydrogen fluoride |
0.423 |
0.800 |
-0.377 |
H2+ |
Hydrogen cation |
0.364 |
0.469 |
-0.106 |
C10H8 |
Azulene |
16.017 |
15.520 |
0.497 |
N2 |
Nitrogen diatomic |
3.152 |
1.710 |
1.442 |
CaO |
Calcium monoxide |
11.633 |
2.841 |
8.792 |