species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.342 |
|
|
C60 |
Buckminsterfullerene |
71.654 |
79.000 |
-7.346 |
ClF3 |
Chlorine trifluoride |
2.821 |
7.483 |
-4.662 |
ClF3 |
Chlorine trifluoride |
3.358 |
7.483 |
-4.125 |
SiH3Cl |
chlorosilane |
5.008 |
9.113 |
-4.106 |
PBr3 |
Phosphorus tribromide |
10.488 |
14.380 |
-3.892 |
C16H10 |
Pyrene |
26.217 |
29.720 |
-3.503 |
CSe2 |
Carbon diselenide |
7.961 |
11.269 |
-3.308 |
AsCl3 |
Arsenous trichloride |
8.272 |
11.370 |
-3.098 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.874 |
17.886 |
-3.012 |
BBr3 |
Boron tribromide |
8.527 |
11.351 |
-2.824 |
BCl3 |
Borane, trichloro- |
5.905 |
8.700 |
-2.795 |
CH2Br2 |
dibromomethane |
5.899 |
8.680 |
-2.781 |
CS2 |
Carbon disulfide |
5.994 |
8.749 |
-2.755 |
Cl2CS |
Thiophosgene |
6.842 |
9.573 |
-2.730 |
CCl4 |
Carbon tetrachloride |
7.311 |
10.002 |
-2.692 |
As4 |
Arsenic tetramer |
14.861 |
17.293 |
-2.432 |
CH2CHCHCH2 |
1,3-Butadiene |
6.494 |
8.881 |
-2.386 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.024 |
8.401 |
-2.376 |
CHCl3 |
Chloroform |
5.793 |
8.129 |
-2.336 |
CH2Cl2 |
Methylene chloride |
4.348 |
6.659 |
-2.311 |
Br2 |
Bromine diatomic |
4.151 |
6.431 |
-2.281 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.361 |
15.610 |
-2.249 |
HCCCl |
Chloroacetylene |
3.888 |
6.070 |
-2.181 |
C10H8 |
naphthalene |
15.341 |
17.400 |
-2.059 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.991 |
8.000 |
-2.010 |
C6H5CHO |
benzaldehyde |
10.825 |
12.800 |
-1.976 |
Cl2 |
Chlorine diatomic |
2.638 |
4.610 |
-1.972 |
CF2Cl2 |
difluorodichloromethane |
4.401 |
6.370 |
-1.970 |
BrCN |
Cyanogen bromide |
3.873 |
5.824 |
-1.951 |
C24H12 |
Coronene |
40.613 |
42.499 |
-1.886 |
H2Se |
Hydrogen selenide |
2.900 |
4.770 |
-1.870 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.860 |
13.729 |
-1.869 |
CF3Br |
Bromotrifluoromethane |
3.788 |
5.650 |
-1.863 |
CH3Br |
methyl bromide |
3.748 |
5.610 |
-1.862 |
C9H20 |
Nonane |
15.552 |
17.370 |
-1.819 |
C10H22 |
Decane |
17.290 |
19.100 |
-1.809 |
C6H15N |
triethylamine |
11.576 |
13.380 |
-1.804 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.728 |
6.499 |
-1.771 |
C2H4S |
Thiirane |
5.140 |
6.910 |
-1.770 |
BeH2 |
beryllium dihydride |
2.588 |
4.340 |
-1.752 |
CH3SCH3 |
Dimethyl sulfide |
5.817 |
7.550 |
-1.733 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.773 |
6.499 |
-1.727 |
P |
Phosphorus atom |
1.911 |
3.630 |
-1.719 |
C2H6O2S |
Dimethyl sulfone |
6.686 |
8.401 |
-1.715 |
C2H5Br |
Ethyl bromide |
5.578 |
7.280 |
-1.703 |
HBr |
hydrogen bromide |
1.915 |
3.616 |
-1.701 |
CH3CH2SH |
ethanethiol |
5.742 |
7.380 |
-1.638 |
CH2ClCH2OH |
2-Chloroethanol |
5.248 |
6.880 |
-1.632 |
CF3Cl |
Methane, chlorotrifluoro- |
3.041 |
4.650 |
-1.609 |
CH3CH2SH |
ethanethiol |
5.792 |
7.380 |
-1.588 |
OCS |
Carbonyl sulfide |
3.529 |
5.090 |
-1.562 |
C4H5N |
Pyrrole |
6.409 |
7.940 |
-1.531 |
CH3CH2CH2CN |
Butanenitrile |
6.912 |
8.400 |
-1.488 |
SeF6 |
Selenium hexafluoride |
3.846 |
5.320 |
-1.474 |
C6H12 |
hex-1-ene |
10.178 |
11.650 |
-1.473 |
C4H4O |
Furan |
5.772 |
7.230 |
-1.458 |
C5H10O |
3-Pentanone |
8.504 |
9.930 |
-1.426 |
C6H6 |
Benzene |
8.552 |
9.959 |
-1.407 |
H2S |
Hydrogen sulfide |
2.227 |
3.631 |
-1.403 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.573 |
7.969 |
-1.396 |
CHCCH2CH3 |
1-Butyne |
6.017 |
7.410 |
-1.393 |
CH3Cl |
Methyl chloride |
3.044 |
4.416 |
-1.372 |
NH2CH2CH2CH3 |
1-Propanamine |
6.329 |
7.700 |
-1.371 |
C5H8O |
Cyclopentanone |
7.884 |
9.250 |
-1.365 |
C3H4N2 |
1H-Imidazole |
5.725 |
7.090 |
-1.364 |
AsH3 |
Arsine |
4.125 |
5.468 |
-1.343 |
CH3CH2COOH |
Propanoic Acid |
5.626 |
6.960 |
-1.334 |
CH2CHCHO |
Acrolein |
5.047 |
6.379 |
-1.333 |
C3H7OC3H7 |
di-n-propyl ether |
10.891 |
12.219 |
-1.329 |
C4H10O |
Methyl propyl ether |
7.544 |
8.860 |
-1.316 |
O3 |
Ozone |
1.767 |
3.079 |
-1.312 |
CF3CHF2 |
pentafluoroethane |
3.329 |
4.623 |
-1.295 |
CH3CCH |
propyne |
4.283 |
5.550 |
-1.267 |
C3H7ONO |
Propyl nitrite |
7.241 |
8.500 |
-1.259 |
CH2CO |
Ketene |
3.157 |
4.400 |
-1.243 |
SF6 |
Sulfur Hexafluoride |
3.249 |
4.490 |
-1.241 |
HCl |
Hydrogen chloride |
1.285 |
2.515 |
-1.229 |
C3H7OC3H7 |
di-n-propyl ether |
10.994 |
12.219 |
-1.225 |
C4H8O2 |
Ethyl acetate |
7.415 |
8.620 |
-1.205 |
CH2CHCHO |
Acrolein |
5.191 |
6.379 |
-1.188 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.862 |
8.049 |
-1.188 |
CH3SH |
Methanethiol |
4.000 |
5.186 |
-1.186 |
SO2 |
Sulfur dioxide |
2.718 |
3.882 |
-1.164 |
N2H4 |
Hydrazine |
2.311 |
3.460 |
-1.149 |
C4H10O |
1-Butanol |
7.434 |
8.570 |
-1.135 |
C2N2 |
Cyanogen |
3.879 |
5.015 |
-1.135 |
CH3NO2 |
Methane, nitro- |
3.671 |
4.800 |
-1.128 |
HCOOC2H5 |
Ethyl formate |
5.761 |
6.880 |
-1.120 |
CH2CHCH2CH3 |
1-Butene |
6.725 |
7.830 |
-1.105 |
C2H2 |
Acetylene |
2.394 |
3.487 |
-1.093 |
C3F6 |
hexafluoropropene |
4.752 |
5.838 |
-1.087 |
SO3 |
Sulfur trioxide |
3.212 |
4.297 |
-1.085 |
C3H6O3 |
1,3,5-Trioxane |
5.936 |
7.020 |
-1.083 |
CH3CH2CHO |
Propanal |
5.274 |
6.350 |
-1.076 |
F2SO |
Thionyl Fluoride |
2.853 |
3.927 |
-1.074 |
NF3 |
Nitrogen trifluoride |
1.740 |
2.810 |
-1.070 |
C4H2 |
Diacetylene |
5.742 |
6.811 |
-1.069 |
GeF4 |
Germanium tetrafluoride |
2.989 |
4.050 |
-1.061 |
CHONH2 |
formamide |
3.024 |
4.080 |
-1.056 |
CHONH2 |
formamide |
3.024 |
4.080 |
-1.056 |
NO2 |
Nitrogen dioxide |
1.856 |
2.910 |
-1.055 |
C2H5CN |
ethyl cyanide |
5.199 |
6.240 |
-1.041 |
CH3CH2CH2CH3 |
Butane |
6.988 |
8.020 |
-1.032 |
Si2H6 |
disilane |
8.399 |
9.410 |
-1.011 |
CH3OCH3 |
Dimethyl ether |
4.149 |
5.160 |
-1.010 |
CH3CH2OH |
Ethanol |
4.109 |
5.112 |
-1.003 |
CH3COCH3 |
Acetone |
5.269 |
6.270 |
-1.001 |
CH2CHCH3 |
Propene |
4.991 |
5.990 |
-0.999 |
C3H6 |
Cyclopropane |
4.646 |
5.640 |
-0.994 |
C2H4 |
Ethylene |
3.194 |
4.188 |
-0.994 |
N2O |
Nitrous oxide |
2.037 |
2.998 |
-0.961 |
C2H4O |
Ethylene oxide |
3.486 |
4.431 |
-0.945 |
CHF3 |
Methane, trifluoro- |
1.860 |
2.801 |
-0.940 |
C3H7OH |
1-Propanol |
5.748 |
6.670 |
-0.922 |
HCOOH |
Formic acid |
2.428 |
3.319 |
-0.892 |
CH2F2 |
Methane, difluoro- |
1.890 |
2.761 |
-0.870 |
CH2CCH2 |
allene |
4.827 |
5.690 |
-0.863 |
HCOOH |
Formic acid |
2.466 |
3.319 |
-0.854 |
PF5 |
Phosphorus pentafluoride |
2.830 |
3.650 |
-0.820 |
CH3OH |
Methyl alcohol |
2.417 |
3.210 |
-0.793 |
NH3 |
Ammonia |
1.310 |
2.103 |
-0.792 |
CH3NH2 |
methyl amine |
2.967 |
3.754 |
-0.787 |
H2CO |
Formaldehyde |
1.991 |
2.770 |
-0.779 |
PH3 |
Phosphine |
3.477 |
4.237 |
-0.760 |
HCN |
Hydrogen cyanide |
1.835 |
2.593 |
-0.758 |
BF3 |
Borane, trifluoro- |
1.676 |
2.420 |
-0.744 |
CH3CN |
Acetonitrile |
3.536 |
4.280 |
-0.743 |
SiH4 |
Silane |
4.041 |
4.777 |
-0.736 |
O2 |
Oxygen diatomic |
0.842 |
1.562 |
-0.720 |
H2O |
Water |
0.786 |
1.501 |
-0.716 |
CO2 |
Carbon dioxide |
1.800 |
2.507 |
-0.707 |
C2H6 |
Ethane |
3.571 |
4.226 |
-0.655 |
O2 |
Oxygen diatomic |
0.917 |
1.562 |
-0.645 |
NO |
Nitric oxide |
1.053 |
1.698 |
-0.645 |
CH3F |
Methyl fluoride |
1.930 |
2.540 |
-0.610 |
C3H8 |
Propane |
5.314 |
5.921 |
-0.608 |
CH3CHO |
Acetaldehyde |
3.690 |
4.278 |
-0.588 |
C2H6 |
Ethane |
3.639 |
4.226 |
-0.587 |
F2 |
Fluorine diatomic |
0.616 |
1.160 |
-0.544 |
CO |
Carbon monoxide |
1.438 |
1.953 |
-0.515 |
B2H6 |
Diborane |
4.607 |
5.115 |
-0.509 |
N2 |
Nitrogen diatomic |
1.223 |
1.710 |
-0.487 |
CH4 |
Methane |
1.973 |
2.448 |
-0.475 |
HF |
Hydrogen fluoride |
0.372 |
0.800 |
-0.429 |
GeH4 |
Germane |
4.413 |
4.770 |
-0.357 |
H2 |
Hydrogen diatomic |
0.451 |
0.787 |
-0.337 |
H2+ |
Hydrogen cation |
0.340 |
0.469 |
-0.129 |
N2 |
Nitrogen diatomic |
1.818 |
1.710 |
0.108 |
C10H8 |
Azulene |
16.803 |
15.520 |
1.283 |
CaO |
Calcium monoxide |
6.509 |
2.841 |
3.668 |