species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.435 |
|
|
C60 |
Buckminsterfullerene |
72.157 |
79.000 |
-6.843 |
ClF3 |
Chlorine trifluoride |
2.927 |
7.483 |
-4.557 |
SiH3Cl |
chlorosilane |
4.995 |
9.113 |
-4.118 |
ClF3 |
Chlorine trifluoride |
3.432 |
7.483 |
-4.051 |
PBr3 |
Phosphorus tribromide |
10.741 |
14.380 |
-3.639 |
CSe2 |
Carbon diselenide |
7.924 |
11.269 |
-3.345 |
AsCl3 |
Arsenous trichloride |
8.467 |
11.370 |
-2.903 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.084 |
17.886 |
-2.802 |
CS2 |
Carbon disulfide |
5.980 |
8.749 |
-2.769 |
BBr3 |
Boron tribromide |
8.589 |
11.351 |
-2.762 |
BCl3 |
Borane, trichloro- |
5.961 |
8.700 |
-2.739 |
CH2Br2 |
dibromomethane |
5.997 |
8.680 |
-2.683 |
Cl2CS |
Thiophosgene |
6.910 |
9.573 |
-2.663 |
CCl4 |
Carbon tetrachloride |
7.446 |
10.002 |
-2.556 |
CH2CHCHCH2 |
1,3-Butadiene |
6.554 |
8.881 |
-2.326 |
As4 |
Arsenic tetramer |
14.970 |
17.293 |
-2.323 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.122 |
8.401 |
-2.278 |
CH2Cl2 |
Methylene chloride |
4.418 |
6.659 |
-2.241 |
CHCl3 |
Chloroform |
5.896 |
8.129 |
-2.233 |
Br2 |
Bromine diatomic |
4.202 |
6.431 |
-2.229 |
HCCCl |
Chloroacetylene |
3.891 |
6.070 |
-2.178 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.483 |
15.610 |
-2.127 |
BrCN |
Cyanogen bromide |
3.876 |
5.824 |
-1.948 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.077 |
8.000 |
-1.923 |
Cl2 |
Chlorine diatomic |
2.689 |
4.610 |
-1.921 |
C10H8 |
naphthalene |
15.502 |
17.400 |
-1.898 |
CF2Cl2 |
difluorodichloromethane |
4.479 |
6.370 |
-1.892 |
N2O4 |
Dinitrogen tetroxide |
4.629 |
6.495 |
-1.866 |
H2Se |
Hydrogen selenide |
2.909 |
4.770 |
-1.862 |
C6H5CHO |
benzaldehyde |
10.946 |
12.800 |
-1.854 |
CH3Br |
methyl bromide |
3.792 |
5.610 |
-1.818 |
CF3Br |
Bromotrifluoromethane |
3.844 |
5.650 |
-1.806 |
BeH2 |
beryllium dihydride |
2.552 |
4.340 |
-1.789 |
P |
Phosphorus atom |
1.876 |
3.630 |
-1.754 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.987 |
13.729 |
-1.742 |
C2H4S |
Thiirane |
5.192 |
6.910 |
-1.718 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.792 |
6.499 |
-1.707 |
HBr |
hydrogen bromide |
1.921 |
3.616 |
-1.695 |
CH3SCH3 |
Dimethyl sulfide |
5.886 |
7.550 |
-1.664 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.836 |
6.499 |
-1.664 |
C9H20 |
Nonane |
15.708 |
17.370 |
-1.662 |
C6H15N |
triethylamine |
11.732 |
13.380 |
-1.647 |
C10H22 |
Decane |
17.465 |
19.100 |
-1.634 |
C2H5Br |
Ethyl bromide |
5.650 |
7.280 |
-1.630 |
CH3CH2SH |
ethanethiol |
5.804 |
7.380 |
-1.575 |
C2H6O2S |
Dimethyl sulfone |
6.836 |
8.401 |
-1.565 |
CF3Cl |
Methane, chlorotrifluoro- |
3.091 |
4.650 |
-1.559 |
OCS |
Carbonyl sulfide |
3.532 |
5.090 |
-1.558 |
CH2ClCH2OH |
2-Chloroethanol |
5.325 |
6.880 |
-1.556 |
CH3CH2SH |
ethanethiol |
5.855 |
7.380 |
-1.525 |
C4H5N |
Pyrrole |
6.465 |
7.940 |
-1.475 |
CH3CH2CH2CN |
Butanenitrile |
6.958 |
8.400 |
-1.442 |
C4H4O |
Furan |
5.820 |
7.230 |
-1.410 |
H2S |
Hydrogen sulfide |
2.242 |
3.631 |
-1.389 |
C6H12 |
hex-1-ene |
10.267 |
11.650 |
-1.383 |
CHCCH2CH3 |
1-Butyne |
6.058 |
7.410 |
-1.352 |
AsH3 |
Arsine |
4.126 |
5.468 |
-1.342 |
SeF6 |
Selenium hexafluoride |
3.980 |
5.320 |
-1.340 |
C5H10O |
3-Pentanone |
8.593 |
9.930 |
-1.337 |
C6H6 |
Benzene |
8.624 |
9.959 |
-1.335 |
CH3Cl |
Methyl chloride |
3.082 |
4.416 |
-1.334 |
C24H12 |
Coronene |
41.176 |
42.499 |
-1.323 |
C3H4N2 |
1H-Imidazole |
5.778 |
7.090 |
-1.311 |
NH2CH2CH2CH3 |
1-Propanamine |
6.397 |
7.700 |
-1.303 |
O3 |
Ozone |
1.784 |
3.079 |
-1.296 |
C5H8O |
Cyclopentanone |
7.963 |
9.250 |
-1.287 |
CH2CHCHO |
Acrolein |
5.102 |
6.379 |
-1.278 |
CH3CH2COOH |
Propanoic Acid |
5.699 |
6.960 |
-1.261 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.711 |
7.969 |
-1.259 |
CH3CCH |
propyne |
4.298 |
5.550 |
-1.252 |
CF3CHF2 |
pentafluoroethane |
3.379 |
4.623 |
-1.245 |
CH2CO |
Ketene |
3.172 |
4.400 |
-1.227 |
C4H10O |
Methyl propyl ether |
7.639 |
8.860 |
-1.221 |
HCl |
Hydrogen chloride |
1.296 |
2.515 |
-1.218 |
C3H7OC3H7 |
di-n-propyl ether |
11.020 |
12.219 |
-1.199 |
CH3SH |
Methanethiol |
4.041 |
5.186 |
-1.145 |
SO2 |
Sulfur dioxide |
2.737 |
3.882 |
-1.145 |
SF6 |
Sulfur Hexafluoride |
3.345 |
4.490 |
-1.145 |
CH2CHCHO |
Acrolein |
5.238 |
6.379 |
-1.141 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.911 |
8.049 |
-1.138 |
C2N2 |
Cyanogen |
3.880 |
5.015 |
-1.134 |
N2H4 |
Hydrazine |
2.355 |
3.460 |
-1.105 |
C4H8O2 |
Ethyl acetate |
7.516 |
8.620 |
-1.104 |
C2H2 |
Acetylene |
2.391 |
3.487 |
-1.096 |
Si2H6 |
disilane |
8.328 |
9.410 |
-1.081 |
CH3NO2 |
Methane, nitro- |
3.719 |
4.800 |
-1.081 |
C4H2 |
Diacetylene |
5.755 |
6.811 |
-1.056 |
C4H10O |
1-Butanol |
7.515 |
8.570 |
-1.055 |
CH2CHCH2CH3 |
1-Butene |
6.782 |
7.830 |
-1.048 |
NO2 |
Nitrogen dioxide |
1.864 |
2.910 |
-1.046 |
HCOOC2H5 |
Ethyl formate |
5.840 |
6.880 |
-1.040 |
SO3 |
Sulfur trioxide |
3.267 |
4.297 |
-1.030 |
F2SO |
Thionyl Fluoride |
2.899 |
3.927 |
-1.028 |
CH3CH2CHO |
Propanal |
5.326 |
6.350 |
-1.024 |
C3F6 |
hexafluoropropene |
4.819 |
5.838 |
-1.019 |
NF3 |
Nitrogen trifluoride |
1.794 |
2.810 |
-1.016 |
C2H5CN |
ethyl cyanide |
5.231 |
6.240 |
-1.009 |
CHONH2 |
formamide |
3.073 |
4.080 |
-1.007 |
CHONH2 |
formamide |
3.073 |
4.080 |
-1.006 |
GeF4 |
Germanium tetrafluoride |
3.055 |
4.050 |
-0.995 |
C3H6O3 |
1,3,5-Trioxane |
6.033 |
7.020 |
-0.987 |
C2H4 |
Ethylene |
3.210 |
4.188 |
-0.978 |
CH3CH2CH2CH3 |
Butane |
7.049 |
8.020 |
-0.971 |
CH2CHCH3 |
Propene |
5.025 |
5.990 |
-0.964 |
N2O |
Nitrous oxide |
2.041 |
2.998 |
-0.957 |
C3H6 |
Cyclopropane |
4.683 |
5.640 |
-0.957 |
CH3CH2OH |
Ethanol |
4.156 |
5.112 |
-0.956 |
CH3OCH3 |
Dimethyl ether |
4.206 |
5.160 |
-0.954 |
CH3COCH3 |
Acetone |
5.325 |
6.270 |
-0.945 |
CHF3 |
Methane, trifluoro- |
1.886 |
2.801 |
-0.914 |
C2H4O |
Ethylene oxide |
3.524 |
4.431 |
-0.907 |
C3H7OH |
1-Propanol |
5.811 |
6.670 |
-0.859 |
HCOOH |
Formic acid |
2.463 |
3.319 |
-0.856 |
CH2F2 |
Methane, difluoro- |
1.913 |
2.761 |
-0.848 |
CH2CCH2 |
allene |
4.858 |
5.690 |
-0.832 |
HCOOH |
Formic acid |
2.504 |
3.319 |
-0.816 |
SiH4 |
Silane |
3.992 |
4.777 |
-0.786 |
PF5 |
Phosphorus pentafluoride |
2.871 |
3.650 |
-0.778 |
NH3 |
Ammonia |
1.331 |
2.103 |
-0.771 |
PH3 |
Phosphine |
3.473 |
4.237 |
-0.763 |
CH3OH |
Methyl alcohol |
2.447 |
3.210 |
-0.763 |
H2CO |
Formaldehyde |
2.008 |
2.770 |
-0.761 |
HCN |
Hydrogen cyanide |
1.833 |
2.593 |
-0.761 |
CH3NH2 |
methyl amine |
3.003 |
3.754 |
-0.751 |
CH3CN |
Acetonitrile |
3.547 |
4.280 |
-0.732 |
BF3 |
Borane, trifluoro- |
1.691 |
2.420 |
-0.729 |
O2 |
Oxygen diatomic |
0.847 |
1.562 |
-0.715 |
H2O |
Water |
0.800 |
1.501 |
-0.701 |
CO2 |
Carbon dioxide |
1.811 |
2.507 |
-0.697 |
NO |
Nitric oxide |
1.051 |
1.698 |
-0.647 |
O2 |
Oxygen diatomic |
0.915 |
1.562 |
-0.647 |
C2H6 |
Ethane |
3.601 |
4.226 |
-0.625 |
CH3F |
Methyl fluoride |
1.948 |
2.540 |
-0.592 |
C3H8 |
Propane |
5.357 |
5.921 |
-0.565 |
C2H6 |
Ethane |
3.666 |
4.226 |
-0.560 |
CH3CHO |
Acetaldehyde |
3.728 |
4.278 |
-0.550 |
B2H6 |
Diborane |
4.578 |
5.115 |
-0.537 |
F2 |
Fluorine diatomic |
0.624 |
1.160 |
-0.536 |
CO |
Carbon monoxide |
1.432 |
1.953 |
-0.521 |
N2 |
Nitrogen diatomic |
1.218 |
1.710 |
-0.492 |
CH4 |
Methane |
1.987 |
2.448 |
-0.461 |
HF |
Hydrogen fluoride |
0.377 |
0.800 |
-0.423 |
GeH4 |
Germane |
4.409 |
4.770 |
-0.361 |
H2 |
Hydrogen diatomic |
0.450 |
0.787 |
-0.338 |
Ne |
Neon atom |
0.072 |
0.381 |
-0.309 |
H2+ |
Hydrogen cation |
0.346 |
0.469 |
-0.123 |
N2 |
Nitrogen diatomic |
1.721 |
1.710 |
0.011 |
C10H8 |
Azulene |
16.956 |
15.520 |
1.436 |
CaO |
Calcium monoxide |
7.194 |
2.841 |
4.354 |