species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.022 |
|
|
C60 |
Buckminsterfullerene |
69.000 |
79.000 |
-10.000 |
C16H10 |
Pyrene |
25.018 |
29.720 |
-4.702 |
SiH3Cl |
chlorosilane |
4.456 |
9.113 |
-4.658 |
ClF3 |
Chlorine trifluoride |
2.975 |
7.483 |
-4.509 |
ClF3 |
Chlorine trifluoride |
3.508 |
7.483 |
-3.975 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.045 |
17.886 |
-3.841 |
C24H12 |
Coronene |
38.943 |
42.499 |
-3.556 |
PBr3 |
Phosphorus tribromide |
10.954 |
14.380 |
-3.425 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.432 |
15.610 |
-3.178 |
CSe2 |
Carbon diselenide |
8.324 |
11.269 |
-2.946 |
C10H22 |
Decane |
16.182 |
19.100 |
-2.917 |
AsCl3 |
Arsenous trichloride |
8.474 |
11.370 |
-2.897 |
C10H8 |
naphthalene |
14.531 |
17.400 |
-2.869 |
CH2CHCHCH2 |
1,3-Butadiene |
6.054 |
8.881 |
-2.827 |
C9H20 |
Nonane |
14.551 |
17.370 |
-2.819 |
BCl3 |
Borane, trichloro- |
5.926 |
8.700 |
-2.774 |
CCl4 |
Carbon tetrachloride |
7.317 |
10.002 |
-2.685 |
C6H15N |
triethylamine |
10.761 |
13.380 |
-2.618 |
Cl2CS |
Thiophosgene |
6.961 |
9.573 |
-2.612 |
CS2 |
Carbon disulfide |
6.224 |
8.749 |
-2.525 |
As4 |
Arsenic tetramer |
14.812 |
17.293 |
-2.482 |
C6H5CHO |
benzaldehyde |
10.333 |
12.800 |
-2.468 |
CH2Br2 |
dibromomethane |
6.309 |
8.680 |
-2.371 |
BBr3 |
Boron tribromide |
8.986 |
11.351 |
-2.365 |
HCCCl |
Chloroacetylene |
3.705 |
6.070 |
-2.365 |
CH2Cl2 |
Methylene chloride |
4.308 |
6.659 |
-2.351 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.053 |
8.401 |
-2.348 |
CHCl3 |
Chloroform |
5.787 |
8.129 |
-2.343 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.448 |
13.729 |
-2.282 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.850 |
8.000 |
-2.151 |
C6H12 |
hex-1-ene |
9.508 |
11.650 |
-2.142 |
Si2H6 |
disilane |
7.349 |
9.410 |
-2.060 |
BeH2 |
beryllium dihydride |
2.304 |
4.340 |
-2.036 |
C2H6O2S |
Dimethyl sulfone |
6.377 |
8.401 |
-2.023 |
C3H7OC3H7 |
di-n-propyl ether |
10.217 |
12.219 |
-2.002 |
CH3SCH3 |
Dimethyl sulfide |
5.587 |
7.550 |
-1.963 |
Cl2 |
Chlorine diatomic |
2.667 |
4.610 |
-1.943 |
C4H5N |
Pyrrole |
6.000 |
7.940 |
-1.940 |
C6H6 |
Benzene |
8.028 |
9.959 |
-1.931 |
C3H7OC3H7 |
di-n-propyl ether |
10.313 |
12.219 |
-1.907 |
C2H4S |
Thiirane |
5.037 |
6.910 |
-1.873 |
CH3CH2SH |
ethanethiol |
5.507 |
7.380 |
-1.873 |
C5H10O |
3-Pentanone |
8.058 |
9.930 |
-1.872 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.639 |
6.499 |
-1.860 |
CH3CH2SH |
ethanethiol |
5.544 |
7.380 |
-1.836 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.672 |
6.499 |
-1.827 |
CH3CH2CH2CN |
Butanenitrile |
6.588 |
8.400 |
-1.812 |
CHCCH2CH3 |
1-Butyne |
5.602 |
7.410 |
-1.808 |
CF2Cl2 |
difluorodichloromethane |
4.565 |
6.370 |
-1.806 |
CH2ClCH2OH |
2-Chloroethanol |
5.088 |
6.880 |
-1.792 |
P |
Phosphorus atom |
1.840 |
3.630 |
-1.790 |
C4H4O |
Furan |
5.452 |
7.230 |
-1.778 |
C4H10O |
Methyl propyl ether |
7.083 |
8.860 |
-1.777 |
NH2CH2CH2CH3 |
1-Propanamine |
5.939 |
7.700 |
-1.761 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.211 |
7.969 |
-1.758 |
Br2 |
Bromine diatomic |
4.685 |
6.431 |
-1.746 |
C5H8O |
Cyclopentanone |
7.509 |
9.250 |
-1.741 |
BrCN |
Cyanogen bromide |
4.107 |
5.824 |
-1.716 |
CH3Br |
methyl bromide |
3.913 |
5.610 |
-1.697 |
C2H5Br |
Ethyl bromide |
5.594 |
7.280 |
-1.686 |
H2Se |
Hydrogen selenide |
3.089 |
4.770 |
-1.681 |
C3H4N2 |
1H-Imidazole |
5.444 |
7.090 |
-1.646 |
CH2CHCHO |
Acrolein |
4.792 |
6.379 |
-1.587 |
CH3CCH |
propyne |
3.970 |
5.550 |
-1.580 |
C4H10O |
1-Butanol |
7.000 |
8.570 |
-1.569 |
CH2CHCH2CH3 |
1-Butene |
6.266 |
7.830 |
-1.564 |
CH3CH2COOH |
Propanoic Acid |
5.405 |
6.960 |
-1.555 |
C4H2 |
Diacetylene |
5.269 |
6.811 |
-1.542 |
C4H8O2 |
Ethyl acetate |
7.089 |
8.620 |
-1.530 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.536 |
8.049 |
-1.513 |
CH3CH2CH2CH3 |
Butane |
6.516 |
8.020 |
-1.503 |
C3H7ONO |
Propyl nitrite |
6.998 |
8.500 |
-1.502 |
AsH3 |
Arsine |
3.985 |
5.468 |
-1.483 |
CF3Br |
Bromotrifluoromethane |
4.168 |
5.650 |
-1.482 |
H2S |
Hydrogen sulfide |
2.164 |
3.631 |
-1.467 |
CH3Cl |
Methyl chloride |
2.956 |
4.416 |
-1.460 |
CH2CHCHO |
Acrolein |
4.942 |
6.379 |
-1.437 |
OCS |
Carbonyl sulfide |
3.662 |
5.090 |
-1.428 |
CF3Cl |
Methane, chlorotrifluoro- |
3.222 |
4.650 |
-1.428 |
SiH4 |
Silane |
3.352 |
4.777 |
-1.425 |
HBr |
hydrogen bromide |
2.220 |
3.616 |
-1.395 |
CH2CO |
Ketene |
3.026 |
4.400 |
-1.374 |
CH2CHCH3 |
Propene |
4.645 |
5.990 |
-1.345 |
HCOOC2H5 |
Ethyl formate |
5.535 |
6.880 |
-1.345 |
CH3CH2CHO |
Propanal |
5.008 |
6.350 |
-1.342 |
C2H2 |
Acetylene |
2.156 |
3.487 |
-1.331 |
CH3SH |
Methanethiol |
3.877 |
5.186 |
-1.309 |
SeF6 |
Selenium hexafluoride |
4.037 |
5.320 |
-1.282 |
C3H6O3 |
1,3,5-Trioxane |
5.740 |
7.020 |
-1.279 |
C3H6 |
Cyclopropane |
4.371 |
5.640 |
-1.269 |
CH3COCH3 |
Acetone |
5.002 |
6.270 |
-1.267 |
C2H5CN |
ethyl cyanide |
4.976 |
6.240 |
-1.264 |
HCl |
Hydrogen chloride |
1.254 |
2.515 |
-1.261 |
CH3OCH3 |
Dimethyl ether |
3.906 |
5.160 |
-1.254 |
C3H7OH |
1-Propanol |
5.419 |
6.670 |
-1.251 |
N2H4 |
Hydrazine |
2.211 |
3.460 |
-1.249 |
C2H4 |
Ethylene |
2.946 |
4.188 |
-1.242 |
CH3CH2OH |
Ethanol |
3.889 |
5.112 |
-1.224 |
PH3 |
Phosphine |
3.051 |
4.237 |
-1.185 |
CH2CCH2 |
allene |
4.511 |
5.690 |
-1.179 |
CHONH2 |
formamide |
2.914 |
4.080 |
-1.166 |
CHONH2 |
formamide |
2.914 |
4.080 |
-1.165 |
C2N2 |
Cyanogen |
3.854 |
5.015 |
-1.160 |
O3 |
Ozone |
1.930 |
3.079 |
-1.149 |
CF3CHF2 |
pentafluoroethane |
3.489 |
4.623 |
-1.135 |
CH3NO2 |
Methane, nitro- |
3.666 |
4.800 |
-1.133 |
C2H4O |
Ethylene oxide |
3.360 |
4.431 |
-1.071 |
SO2 |
Sulfur dioxide |
2.849 |
3.882 |
-1.033 |
SF6 |
Sulfur Hexafluoride |
3.487 |
4.490 |
-1.003 |
SO3 |
Sulfur trioxide |
3.302 |
4.297 |
-0.996 |
C3H8 |
Propane |
4.950 |
5.921 |
-0.972 |
CH3NH2 |
methyl amine |
2.802 |
3.754 |
-0.951 |
B2H6 |
Diborane |
4.167 |
5.115 |
-0.949 |
NO2 |
Nitrogen dioxide |
1.974 |
2.910 |
-0.936 |
F2SO |
Thionyl Fluoride |
2.992 |
3.927 |
-0.935 |
HCOOH |
Formic acid |
2.395 |
3.319 |
-0.925 |
C3F6 |
hexafluoropropene |
4.935 |
5.838 |
-0.904 |
C2H6 |
Ethane |
3.323 |
4.226 |
-0.903 |
CH3OH |
Methyl alcohol |
2.311 |
3.210 |
-0.899 |
GeF4 |
Germanium tetrafluoride |
3.156 |
4.050 |
-0.894 |
NH3 |
Ammonia |
1.210 |
2.103 |
-0.893 |
HCOOH |
Formic acid |
2.440 |
3.319 |
-0.880 |
CH3CN |
Acetonitrile |
3.402 |
4.280 |
-0.877 |
N2O |
Nitrous oxide |
2.122 |
2.998 |
-0.876 |
NF3 |
Nitrogen trifluoride |
1.942 |
2.810 |
-0.867 |
HCN |
Hydrogen cyanide |
1.748 |
2.593 |
-0.845 |
H2CO |
Formaldehyde |
1.935 |
2.770 |
-0.835 |
CHF3 |
Methane, trifluoro- |
1.968 |
2.801 |
-0.833 |
C2H6 |
Ethane |
3.395 |
4.226 |
-0.831 |
CH2F2 |
Methane, difluoro- |
1.934 |
2.761 |
-0.827 |
CH3CHO |
Acetaldehyde |
3.510 |
4.278 |
-0.768 |
BF3 |
Borane, trifluoro- |
1.674 |
2.420 |
-0.746 |
H2O |
Water |
0.757 |
1.501 |
-0.744 |
PF5 |
Phosphorus pentafluoride |
2.933 |
3.650 |
-0.717 |
CO2 |
Carbon dioxide |
1.844 |
2.507 |
-0.664 |
CH3F |
Methyl fluoride |
1.892 |
2.540 |
-0.648 |
CH4 |
Methane |
1.833 |
2.448 |
-0.615 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
GeH4 |
Germane |
4.195 |
4.770 |
-0.575 |
NO |
Nitric oxide |
1.127 |
1.698 |
-0.571 |
CO |
Carbon monoxide |
1.416 |
1.953 |
-0.538 |
O2 |
Oxygen diatomic |
1.033 |
1.562 |
-0.528 |
N2 |
Nitrogen diatomic |
1.269 |
1.710 |
-0.441 |
H2 |
Hydrogen diatomic |
0.376 |
0.787 |
-0.412 |
F2 |
Fluorine diatomic |
0.774 |
1.160 |
-0.386 |
HF |
Hydrogen fluoride |
0.424 |
0.800 |
-0.376 |
N2 |
Nitrogen diatomic |
2.022 |
1.710 |
0.312 |
C10H8 |
Azulene |
15.956 |
15.520 |
0.436 |
K |
Potassium atom |
51.910 |
43.400 |
8.510 |
CaO |
Calcium monoxide |
12.486 |
2.841 |
9.646 |