species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.296 |
|
|
C60 |
Buckminsterfullerene |
70.902 |
79.000 |
-8.098 |
Li |
Lithium atom |
18.800 |
24.330 |
-5.530 |
SiH3Cl |
chlorosilane |
4.699 |
9.113 |
-4.414 |
C6H5Br |
bromobenzene |
10.322 |
14.700 |
-4.377 |
CHBr3 |
bromoform |
7.526 |
11.840 |
-4.314 |
CSe2 |
Carbon diselenide |
7.254 |
11.269 |
-4.016 |
C16H10 |
Pyrene |
25.857 |
29.720 |
-3.863 |
BBr3 |
Boron tribromide |
7.564 |
11.351 |
-3.787 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.268 |
10.000 |
-3.732 |
ClF3 |
Chlorine trifluoride |
3.801 |
7.483 |
-3.682 |
ClF3 |
Chlorine trifluoride |
3.803 |
7.483 |
-3.680 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.371 |
10.000 |
-3.629 |
CH2Br2 |
dibromomethane |
5.214 |
8.680 |
-3.466 |
PBr3 |
Phosphorus tribromide |
11.082 |
14.380 |
-3.298 |
TiCl4 |
Titanium tetrachloride |
11.713 |
15.001 |
-3.287 |
C14H10 |
Anthracene |
23.422 |
26.700 |
-3.278 |
Na |
Sodium atom |
20.862 |
24.110 |
-3.247 |
Br2 |
Bromine diatomic |
3.307 |
6.431 |
-3.124 |
C2H3Br |
vinyl bromide |
4.704 |
7.590 |
-2.886 |
BCl3 |
Borane, trichloro- |
5.850 |
8.700 |
-2.849 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.776 |
15.610 |
-2.833 |
CH3CHBrCH3 |
i-propyl bromide |
6.841 |
9.600 |
-2.759 |
CH2CHCHCH2 |
1,3-Butadiene |
6.164 |
8.881 |
-2.717 |
CS2 |
Carbon disulfide |
6.038 |
8.749 |
-2.711 |
HCCCl |
Chloroacetylene |
3.493 |
6.070 |
-2.577 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.722 |
10.260 |
-2.538 |
C10H8 |
naphthalene |
14.873 |
17.400 |
-2.527 |
C10H22 |
Decane |
16.645 |
19.100 |
-2.455 |
Cl2CS |
Thiophosgene |
7.137 |
9.573 |
-2.436 |
C9H20 |
Nonane |
14.958 |
17.370 |
-2.412 |
CH3Br |
methyl bromide |
3.227 |
5.610 |
-2.383 |
HBr |
hydrogen bromide |
1.240 |
3.616 |
-2.376 |
BrCN |
Cyanogen bromide |
3.477 |
5.824 |
-2.346 |
CH2Cl2 |
Methylene chloride |
4.326 |
6.659 |
-2.334 |
H2Se |
Hydrogen selenide |
2.439 |
4.770 |
-2.331 |
GeCl4 |
Germanium Tetrachloride |
10.212 |
12.490 |
-2.279 |
CCl4 |
Carbon tetrachloride |
7.741 |
10.002 |
-2.261 |
CH3CH2CH2Br |
n-propyl bromide |
6.811 |
9.070 |
-2.259 |
C6H5OCH3 |
Anisole |
10.865 |
13.100 |
-2.235 |
AsCl3 |
Arsenous trichloride |
9.143 |
11.370 |
-2.227 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.184 |
8.401 |
-2.217 |
C2H5Br |
Ethyl bromide |
5.069 |
7.280 |
-2.211 |
CCl3CHO |
trichloroacetaldehyde |
8.325 |
10.500 |
-2.176 |
C6H5CHCH2 |
Styrene |
12.236 |
14.409 |
-2.173 |
C6H15N |
triethylamine |
11.217 |
13.380 |
-2.162 |
CHCl3 |
Chloroform |
5.987 |
8.129 |
-2.143 |
C6H5CHO |
benzaldehyde |
10.673 |
12.800 |
-2.128 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.602 |
13.729 |
-2.127 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.884 |
8.000 |
-2.117 |
CF3Br |
Bromotrifluoromethane |
3.579 |
5.650 |
-2.071 |
C6H5Cl |
chlorobenzene |
9.797 |
11.861 |
-2.064 |
CHFCl2 |
fluorodichloromethane |
4.550 |
6.611 |
-2.060 |
Cl2 |
Chlorine diatomic |
2.559 |
4.610 |
-2.051 |
C6H5F |
Fluorobenzene |
8.198 |
10.200 |
-2.002 |
C6H5OH |
phenol |
8.918 |
10.909 |
-1.992 |
P |
Phosphorus atom |
1.654 |
3.630 |
-1.976 |
C8H18 |
Octane |
13.277 |
15.239 |
-1.962 |
C6H12 |
hex-1-ene |
9.730 |
11.650 |
-1.920 |
C4H5N |
Pyrrole |
6.056 |
7.940 |
-1.883 |
C6H12 |
Cyclohexane |
9.140 |
11.000 |
-1.860 |
C6H5CH3 |
toluene |
10.008 |
11.861 |
-1.853 |
C24H12 |
Coronene |
40.658 |
42.499 |
-1.842 |
C6H6 |
Benzene |
8.119 |
9.959 |
-1.841 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.688 |
6.499 |
-1.812 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.694 |
6.499 |
-1.806 |
CH3SCH3 |
Dimethyl sulfide |
5.767 |
7.550 |
-1.783 |
AsH3 |
Arsine |
3.687 |
5.468 |
-1.781 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.113 |
17.886 |
-1.772 |
C7H16 |
heptane |
11.602 |
13.371 |
-1.769 |
CHCCH2CH3 |
1-Butyne |
5.658 |
7.410 |
-1.752 |
C2H4S |
Thiirane |
5.164 |
6.910 |
-1.746 |
C2H8N2 |
Ethylenediamine |
5.456 |
7.200 |
-1.744 |
CF2Cl2 |
difluorodichloromethane |
4.639 |
6.370 |
-1.731 |
C4H4O |
Furan |
5.513 |
7.230 |
-1.716 |
Si2H6 |
disilane |
7.705 |
9.410 |
-1.705 |
CH2CHCH2CH2CH3 |
1-pentene |
7.948 |
9.650 |
-1.701 |
CH3CH2SH |
ethanethiol |
5.679 |
7.380 |
-1.701 |
CH2ClCH2OH |
2-Chloroethanol |
5.195 |
6.880 |
-1.685 |
Cl |
Chlorine atom |
0.502 |
2.180 |
-1.678 |
CH3CH2CH2CN |
Butanenitrile |
6.728 |
8.400 |
-1.672 |
CH3CH2SH |
ethanethiol |
5.714 |
7.380 |
-1.665 |
C5H10O |
3-Pentanone |
8.271 |
9.930 |
-1.659 |
C6H10O |
cyclohexanone |
9.410 |
11.061 |
-1.650 |
C6H4O2 |
parabenzoquinone |
9.582 |
11.229 |
-1.648 |
NH2CH2CH2CH3 |
1-Propanamine |
6.068 |
7.700 |
-1.632 |
CH2CHCH2CH2CH3 |
1-pentene |
8.048 |
9.650 |
-1.601 |
C3H7OC3H7 |
di-n-propyl ether |
10.621 |
12.219 |
-1.599 |
CH3CCH |
propyne |
3.960 |
5.550 |
-1.590 |
C4H2 |
Diacetylene |
5.246 |
6.811 |
-1.565 |
C5H10 |
Cyclopentane |
7.606 |
9.170 |
-1.564 |
C10H16 |
adamantane |
14.377 |
15.930 |
-1.553 |
C5H8O |
Cyclopentanone |
7.713 |
9.250 |
-1.537 |
CH3Cl |
Methyl chloride |
2.883 |
4.416 |
-1.533 |
C3H4N2 |
1H-Imidazole |
5.561 |
7.090 |
-1.529 |
H2S |
Hydrogen sulfide |
2.121 |
3.631 |
-1.510 |
C5H11N |
Piperidine |
8.814 |
10.320 |
-1.506 |
CH3COCH2CH3 |
2-Butanone |
6.689 |
8.190 |
-1.501 |
OCS |
Carbonyl sulfide |
3.597 |
5.090 |
-1.493 |
C4H10O |
Methyl propyl ether |
7.372 |
8.860 |
-1.488 |
HCl |
Hydrogen chloride |
1.034 |
2.515 |
-1.480 |
CH2CHCHO |
Acrolein |
4.906 |
6.379 |
-1.473 |
CF3Cl |
Methane, chlorotrifluoro- |
3.180 |
4.650 |
-1.470 |
C3H7OC3H7 |
di-n-propyl ether |
10.754 |
12.219 |
-1.465 |
CH2CHCH2CH3 |
1-Butene |
6.370 |
7.830 |
-1.460 |
C3F8 |
perfluoropropane |
5.072 |
6.525 |
-1.452 |
CH2FCl |
fluorochloromethane |
3.062 |
4.509 |
-1.447 |
C5H11N |
Piperidine |
8.878 |
10.320 |
-1.441 |
C4H6O2 |
2,3-Butanedione |
6.766 |
8.201 |
-1.434 |
C12H10 |
biphenyl |
18.222 |
19.640 |
-1.418 |
Ar |
Argon atom |
0.247 |
1.664 |
-1.417 |
C2H2 |
Acetylene |
2.078 |
3.487 |
-1.409 |
CH3CH(CH3)CH3 |
Isobutane |
6.622 |
8.009 |
-1.388 |
C3H7NO |
dimethylformamide |
6.422 |
7.809 |
-1.387 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.672 |
8.049 |
-1.377 |
CH2CO |
Ketene |
3.023 |
4.400 |
-1.376 |
CH3CH2CH2CH3 |
Butane |
6.650 |
8.020 |
-1.370 |
CH3CH2COOH |
Propanoic Acid |
5.601 |
6.960 |
-1.359 |
C4H10O |
1-Butanol |
7.219 |
8.570 |
-1.350 |
As4 |
Arsenic tetramer |
15.954 |
17.293 |
-1.339 |
CH2CHCHO |
Acrolein |
5.053 |
6.379 |
-1.326 |
N2H4 |
Hydrazine |
2.154 |
3.460 |
-1.306 |
CH2CHCH3 |
Propene |
4.686 |
5.990 |
-1.303 |
SiH4 |
Silane |
3.477 |
4.777 |
-1.300 |
C6H5CN |
phenyl cyanide |
10.682 |
11.981 |
-1.299 |
N2O4 |
Dinitrogen tetroxide |
5.200 |
6.495 |
-1.295 |
CHF2Cl |
difluorochloromethane |
3.161 |
4.440 |
-1.278 |
C2H4 |
Ethylene |
2.928 |
4.188 |
-1.259 |
C3H8O2 |
Methane, dimethoxy- |
6.445 |
7.700 |
-1.254 |
CH3SH |
Methanethiol |
3.951 |
5.186 |
-1.235 |
CH3CH2CHO |
Propanal |
5.117 |
6.350 |
-1.233 |
C3H6 |
Cyclopropane |
4.421 |
5.640 |
-1.219 |
C4H8O2 |
Ethyl acetate |
7.428 |
8.620 |
-1.192 |
O3 |
Ozone |
1.893 |
3.079 |
-1.186 |
C2H5CN |
ethyl cyanide |
5.055 |
6.240 |
-1.185 |
C2F6 |
hexafluoroethane |
3.488 |
4.668 |
-1.180 |
CH2CCH2 |
allene |
4.517 |
5.690 |
-1.173 |
CF3CHF2 |
pentafluoroethane |
3.453 |
4.623 |
-1.171 |
CH3COCH3 |
Acetone |
5.127 |
6.270 |
-1.143 |
C2N2 |
Cyanogen |
3.883 |
5.015 |
-1.132 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.421 |
4.549 |
-1.129 |
CH3CH2OH |
Ethanol |
3.992 |
5.112 |
-1.120 |
C3H7OH |
1-Propanol |
5.567 |
6.670 |
-1.103 |
CH3OCH3 |
Dimethyl ether |
4.059 |
5.160 |
-1.101 |
HCOOC2H5 |
Ethyl formate |
5.792 |
6.880 |
-1.088 |
CHONH2 |
formamide |
2.995 |
4.080 |
-1.085 |
CHONH2 |
formamide |
2.995 |
4.080 |
-1.085 |
C3H7OH |
1-Propanol |
5.586 |
6.670 |
-1.084 |
PH3 |
Phosphine |
3.159 |
4.237 |
-1.078 |
C3H5Cl |
1-Propene, 3-chloro- |
6.324 |
7.400 |
-1.077 |
B |
Boron atom |
1.974 |
3.030 |
-1.056 |
CH3NO2 |
Methane, nitro- |
3.744 |
4.800 |
-1.056 |
NH3 |
Ammonia |
1.050 |
2.103 |
-1.053 |
GeH4 |
Germane |
3.757 |
4.770 |
-1.013 |
NO2 |
Nitrogen dioxide |
1.909 |
2.910 |
-1.002 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.982 |
7.969 |
-0.987 |
C2H4O |
Ethylene oxide |
3.465 |
4.431 |
-0.966 |
C3H7ONO |
Propyl nitrite |
7.554 |
8.500 |
-0.946 |
CH3NH2 |
methyl amine |
2.808 |
3.754 |
-0.946 |
C3H6O3 |
1,3,5-Trioxane |
6.082 |
7.020 |
-0.938 |
B2H6 |
Diborane |
4.189 |
5.115 |
-0.927 |
CHF3 |
Methane, trifluoro- |
1.891 |
2.801 |
-0.909 |
N2O |
Nitrous oxide |
2.094 |
2.998 |
-0.903 |
CH2F2 |
Methane, difluoro- |
1.868 |
2.761 |
-0.893 |
C3H8 |
Propane |
5.031 |
5.921 |
-0.890 |
C2H6 |
Ethane |
3.345 |
4.226 |
-0.881 |
GeF4 |
Germanium tetrafluoride |
3.171 |
4.050 |
-0.879 |
HCN |
Hydrogen cyanide |
1.716 |
2.593 |
-0.877 |
CH3OH |
Methyl alcohol |
2.354 |
3.210 |
-0.856 |
CH3CN |
Acetonitrile |
3.424 |
4.280 |
-0.856 |
HCOOH |
Formic acid |
2.470 |
3.319 |
-0.850 |
H2CO |
Formaldehyde |
1.926 |
2.770 |
-0.844 |
C3F6 |
hexafluoropropene |
5.011 |
5.838 |
-0.827 |
C3H7ONO |
Propyl nitrite |
7.691 |
8.500 |
-0.809 |
C2H6 |
Ethane |
3.426 |
4.226 |
-0.801 |
H2O |
Water |
0.720 |
1.501 |
-0.781 |
HCOOH |
Formic acid |
2.543 |
3.319 |
-0.777 |
NF3 |
Nitrogen trifluoride |
2.085 |
2.810 |
-0.725 |
C2H5F |
fluoroethane |
3.444 |
4.164 |
-0.720 |
C3H2N2 |
Malononitrile |
5.085 |
5.790 |
-0.705 |
CH3CHO |
Acetaldehyde |
3.580 |
4.278 |
-0.698 |
SO2 |
Sulfur dioxide |
3.186 |
3.882 |
-0.696 |
CH3F |
Methyl fluoride |
1.846 |
2.540 |
-0.694 |
CO2 |
Carbon dioxide |
1.843 |
2.507 |
-0.664 |
NO |
Nitric oxide |
1.052 |
1.698 |
-0.646 |
O2 |
Oxygen diatomic |
0.921 |
1.562 |
-0.641 |
CH4 |
Methane |
1.824 |
2.448 |
-0.624 |
FCN |
Cyanogen fluoride |
1.955 |
2.550 |
-0.595 |
C6F6 |
hexafluorobenzene |
8.996 |
9.580 |
-0.585 |
SeF6 |
Selenium hexafluoride |
4.738 |
5.320 |
-0.582 |
F2 |
Fluorine diatomic |
0.587 |
1.160 |
-0.573 |
C2H6O2S |
Dimethyl sulfone |
7.830 |
8.401 |
-0.571 |
CO |
Carbon monoxide |
1.394 |
1.953 |
-0.559 |
N2 |
Nitrogen diatomic |
1.215 |
1.710 |
-0.495 |
HF |
Hydrogen fluoride |
0.305 |
0.800 |
-0.495 |
F2SO |
Thionyl Fluoride |
3.550 |
3.927 |
-0.377 |
B3N3H6 |
borazine |
7.644 |
8.000 |
-0.356 |
Ne |
Neon atom |
0.035 |
0.381 |
-0.346 |
Be |
Beryllium atom |
5.260 |
5.600 |
-0.340 |
CO |
Carbon monoxide |
1.768 |
1.953 |
-0.185 |
PF5 |
Phosphorus pentafluoride |
3.577 |
3.650 |
-0.072 |
SO3 |
Sulfur trioxide |
4.312 |
4.297 |
0.015 |
SF6 |
Sulfur Hexafluoride |
4.780 |
4.490 |
0.290 |
C10H8 |
Azulene |
16.254 |
15.520 |
0.734 |
CaO |
Calcium monoxide |
12.846 |
2.841 |
10.005 |