species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.395 |
|
|
C60 |
Buckminsterfullerene |
72.955 |
79.000 |
-6.045 |
ClF3 |
Chlorine trifluoride |
2.937 |
7.483 |
-4.546 |
SiH3Cl |
chlorosilane |
4.821 |
9.113 |
-4.292 |
ClF3 |
Chlorine trifluoride |
3.533 |
7.483 |
-3.950 |
TiCl4 |
Titanium tetrachloride |
11.133 |
15.001 |
-3.868 |
PBr3 |
Phosphorus tribromide |
10.822 |
14.380 |
-3.557 |
C6H5Br |
bromobenzene |
11.175 |
14.700 |
-3.525 |
C16H10 |
Pyrene |
26.273 |
29.720 |
-3.447 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.557 |
10.000 |
-3.443 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.615 |
10.000 |
-3.385 |
CHBr3 |
bromoform |
8.541 |
11.840 |
-3.299 |
C14H10 |
Anthracene |
23.847 |
26.700 |
-2.853 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.047 |
17.886 |
-2.839 |
AsCl3 |
Arsenous trichloride |
8.726 |
11.370 |
-2.644 |
CH2Br2 |
dibromomethane |
6.057 |
8.680 |
-2.623 |
CS2 |
Carbon disulfide |
6.195 |
8.749 |
-2.554 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.732 |
10.260 |
-2.528 |
CSe2 |
Carbon diselenide |
8.753 |
11.269 |
-2.517 |
GeCl4 |
Germanium Tetrachloride |
9.999 |
12.490 |
-2.491 |
CCl4 |
Carbon tetrachloride |
7.528 |
10.002 |
-2.474 |
Cl2CS |
Thiophosgene |
7.124 |
9.573 |
-2.449 |
CCl3CHO |
trichloroacetaldehyde |
8.055 |
10.500 |
-2.445 |
BCl3 |
Borane, trichloro- |
6.291 |
8.700 |
-2.409 |
BBr3 |
Boron tribromide |
8.968 |
11.351 |
-2.383 |
CH2CHCHCH2 |
1,3-Butadiene |
6.532 |
8.881 |
-2.349 |
HI |
Hydrogen iodide |
3.202 |
5.453 |
-2.251 |
CH2Cl2 |
Methylene chloride |
4.412 |
6.659 |
-2.247 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.391 |
15.610 |
-2.219 |
Br2 |
Bromine diatomic |
4.219 |
6.431 |
-2.212 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.205 |
8.401 |
-2.196 |
C2H3Br |
vinyl bromide |
5.401 |
7.590 |
-2.189 |
CHCl3 |
Chloroform |
5.947 |
8.129 |
-2.183 |
HCCCl |
Chloroacetylene |
3.920 |
6.070 |
-2.150 |
CH3I |
methyl iodide |
5.194 |
7.325 |
-2.131 |
Li |
Lithium atom |
22.215 |
24.330 |
-2.115 |
CHFCl2 |
fluorodichloromethane |
4.506 |
6.611 |
-2.105 |
CH3CHBrCH3 |
i-propyl bromide |
7.544 |
9.600 |
-2.056 |
Cl2 |
Chlorine diatomic |
2.586 |
4.610 |
-2.024 |
C10H8 |
naphthalene |
15.407 |
17.400 |
-1.993 |
C6H5OCH3 |
Anisole |
11.146 |
13.100 |
-1.953 |
C6H5CHO |
benzaldehyde |
10.893 |
12.800 |
-1.908 |
P |
Phosphorus atom |
1.739 |
3.630 |
-1.891 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.121 |
8.000 |
-1.880 |
CF2Cl2 |
difluorodichloromethane |
4.509 |
6.370 |
-1.862 |
C9H20 |
Nonane |
15.510 |
17.370 |
-1.860 |
C10H22 |
Decane |
17.239 |
19.100 |
-1.860 |
C24H12 |
Coronene |
40.645 |
42.499 |
-1.854 |
BrCN |
Cyanogen bromide |
3.990 |
5.824 |
-1.834 |
N2O4 |
Dinitrogen tetroxide |
4.667 |
6.495 |
-1.827 |
CH3Br |
methyl bromide |
3.784 |
5.610 |
-1.826 |
C6H15N |
triethylamine |
11.604 |
13.380 |
-1.775 |
CF3Br |
Bromotrifluoromethane |
3.905 |
5.650 |
-1.745 |
BeH2 |
beryllium dihydride |
2.596 |
4.340 |
-1.745 |
C6H5CHCH2 |
Styrene |
12.685 |
14.409 |
-1.724 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.796 |
6.499 |
-1.704 |
CH3SCH3 |
Dimethyl sulfide |
5.856 |
7.550 |
-1.694 |
C2H6O2S |
Dimethyl sulfone |
6.707 |
8.401 |
-1.693 |
HBr |
hydrogen bromide |
1.935 |
3.616 |
-1.681 |
C2H4S |
Thiirane |
5.237 |
6.910 |
-1.672 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.828 |
6.499 |
-1.672 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.061 |
13.729 |
-1.669 |
C6H5OH |
phenol |
9.267 |
10.909 |
-1.642 |
CH3CH2CH2Br |
n-propyl bromide |
7.463 |
9.070 |
-1.607 |
C6H5F |
Fluorobenzene |
8.599 |
10.200 |
-1.601 |
C2H5Br |
Ethyl bromide |
5.691 |
7.280 |
-1.589 |
H2Se |
Hydrogen selenide |
3.184 |
4.770 |
-1.586 |
C6H5Cl |
chlorobenzene |
10.277 |
11.861 |
-1.584 |
C3H8O2 |
Methane, dimethoxy- |
6.132 |
7.700 |
-1.567 |
C3F8 |
perfluoropropane |
4.959 |
6.525 |
-1.566 |
CH2ClCH2OH |
2-Chloroethanol |
5.316 |
6.880 |
-1.565 |
C6H4O2 |
parabenzoquinone |
9.678 |
11.229 |
-1.551 |
CH3CH2SH |
ethanethiol |
5.842 |
7.380 |
-1.538 |
CF3Cl |
Methane, chlorotrifluoro- |
3.117 |
4.650 |
-1.533 |
OCS |
Carbonyl sulfide |
3.602 |
5.090 |
-1.488 |
C6H12 |
Cyclohexane |
9.524 |
11.000 |
-1.476 |
C6H12 |
hex-1-ene |
10.182 |
11.650 |
-1.468 |
As4 |
Arsenic tetramer |
15.825 |
17.293 |
-1.468 |
Cl |
Chlorine atom |
0.721 |
2.180 |
-1.459 |
C2H8N2 |
Ethylenediamine |
5.742 |
7.200 |
-1.458 |
C4H5N |
Pyrrole |
6.487 |
7.940 |
-1.453 |
CH3CH2CH2CN |
Butanenitrile |
6.949 |
8.400 |
-1.451 |
C8H18 |
Octane |
13.789 |
15.239 |
-1.451 |
CH3CH2SH |
ethanethiol |
5.937 |
7.380 |
-1.442 |
C6H10O |
cyclohexanone |
9.631 |
11.061 |
-1.430 |
H2S |
Hydrogen sulfide |
2.212 |
3.631 |
-1.418 |
CH2FCl |
fluorochloromethane |
3.098 |
4.509 |
-1.411 |
C5H10O |
3-Pentanone |
8.537 |
9.930 |
-1.393 |
C4H4O |
Furan |
5.837 |
7.230 |
-1.393 |
CH3Cl |
Methyl chloride |
3.028 |
4.416 |
-1.388 |
Si2H6 |
disilane |
8.024 |
9.410 |
-1.386 |
CHCCH2CH3 |
1-Butyne |
6.024 |
7.410 |
-1.386 |
C6H6 |
Benzene |
8.594 |
9.959 |
-1.366 |
C6H5CH3 |
toluene |
10.497 |
11.861 |
-1.364 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.611 |
7.969 |
-1.358 |
C4H10O |
Methyl propyl ether |
7.514 |
8.860 |
-1.346 |
C3H7OC3H7 |
di-n-propyl ether |
10.876 |
12.219 |
-1.343 |
NH2CH2CH2CH3 |
1-Propanamine |
6.367 |
7.700 |
-1.333 |
C3H7NO |
dimethylformamide |
6.497 |
7.809 |
-1.313 |
C5H8O |
Cyclopentanone |
7.937 |
9.250 |
-1.312 |
CHF2Cl |
difluorochloromethane |
3.137 |
4.440 |
-1.302 |
CH2CHCHO |
Acrolein |
5.081 |
6.379 |
-1.298 |
C7H16 |
heptane |
12.073 |
13.371 |
-1.298 |
C4H6O2 |
2,3-Butanedione |
6.915 |
8.201 |
-1.285 |
CH3CCH |
propyne |
4.268 |
5.550 |
-1.282 |
CH3CH2COOH |
Propanoic Acid |
5.679 |
6.960 |
-1.281 |
CH2CHCH2CH2CH3 |
1-pentene |
8.373 |
9.650 |
-1.277 |
C5H11N |
Piperidine |
9.048 |
10.320 |
-1.271 |
CH3COCH2CH3 |
2-Butanone |
6.927 |
8.190 |
-1.263 |
C3H4N2 |
1H-Imidazole |
5.827 |
7.090 |
-1.263 |
C2F6 |
hexafluoroethane |
3.415 |
4.668 |
-1.253 |
HCl |
Hydrogen chloride |
1.263 |
2.515 |
-1.251 |
C3H7OC3H7 |
di-n-propyl ether |
10.974 |
12.219 |
-1.246 |
CF3CHF2 |
pentafluoroethane |
3.405 |
4.623 |
-1.218 |
SF6 |
Sulfur Hexafluoride |
3.274 |
4.490 |
-1.216 |
C5H10 |
Cyclopentane |
7.956 |
9.170 |
-1.214 |
O3 |
Ozone |
1.866 |
3.079 |
-1.213 |
C5H11N |
Piperidine |
9.117 |
10.320 |
-1.203 |
C10H16 |
adamantane |
14.740 |
15.930 |
-1.190 |
C3H7ONO |
Propyl nitrite |
7.312 |
8.500 |
-1.188 |
CH2CHCH2CH2CH3 |
1-pentene |
8.463 |
9.650 |
-1.187 |
CH2CO |
Ketene |
3.231 |
4.400 |
-1.169 |
AsH3 |
Arsine |
4.300 |
5.468 |
-1.168 |
C4H8O2 |
Ethyl acetate |
7.453 |
8.620 |
-1.167 |
CH3SH |
Methanethiol |
4.033 |
5.186 |
-1.154 |
SeF6 |
Selenium hexafluoride |
4.166 |
5.320 |
-1.154 |
Ar |
Argon atom |
0.520 |
1.664 |
-1.144 |
C4H10O |
1-Butanol |
7.426 |
8.570 |
-1.143 |
CH2CHCHO |
Acrolein |
5.239 |
6.379 |
-1.140 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.409 |
4.549 |
-1.140 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.915 |
8.049 |
-1.135 |
C3H7ONO |
Propyl nitrite |
7.380 |
8.500 |
-1.119 |
N2H4 |
Hydrazine |
2.344 |
3.460 |
-1.116 |
HCOOC2H5 |
Ethyl formate |
5.781 |
6.880 |
-1.099 |
C4H2 |
Diacetylene |
5.717 |
6.811 |
-1.094 |
CH2CHCH2CH3 |
1-Butene |
6.745 |
7.830 |
-1.085 |
C2H2 |
Acetylene |
2.409 |
3.487 |
-1.078 |
C3H6O3 |
1,3,5-Trioxane |
5.942 |
7.020 |
-1.077 |
CH3OCH3 |
Dimethyl ether |
4.104 |
5.160 |
-1.056 |
CH3CH2CHO |
Propanal |
5.299 |
6.350 |
-1.051 |
SO2 |
Sulfur dioxide |
2.832 |
3.882 |
-1.050 |
CH3NO2 |
Methane, nitro- |
3.756 |
4.800 |
-1.044 |
CH3CH2CH2CH3 |
Butane |
6.987 |
8.020 |
-1.033 |
C2N2 |
Cyanogen |
3.983 |
5.015 |
-1.031 |
SiH4 |
Silane |
3.749 |
4.777 |
-1.028 |
CH3CONH2 |
Acetamide |
4.650 |
5.670 |
-1.019 |
CH3CH(CH3)CH3 |
Isobutane |
6.998 |
8.009 |
-1.011 |
CH3CH2OH |
Ethanol |
4.103 |
5.112 |
-1.009 |
CHONH2 |
formamide |
3.071 |
4.080 |
-1.009 |
CHONH2 |
formamide |
3.071 |
4.080 |
-1.009 |
NF3 |
Nitrogen trifluoride |
1.807 |
2.810 |
-1.003 |
C2H5CN |
ethyl cyanide |
5.239 |
6.240 |
-1.001 |
SO3 |
Sulfur trioxide |
3.300 |
4.297 |
-0.998 |
C12H10 |
biphenyl |
18.643 |
19.640 |
-0.997 |
GeF4 |
Germanium tetrafluoride |
3.057 |
4.050 |
-0.993 |
C6H5CN |
phenyl cyanide |
10.989 |
11.981 |
-0.992 |
F2SO |
Thionyl Fluoride |
2.942 |
3.927 |
-0.985 |
CH2CHCH3 |
Propene |
5.005 |
5.990 |
-0.984 |
C3H5Cl |
1-Propene, 3-chloro- |
6.419 |
7.400 |
-0.981 |
C2H4 |
Ethylene |
3.210 |
4.188 |
-0.978 |
NO2 |
Nitrogen dioxide |
1.945 |
2.910 |
-0.965 |
C3F6 |
hexafluoropropene |
4.883 |
5.838 |
-0.955 |
C3H6 |
Cyclopropane |
4.694 |
5.640 |
-0.946 |
CH3COCH3 |
Acetone |
5.323 |
6.270 |
-0.946 |
C2H4O |
Ethylene oxide |
3.497 |
4.431 |
-0.934 |
C3H7OH |
1-Propanol |
5.744 |
6.670 |
-0.926 |
C3H7OH |
1-Propanol |
5.753 |
6.670 |
-0.917 |
PF5 |
Phosphorus pentafluoride |
2.736 |
3.650 |
-0.914 |
CHF3 |
Methane, trifluoro- |
1.893 |
2.801 |
-0.908 |
N2O |
Nitrous oxide |
2.119 |
2.998 |
-0.878 |
CH2F2 |
Methane, difluoro- |
1.886 |
2.761 |
-0.875 |
HCOOH |
Formic acid |
2.466 |
3.319 |
-0.854 |
PH3 |
Phosphine |
3.388 |
4.237 |
-0.849 |
CH2CCH2 |
allene |
4.873 |
5.690 |
-0.817 |
CH3OH |
Methyl alcohol |
2.393 |
3.210 |
-0.817 |
HCOOH |
Formic acid |
2.506 |
3.319 |
-0.813 |
CH3NH2 |
methyl amine |
2.961 |
3.754 |
-0.793 |
NH3 |
Ammonia |
1.314 |
2.103 |
-0.789 |
H2CO |
Formaldehyde |
1.988 |
2.770 |
-0.782 |
C6F6 |
hexafluorobenzene |
8.847 |
9.580 |
-0.733 |
HCN |
Hydrogen cyanide |
1.868 |
2.593 |
-0.726 |
H2O |
Water |
0.783 |
1.501 |
-0.718 |
CH3CN |
Acetonitrile |
3.570 |
4.280 |
-0.710 |
B |
Boron atom |
2.324 |
3.030 |
-0.706 |
O2 |
Oxygen diatomic |
0.890 |
1.562 |
-0.672 |
C2H6 |
Ethane |
3.562 |
4.226 |
-0.665 |
CO2 |
Carbon dioxide |
1.851 |
2.507 |
-0.656 |
CH3F |
Methyl fluoride |
1.902 |
2.540 |
-0.638 |
C3H8 |
Propane |
5.315 |
5.921 |
-0.607 |
C2H6 |
Ethane |
3.631 |
4.226 |
-0.595 |
NO |
Nitric oxide |
1.108 |
1.698 |
-0.590 |
O2 |
Oxygen diatomic |
0.973 |
1.562 |
-0.589 |
C2H5F |
fluoroethane |
3.576 |
4.164 |
-0.588 |
C3H2N2 |
Malononitrile |
5.230 |
5.790 |
-0.560 |
CH3CHO |
Acetaldehyde |
3.720 |
4.278 |
-0.558 |
B2H6 |
Diborane |
4.562 |
5.115 |
-0.553 |
FCN |
Cyanogen fluoride |
2.005 |
2.550 |
-0.545 |
F2 |
Fluorine diatomic |
0.650 |
1.160 |
-0.510 |
CH4 |
Methane |
1.950 |
2.448 |
-0.498 |
CO |
Carbon monoxide |
1.504 |
1.953 |
-0.449 |
HF |
Hydrogen fluoride |
0.361 |
0.800 |
-0.439 |
N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
CO |
Carbon monoxide |
1.624 |
1.953 |
-0.329 |
GeH4 |
Germane |
4.446 |
4.770 |
-0.324 |
Ne |
Neon atom |
0.083 |
0.381 |
-0.298 |
B3N3H6 |
borazine |
8.048 |
8.000 |
0.047 |
N2 |
Nitrogen diatomic |
2.160 |
1.710 |
0.450 |
Na |
Sodium atom |
24.687 |
24.110 |
0.578 |
Be |
Beryllium atom |
6.240 |
5.600 |
0.640 |
C10H8 |
Azulene |
16.890 |
15.520 |
1.370 |
CaO |
Calcium monoxide |
6.064 |
2.841 |
3.223 |