species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.982 |
|
|
SiH3Cl |
chlorosilane |
4.370 |
9.113 |
-4.744 |
ClF3 |
Chlorine trifluoride |
3.065 |
7.483 |
-4.418 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.946 |
17.886 |
-3.940 |
ClF3 |
Chlorine trifluoride |
3.611 |
7.483 |
-3.873 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.176 |
10.000 |
-3.824 |
C24H12 |
Coronene |
38.886 |
42.499 |
-3.614 |
PBr3 |
Phosphorus tribromide |
10.995 |
14.380 |
-3.385 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.272 |
15.610 |
-3.337 |
PCl3 |
Phosphorus trichloride |
7.569 |
10.634 |
-3.065 |
CHBr3 |
bromoform |
8.801 |
11.840 |
-3.039 |
C9H20 |
Nonane |
14.363 |
17.370 |
-3.007 |
SiCl4 |
Silane, tetrachloro- |
8.270 |
11.269 |
-3.000 |
CH2CHCHCH2 |
1,3-Butadiene |
5.931 |
8.881 |
-2.949 |
GeCl4 |
Germanium Tetrachloride |
9.547 |
12.490 |
-2.944 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.344 |
10.260 |
-2.916 |
CSe2 |
Carbon diselenide |
8.430 |
11.269 |
-2.840 |
AsCl3 |
Arsenous trichloride |
8.562 |
11.370 |
-2.808 |
BCl3 |
Borane, trichloro- |
5.898 |
8.700 |
-2.802 |
CCl3CHO |
trichloroacetaldehyde |
7.708 |
10.500 |
-2.792 |
C6H15N |
triethylamine |
10.634 |
13.380 |
-2.745 |
CCl4 |
Carbon tetrachloride |
7.282 |
10.002 |
-2.721 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.429 |
10.120 |
-2.690 |
CH3C6H4CH3 |
paraxylene |
11.623 |
14.260 |
-2.637 |
Cl2CS |
Thiophosgene |
6.937 |
9.573 |
-2.636 |
TiCl4 |
Titanium tetrachloride |
12.388 |
15.001 |
-2.613 |
CF3CCl3 |
1,1,1-trifluoro-2,2,2-trichloroethane |
7.546 |
10.121 |
-2.575 |
C6H5CHO |
benzaldehyde |
10.279 |
12.800 |
-2.521 |
CH2CHCHCH2 |
1,3-Butadiene |
6.366 |
8.881 |
-2.515 |
C8H18 |
Octane |
12.759 |
15.239 |
-2.481 |
N2 |
Nitrogen diatomic |
-0.723 |
1.710 |
-2.433 |
CH3CHBrCH3 |
i-propyl bromide |
7.169 |
9.600 |
-2.431 |
CS2 |
Carbon disulfide |
6.321 |
8.749 |
-2.427 |
HCCCl |
Chloroacetylene |
3.650 |
6.070 |
-2.420 |
As4 |
Arsenic tetramer |
14.875 |
17.293 |
-2.418 |
BBr3 |
Boron tribromide |
8.935 |
11.351 |
-2.416 |
CHClCCl2 |
Trichloroethylene |
7.358 |
9.751 |
-2.392 |
CH2Br2 |
dibromomethane |
6.289 |
8.680 |
-2.391 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.027 |
8.401 |
-2.374 |
CHCl3 |
Chloroform |
5.762 |
8.129 |
-2.367 |
CH2Cl2 |
Methylene chloride |
4.295 |
6.659 |
-2.365 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.374 |
13.729 |
-2.355 |
C5H12 |
Propane, 2,2-dimethyl- |
7.889 |
10.240 |
-2.350 |
C2H3Br |
vinyl bromide |
5.268 |
7.590 |
-2.322 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.713 |
8.030 |
-2.317 |
CFCl3 |
Trichloromonofluoromethane |
5.934 |
8.249 |
-2.315 |
C6H12 |
hex-1-ene |
9.363 |
11.650 |
-2.288 |
Si2H6 |
disilane |
7.149 |
9.410 |
-2.261 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.900 |
8.150 |
-2.250 |
C7H16 |
heptane |
11.161 |
13.371 |
-2.210 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.961 |
8.161 |
-2.200 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.813 |
8.000 |
-2.187 |
C6H12 |
Cyclohexane |
8.822 |
11.000 |
-2.178 |
C12H10 |
biphenyl |
17.463 |
19.640 |
-2.177 |
BeH2 |
beryllium dihydride |
2.192 |
4.340 |
-2.148 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.734 |
9.879 |
-2.145 |
CHFCl2 |
fluorodichloromethane |
4.471 |
6.611 |
-2.139 |
C2H3Cl |
Ethene, chloro- |
4.295 |
6.410 |
-2.115 |
C3H7OC3H7 |
di-n-propyl ether |
10.106 |
12.219 |
-2.113 |
C5H5N |
Pyridine |
7.409 |
9.493 |
-2.084 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.751 |
7.830 |
-2.079 |
C6H12 |
Cyclohexane |
8.940 |
11.000 |
-2.059 |
C5H12O |
Propane, 1-ethoxy- |
8.628 |
10.680 |
-2.052 |
C6H4O2 |
parabenzoquinone |
9.190 |
11.229 |
-2.040 |
C6H10O |
cyclohexanone |
9.031 |
11.061 |
-2.030 |
C3H7OC3H7 |
di-n-propyl ether |
10.203 |
12.219 |
-2.016 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.990 |
8.000 |
-2.011 |
CH3CH2Cl |
Ethyl chloride |
4.582 |
6.590 |
-2.008 |
CH3SCH3 |
Dimethyl sulfide |
5.547 |
7.550 |
-2.004 |
C2H6O2S |
Dimethyl sulfone |
6.406 |
8.401 |
-1.994 |
CCl2O |
Phosgene |
4.801 |
6.790 |
-1.988 |
C6H6 |
Benzene |
7.988 |
9.959 |
-1.971 |
C5H10O |
3-Pentanone |
7.976 |
9.930 |
-1.954 |
CH3CH2SH |
ethanethiol |
5.459 |
7.380 |
-1.921 |
C5H10O |
2-Pentanone |
8.020 |
9.930 |
-1.910 |
CHCCH2CH3 |
1-Butyne |
5.504 |
7.410 |
-1.906 |
Cl2 |
Chlorine diatomic |
2.705 |
4.610 |
-1.905 |
CH3CH2CH2CN |
Butanenitrile |
6.503 |
8.400 |
-1.897 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.881 |
7.769 |
-1.888 |
C2H4S |
Thiirane |
5.022 |
6.910 |
-1.888 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.612 |
6.499 |
-1.888 |
CH3CH2CH2Br |
n-propyl bromide |
7.183 |
9.070 |
-1.887 |
C5H12 |
Pentane |
7.995 |
9.879 |
-1.884 |
C2H8N2 |
Ethylenediamine |
5.317 |
7.200 |
-1.884 |
CH2CHCH2CH2CH3 |
1-pentene |
7.766 |
9.650 |
-1.883 |
C4H10O |
Methyl propyl ether |
6.988 |
8.860 |
-1.872 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.636 |
6.499 |
-1.864 |
C4H10O |
Methyl propyl ether |
7.009 |
8.860 |
-1.851 |
NH2CH2CH2CH3 |
1-Propanamine |
5.874 |
7.700 |
-1.825 |
CH2ClCH2OH |
2-Chloroethanol |
5.065 |
6.880 |
-1.815 |
C4H4O |
Furan |
5.421 |
7.230 |
-1.808 |
CF2Cl2 |
difluorodichloromethane |
4.563 |
6.370 |
-1.807 |
C5H10 |
Cyclopentane |
7.364 |
9.170 |
-1.806 |
C3H4N2 |
1H-Pyrazole |
5.437 |
7.230 |
-1.793 |
C5H8O |
Cyclopentanone |
7.459 |
9.250 |
-1.790 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.223 |
7.969 |
-1.747 |
BrCN |
Cyanogen bromide |
4.078 |
5.824 |
-1.746 |
CH3COCH2CH3 |
2-Butanone |
6.456 |
8.190 |
-1.734 |
Br2 |
Bromine diatomic |
4.705 |
6.431 |
-1.726 |
C2H5Br |
Ethyl bromide |
5.557 |
7.280 |
-1.724 |
CHOCHCHCH3 |
2-Butenal |
6.781 |
8.500 |
-1.719 |
H2Se |
Hydrogen selenide |
3.054 |
4.770 |
-1.716 |
CH3Br |
methyl bromide |
3.903 |
5.610 |
-1.707 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.177 |
7.880 |
-1.704 |
CH3CCCH3 |
2-Butyne |
5.781 |
7.480 |
-1.700 |
C2H5SC2H5 |
Diethyl sulfide |
8.855 |
10.549 |
-1.694 |
C3H8O2 |
Methane, dimethoxy- |
6.008 |
7.700 |
-1.692 |
P4 |
Phosphorus tetramer |
11.904 |
13.589 |
-1.684 |
C4H4S |
Thiophene |
7.325 |
9.010 |
-1.684 |
C4H2 |
Diacetylene |
5.142 |
6.811 |
-1.668 |
C4H6O2 |
2,3-Butanedione |
6.532 |
8.201 |
-1.668 |
C3H4N2 |
1H-Imidazole |
5.424 |
7.090 |
-1.666 |
C4H10O |
Ethoxy ethane |
7.069 |
8.730 |
-1.661 |
CH3CCH |
propyne |
3.890 |
5.550 |
-1.660 |
CH2CHCH2CH3 |
1-Butene |
6.171 |
7.830 |
-1.659 |
C4H10O |
1-Butanol |
6.920 |
8.570 |
-1.649 |
C6H5CN |
phenyl cyanide |
10.333 |
11.981 |
-1.648 |
C4H10O |
1-Butanol |
6.924 |
8.570 |
-1.645 |
CH3CH2CH2CH3 |
Butane |
6.387 |
8.020 |
-1.633 |
CH2CHCHO |
Acrolein |
4.746 |
6.379 |
-1.633 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.972 |
9.591 |
-1.619 |
C3H7NO |
dimethylformamide |
6.197 |
7.809 |
-1.612 |
CH3CH(CH3)CH3 |
Isobutane |
6.401 |
8.009 |
-1.609 |
CH3CH2CH2CH3 |
Butane |
6.434 |
8.020 |
-1.586 |
CH3CH2COOH |
Propanoic Acid |
5.386 |
6.960 |
-1.574 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.312 |
7.880 |
-1.568 |
C4H8O2 |
Ethyl acetate |
7.056 |
8.620 |
-1.564 |
C4H8O |
Furan, tetrahydro- |
6.320 |
7.880 |
-1.561 |
AsH3 |
Arsine |
3.938 |
5.468 |
-1.530 |
CH3CH2NH2 |
Ethylamine |
4.342 |
5.870 |
-1.528 |
SiH4 |
Silane |
3.254 |
4.777 |
-1.524 |
CH3CH2NH2 |
Ethylamine |
4.347 |
5.870 |
-1.523 |
C4H8O |
Furan, tetrahydro- |
6.370 |
7.880 |
-1.510 |
N2O4 |
Dinitrogen tetroxide |
4.985 |
6.495 |
-1.510 |
CH2CHCHO |
Acrolein |
4.890 |
6.379 |
-1.489 |
CF3Br |
Bromotrifluoromethane |
4.166 |
5.650 |
-1.484 |
H2S |
Hydrogen sulfide |
2.150 |
3.631 |
-1.481 |
CH3Cl |
Methyl chloride |
2.951 |
4.416 |
-1.465 |
C3H7ONO |
Propyl nitrite |
7.038 |
8.500 |
-1.462 |
PF3 |
Phosphorus trifluoride |
2.958 |
4.414 |
-1.457 |
C3F8 |
perfluoropropane |
5.069 |
6.525 |
-1.456 |
C2H4 |
Ethylene |
2.736 |
4.188 |
-1.452 |
CF3Cl |
Methane, chlorotrifluoro- |
3.226 |
4.650 |
-1.424 |
CH2CHCH3 |
Propene |
4.570 |
5.990 |
-1.420 |
CH2FCl |
fluorochloromethane |
3.091 |
4.509 |
-1.418 |
HBr |
hydrogen bromide |
2.198 |
3.616 |
-1.417 |
CH3CH2CHO |
Propanal |
4.959 |
6.350 |
-1.390 |
C3H7ONO |
Propyl nitrite |
7.118 |
8.500 |
-1.382 |
C2H2 |
Acetylene |
2.120 |
3.487 |
-1.367 |
CH3COOCH3 |
methyl acetate |
5.444 |
6.811 |
-1.367 |
OCS |
Carbonyl sulfide |
3.730 |
5.090 |
-1.360 |
HCOOC2H5 |
Ethyl formate |
5.523 |
6.880 |
-1.357 |
CH2CO |
Ketene |
3.052 |
4.400 |
-1.347 |
CH3SH |
Methanethiol |
3.854 |
5.186 |
-1.333 |
C2H5CN |
ethyl cyanide |
4.916 |
6.240 |
-1.324 |
CH3COCH3 |
Acetone |
4.956 |
6.270 |
-1.313 |
CH3COCH3 |
Acetone |
4.956 |
6.270 |
-1.313 |
C3H7OH |
1-Propanol |
5.362 |
6.670 |
-1.308 |
C3H6 |
Cyclopropane |
4.336 |
5.640 |
-1.304 |
C3H7OH |
1-Propanol |
5.371 |
6.670 |
-1.299 |
C3H6O3 |
1,3,5-Trioxane |
5.721 |
7.020 |
-1.298 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.372 |
6.670 |
-1.298 |
CH3OCH3 |
Dimethyl ether |
3.872 |
5.160 |
-1.288 |
CH3CONH2 |
Acetamide |
4.386 |
5.670 |
-1.284 |
C2H4 |
Ethylene |
2.905 |
4.188 |
-1.282 |
HCl |
Hydrogen chloride |
1.252 |
2.515 |
-1.263 |
CH3COOH |
Acetic acid |
3.889 |
5.149 |
-1.261 |
CH3CH2OH |
Ethanol |
3.852 |
5.112 |
-1.261 |
CHF2Cl |
difluorochloromethane |
3.186 |
4.440 |
-1.254 |
SeF6 |
Selenium hexafluoride |
4.070 |
5.320 |
-1.249 |
N2H4 |
Hydrazine |
2.218 |
3.460 |
-1.242 |
CH2CCH2 |
allene |
4.457 |
5.690 |
-1.233 |
PH3 |
Phosphine |
3.006 |
4.237 |
-1.231 |
C2N2 |
Cyanogen |
3.812 |
5.015 |
-1.203 |
O3 |
Ozone |
1.910 |
3.079 |
-1.169 |
CHONH2 |
formamide |
2.932 |
4.080 |
-1.147 |
C2F6 |
hexafluoroethane |
3.529 |
4.668 |
-1.139 |
CF3CHF2 |
pentafluoroethane |
3.487 |
4.623 |
-1.136 |
CH3OCHO |
methyl formate |
3.915 |
5.050 |
-1.135 |
N(CH3)3 |
Trimethylamine |
5.949 |
7.076 |
-1.127 |
CH3COCH3 |
Acetone |
5.144 |
6.270 |
-1.125 |
CH3NO2 |
Methane, nitro- |
3.688 |
4.800 |
-1.112 |
CH3NO2 |
Methane, nitro- |
3.689 |
4.800 |
-1.111 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.446 |
4.549 |
-1.103 |
C2H4O |
Ethylene oxide |
3.352 |
4.431 |
-1.079 |
CH3NHCH3 |
Dimethylamine |
4.376 |
5.447 |
-1.071 |
B2H6 |
Diborane |
4.064 |
5.115 |
-1.051 |
C3H8 |
Propane |
4.889 |
5.921 |
-1.032 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.394 |
4.400 |
-1.006 |
CH3NH2 |
methyl amine |
2.781 |
3.754 |
-0.972 |
SF6 |
Sulfur Hexafluoride |
3.523 |
4.490 |
-0.967 |
SO2 |
Sulfur dioxide |
2.925 |
3.882 |
-0.957 |
C2H6 |
Ethane |
3.289 |
4.226 |
-0.937 |
CH3CN |
Acetonitrile |
3.359 |
4.280 |
-0.920 |
NO2 |
Nitrogen dioxide |
1.994 |
2.910 |
-0.916 |
CH3OH |
Methyl alcohol |
2.295 |
3.210 |
-0.915 |
C3F6 |
hexafluoropropene |
4.929 |
5.838 |
-0.910 |
HCOOH |
Formic acid |
2.410 |
3.319 |
-0.909 |
GeF4 |
Germanium tetrafluoride |
3.155 |
4.050 |
-0.894 |
C5H8 |
Spiropentane |
7.157 |
8.049 |
-0.892 |
NH3 |
Ammonia |
1.211 |
2.103 |
-0.891 |
F2SO |
Thionyl Fluoride |
3.053 |
3.927 |
-0.874 |
C2H6 |
Ethane |
3.355 |
4.226 |
-0.871 |
SO3 |
Sulfur trioxide |
3.431 |
4.297 |
-0.867 |
HCN |
Hydrogen cyanide |
1.732 |
2.593 |
-0.861 |
HCOOH |
Formic acid |
2.460 |
3.319 |
-0.859 |
SiF4 |
Silicon tetrafluoride |
2.471 |
3.319 |
-0.848 |
H2CO |
Formaldehyde |
1.924 |
2.770 |
-0.845 |
CH2F2 |
Methane, difluoro- |
1.922 |
2.761 |
-0.839 |
CHF3 |
Methane, trifluoro- |
1.967 |
2.801 |
-0.834 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
C3H2N2 |
Malononitrile |
4.963 |
5.790 |
-0.827 |
NF3 |
Nitrogen trifluoride |
1.986 |
2.810 |
-0.823 |
CF4 |
Carbon tetrafluoride |
2.002 |
2.824 |
-0.822 |
C6F6 |
hexafluorobenzene |
8.760 |
9.580 |
-0.820 |
CH3CHO |
Acetaldehyde |
3.480 |
4.278 |
-0.798 |
C2H5F |
fluoroethane |
3.397 |
4.164 |
-0.767 |
BF3 |
Borane, trifluoro- |
1.673 |
2.420 |
-0.747 |
H2O |
Water |
0.761 |
1.501 |
-0.740 |
PF5 |
Phosphorus pentafluoride |
2.928 |
3.650 |
-0.722 |
CH3F |
Methyl fluoride |
1.875 |
2.540 |
-0.665 |
GeH4 |
Germane |
4.132 |
4.770 |
-0.638 |
CH4 |
Methane |
1.813 |
2.448 |
-0.635 |
CO2 |
Carbon dioxide |
1.891 |
2.507 |
-0.616 |
O2 |
Oxygen diatomic |
0.962 |
1.562 |
-0.600 |
B3N3H6 |
borazine |
7.406 |
8.000 |
-0.594 |
FCN |
Cyanogen fluoride |
1.961 |
2.550 |
-0.589 |
NO |
Nitric oxide |
1.131 |
1.698 |
-0.567 |
O2 |
Oxygen diatomic |
1.025 |
1.562 |
-0.537 |
CO |
Carbon monoxide |
1.420 |
1.953 |
-0.533 |
N2 |
Nitrogen diatomic |
1.263 |
1.710 |
-0.447 |
F2 |
Fluorine diatomic |
0.783 |
1.160 |
-0.377 |
CO |
Carbon monoxide |
1.647 |
1.953 |
-0.306 |
C18H12 |
Tetracene |
32.068 |
32.270 |
-0.202 |
MgO |
magnesium oxide |
6.200 |
1.750 |
4.450 |
CaO |
Calcium monoxide |
9.259 |
2.841 |
6.418 |