species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.968 |
|
|
C60 |
Buckminsterfullerene |
51.839 |
79.000 |
-27.161 |
C24H12 |
Coronene |
28.513 |
42.499 |
-13.987 |
C16H10 |
Pyrene |
17.598 |
29.720 |
-12.122 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.332 |
17.886 |
-11.554 |
C14H10 |
Anthracene |
15.651 |
26.700 |
-11.049 |
C10H22 |
Decane |
8.364 |
19.100 |
-10.736 |
C9H20 |
Nonane |
7.506 |
17.370 |
-9.864 |
TiCl4 |
Titanium tetrachloride |
5.183 |
15.001 |
-9.818 |
As4 |
Arsenic tetramer |
7.701 |
17.293 |
-9.592 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.496 |
15.610 |
-9.114 |
PBr3 |
Phosphorus tribromide |
5.313 |
14.380 |
-9.067 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
3.888 |
12.499 |
-8.612 |
C8H18 |
Octane |
6.648 |
15.239 |
-8.591 |
C6H5Br |
bromobenzene |
6.270 |
14.700 |
-8.430 |
C10H16 |
adamantane |
7.747 |
15.930 |
-8.183 |
P4 |
Phosphorus tetramer |
5.508 |
13.589 |
-8.080 |
C12H10 |
biphenyl |
11.593 |
19.640 |
-8.048 |
GeCl4 |
Germanium Tetrachloride |
4.565 |
12.490 |
-7.925 |
C10H8 |
naphthalene |
9.626 |
17.400 |
-7.774 |
C6H15N |
triethylamine |
5.673 |
13.380 |
-7.707 |
BBr3 |
Boron tribromide |
3.765 |
11.351 |
-7.586 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
3.941 |
11.301 |
-7.359 |
CSe2 |
Carbon diselenide |
3.923 |
11.269 |
-7.347 |
C5H11Cl |
Pentane, 1-chloro- |
4.804 |
12.000 |
-7.196 |
SiH3Cl |
chlorosilane |
2.020 |
9.113 |
-7.094 |
C5H12O |
1-Pentanol |
4.572 |
11.581 |
-7.009 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.018 |
10.000 |
-6.982 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.080 |
10.000 |
-6.920 |
C6H5CHCH2 |
Styrene |
7.564 |
14.409 |
-6.845 |
SiCl4 |
Silane, tetrachloro- |
4.457 |
11.269 |
-6.812 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.945 |
13.729 |
-6.785 |
C3H7OC3H7 |
di-n-propyl ether |
5.437 |
12.219 |
-6.782 |
AsCl3 |
Arsenous trichloride |
4.628 |
11.370 |
-6.742 |
C3H7OC3H7 |
di-n-propyl ether |
5.521 |
12.219 |
-6.698 |
C6H14 |
Hexane |
4.943 |
11.630 |
-6.686 |
C6H12 |
hex-1-ene |
5.061 |
11.650 |
-6.589 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
3.680 |
10.260 |
-6.580 |
PCl3 |
Phosphorus trichloride |
4.210 |
10.634 |
-6.423 |
CH3CHBrCH3 |
i-propyl bromide |
3.250 |
9.600 |
-6.350 |
CCl3CHO |
trichloroacetaldehyde |
4.204 |
10.500 |
-6.296 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
3.831 |
10.120 |
-6.289 |
C6H12 |
Cyclohexane |
4.726 |
11.000 |
-6.274 |
C6H12 |
Cyclohexane |
4.766 |
11.000 |
-6.234 |
CH2Br2 |
dibromomethane |
2.471 |
8.680 |
-6.209 |
C6H5CHO |
benzaldehyde |
6.595 |
12.800 |
-6.205 |
C5H12 |
Propane, 2,2-dimethyl- |
4.040 |
10.240 |
-6.199 |
C6H10 |
1-Hexyne |
4.705 |
10.900 |
-6.196 |
CCl4 |
Carbon tetrachloride |
3.858 |
10.002 |
-6.145 |
Si2H6 |
disilane |
3.267 |
9.410 |
-6.143 |
Cl2CS |
Thiophosgene |
3.463 |
9.573 |
-6.110 |
C2H5SC2H5 |
Diethyl sulfide |
4.464 |
10.549 |
-6.085 |
C5H12O |
Propane, 1-ethoxy- |
4.661 |
10.680 |
-6.018 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
3.914 |
9.879 |
-5.965 |
CS2 |
Carbon disulfide |
2.800 |
8.749 |
-5.949 |
C6H5Cl |
chlorobenzene |
5.915 |
11.861 |
-5.945 |
BCl3 |
Borane, trichloro- |
2.786 |
8.700 |
-5.914 |
CH3CH2CH2Br |
n-propyl bromide |
3.253 |
9.070 |
-5.817 |
CHClCCl2 |
Trichloroethylene |
3.947 |
9.751 |
-5.804 |
C5H12 |
Pentane |
4.097 |
9.879 |
-5.782 |
C5H11N |
Piperidine |
4.626 |
10.320 |
-5.694 |
C5H11N |
Piperidine |
4.641 |
10.320 |
-5.679 |
C5H10O |
3-Pentanone |
4.336 |
9.930 |
-5.593 |
C5H10 |
2-Pentene, (E)- |
4.260 |
9.839 |
-5.579 |
C5H10O |
2-Pentanone |
4.365 |
9.930 |
-5.565 |
CH2CHCH2CH2CH3 |
1-pentene |
4.134 |
9.650 |
-5.516 |
C6H5NH2 |
aniline |
6.103 |
11.581 |
-5.478 |
CH2CHCH2CH2CH3 |
1-pentene |
4.200 |
9.650 |
-5.449 |
ClF3 |
Chlorine trifluoride |
2.036 |
7.483 |
-5.447 |
C6H5NO2 |
Nitrobenzene |
6.859 |
12.259 |
-5.400 |
CH2CHCHCH2 |
1,3-Butadiene |
3.512 |
8.881 |
-5.369 |
C5H10 |
Cyclopentane |
3.884 |
9.170 |
-5.286 |
C6H5CN |
phenyl cyanide |
6.703 |
11.981 |
-5.277 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
4.357 |
9.591 |
-5.234 |
CHCl3 |
Chloroform |
2.913 |
8.129 |
-5.216 |
C6H5OH |
phenol |
5.704 |
10.909 |
-5.205 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
2.961 |
8.161 |
-5.199 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.808 |
8.000 |
-5.192 |
C6H4O2 |
parabenzoquinone |
6.105 |
11.229 |
-5.125 |
C2H3Br |
vinyl bromide |
2.487 |
7.590 |
-5.103 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.311 |
8.401 |
-5.089 |
C5H8O |
Cyclopentanone |
4.168 |
9.250 |
-5.082 |
CH2CHCHCH2 |
1,3-Butadiene |
3.801 |
8.881 |
-5.080 |
C4H10O |
Methyl propyl ether |
3.784 |
8.860 |
-5.076 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.936 |
8.000 |
-5.065 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
2.990 |
8.030 |
-5.041 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
3.119 |
8.150 |
-5.032 |
CFCl3 |
Trichloromonofluoromethane |
3.230 |
8.249 |
-5.019 |
C6H6 |
Benzene |
4.968 |
9.959 |
-4.991 |
C4H4S |
Thiophene |
4.034 |
9.010 |
-4.976 |
C4H10O |
Ethoxy ethane |
3.807 |
8.730 |
-4.922 |
C2H5Br |
Ethyl bromide |
2.380 |
7.280 |
-4.900 |
C4H10O |
2-Butanol, (.+/-.)- |
3.676 |
8.570 |
-4.894 |
CH3SCH3 |
Dimethyl sulfide |
2.665 |
7.550 |
-4.885 |
CH3CH2CH2CN |
Butanenitrile |
3.543 |
8.400 |
-4.857 |
C5H5N |
Pyridine |
4.640 |
9.493 |
-4.853 |
C4H10O |
1-Butanol |
3.725 |
8.570 |
-4.844 |
ClF3 |
Chlorine trifluoride |
2.651 |
7.483 |
-4.832 |
Br2 |
Bromine diatomic |
1.617 |
6.431 |
-4.815 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
3.037 |
7.830 |
-4.793 |
CH3CH2SH |
ethanethiol |
2.600 |
7.380 |
-4.780 |
CH3CH(CH3)CH3 |
Isobutane |
3.239 |
8.009 |
-4.771 |
CH3CH2SH |
ethanethiol |
2.613 |
7.380 |
-4.767 |
CH3CH2CH2CH3 |
Butane |
3.259 |
8.020 |
-4.761 |
CHOCH2CH2CH3 |
Butanal |
3.467 |
8.180 |
-4.712 |
C5H12 |
Butane, 2-methyl- |
4.061 |
8.770 |
-4.708 |
CH3COCH2CH3 |
2-Butanone |
3.492 |
8.190 |
-4.698 |
CH3CH(NH2)CH3 |
2-Propanamine |
3.099 |
7.769 |
-4.670 |
CH2Cl2 |
Methylene chloride |
2.056 |
6.659 |
-4.603 |
NH2CH2CH2CH3 |
1-Propanamine |
3.120 |
7.700 |
-4.580 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
3.348 |
7.880 |
-4.533 |
C4H8O2 |
Ethyl acetate |
4.088 |
8.620 |
-4.532 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.522 |
8.049 |
-4.528 |
C10H8 |
Azulene |
10.995 |
15.520 |
-4.525 |
CHOCHCHCH3 |
2-Butenal |
3.996 |
8.500 |
-4.503 |
CH2CHCH2CH3 |
1-Butene |
3.333 |
7.830 |
-4.497 |
C2H4S |
Thiirane |
2.421 |
6.910 |
-4.488 |
C3H7ONO |
Propyl nitrite |
4.034 |
8.500 |
-4.465 |
CHCCH2CH3 |
1-Butyne |
2.966 |
7.410 |
-4.444 |
CH3CHCHCH3 |
2-Butene, (E)- |
3.452 |
7.880 |
-4.429 |
C4H6O2 |
2,3-Butanedione |
3.785 |
8.201 |
-4.416 |
C4H8O2 |
1,4-Dioxane |
4.023 |
8.430 |
-4.407 |
C3H7ONO |
Propyl nitrite |
4.114 |
8.500 |
-4.385 |
CH3CH2Cl |
Ethyl chloride |
2.214 |
6.590 |
-4.376 |
C4H5N |
Pyrrole |
3.583 |
7.940 |
-4.356 |
HCCCl |
Chloroacetylene |
1.768 |
6.070 |
-4.301 |
CCl2O |
Phosgene |
2.499 |
6.790 |
-4.291 |
CH3CCCH3 |
2-Butyne |
3.198 |
7.480 |
-4.283 |
C3H7NO |
dimethylformamide |
3.540 |
7.809 |
-4.269 |
CHFCl2 |
fluorodichloromethane |
2.350 |
6.611 |
-4.261 |
C3H8O2 |
Methane, dimethoxy- |
3.459 |
7.700 |
-4.241 |
C4H5N |
(E)-2-Butenenitrile |
3.984 |
8.201 |
-4.216 |
CH2ClCH2OH |
2-Chloroethanol |
2.674 |
6.880 |
-4.206 |
C2H3Cl |
Ethene, chloro- |
2.241 |
6.410 |
-4.169 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.801 |
7.969 |
-4.168 |
C3H5Cl |
1-Propene, 3-chloro- |
3.234 |
7.400 |
-4.166 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.368 |
6.499 |
-4.131 |
C5H8 |
Spiropentane |
3.924 |
8.049 |
-4.125 |
CH3Br |
methyl bromide |
1.494 |
5.610 |
-4.116 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.386 |
6.499 |
-4.113 |
C3H8O3 |
1,2,3-Propanetriol |
3.757 |
7.860 |
-4.103 |
BrCN |
Cyanogen bromide |
1.787 |
5.824 |
-4.036 |
C4H4O |
Furan |
3.250 |
7.230 |
-3.980 |
N(CH3)3 |
Trimethylamine |
3.138 |
7.076 |
-3.937 |
C3H4N2 |
1H-Pyrazole |
3.331 |
7.230 |
-3.898 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
4.111 |
8.000 |
-3.889 |
AsH3 |
Arsine |
1.579 |
5.468 |
-3.889 |
CH3CH2COOH |
Propanoic Acid |
3.087 |
6.960 |
-3.873 |
CF2Cl2 |
difluorodichloromethane |
2.552 |
6.370 |
-3.818 |
CH3CHOHCH3 |
Isopropyl alcohol |
2.867 |
6.670 |
-3.803 |
C3H7OH |
1-Propanol |
2.868 |
6.670 |
-3.801 |
C3H4N2 |
1H-Imidazole |
3.295 |
7.090 |
-3.795 |
C3H7OH |
1-Propanol |
2.884 |
6.670 |
-3.786 |
C4H2 |
Diacetylene |
3.066 |
6.811 |
-3.745 |
CH3CH2CHO |
Propanal |
2.631 |
6.350 |
-3.719 |
HCOOC2H5 |
Ethyl formate |
3.178 |
6.880 |
-3.702 |
H2Se |
Hydrogen selenide |
1.101 |
4.770 |
-3.669 |
CH3COOCH3 |
methyl acetate |
3.196 |
6.811 |
-3.615 |
CH2CHCHO |
Acrolein |
2.770 |
6.379 |
-3.610 |
CH3COCH3 |
Acetone |
2.662 |
6.270 |
-3.608 |
CH3CH2NH2 |
Ethylamine |
2.282 |
5.870 |
-3.588 |
CF3Br |
Bromotrifluoromethane |
2.069 |
5.650 |
-3.582 |
C2H6O2S |
Dimethyl sulfone |
4.836 |
8.401 |
-3.565 |
C2H5CN |
ethyl cyanide |
2.679 |
6.240 |
-3.561 |
CH2CHCH3 |
Propene |
2.471 |
5.990 |
-3.518 |
CH2CHCHO |
Acrolein |
2.880 |
6.379 |
-3.499 |
C3H8 |
Propane |
2.432 |
5.921 |
-3.490 |
C3H6O3 |
1,3,5-Trioxane |
3.544 |
7.020 |
-3.476 |
B3N3H6 |
borazine |
4.526 |
8.000 |
-3.475 |
CH3CCH |
propyne |
2.099 |
5.550 |
-3.451 |
CH3SH |
Methanethiol |
1.755 |
5.186 |
-3.432 |
Cl2 |
Chlorine diatomic |
1.212 |
4.610 |
-3.398 |
C3H6 |
Cyclopropane |
2.248 |
5.640 |
-3.392 |
GeH4 |
Germane |
1.399 |
4.770 |
-3.371 |
OCS |
Carbonyl sulfide |
1.747 |
5.090 |
-3.343 |
SiH4 |
Silane |
1.465 |
4.777 |
-3.312 |
C2H6O2 |
1,2-Ethanediol |
2.503 |
5.710 |
-3.207 |
CH3NHCH3 |
Dimethylamine |
2.303 |
5.447 |
-3.144 |
CH3CONH2 |
Acetamide |
2.553 |
5.670 |
-3.117 |
HBr |
hydrogen bromide |
0.535 |
3.616 |
-3.081 |
CH3OCH3 |
Dimethyl ether |
2.082 |
5.160 |
-3.077 |
CH3Cl |
Methyl chloride |
1.341 |
4.416 |
-3.075 |
CH2CCH2 |
allene |
2.623 |
5.690 |
-3.067 |
CH3CH2OH |
Ethanol |
2.058 |
5.112 |
-3.055 |
B2H6 |
Diborane |
2.071 |
5.115 |
-3.044 |
BeH2 |
beryllium dihydride |
1.360 |
4.340 |
-2.981 |
N2O4 |
Dinitrogen tetroxide |
3.521 |
6.495 |
-2.973 |
C3F8 |
perfluoropropane |
3.581 |
6.525 |
-2.944 |
CH2FCl |
fluorochloromethane |
1.581 |
4.509 |
-2.928 |
CH3COOH |
Acetic acid |
2.259 |
5.149 |
-2.891 |
C3H2N2 |
Malononitrile |
2.915 |
5.790 |
-2.875 |
PH3 |
Phosphine |
1.366 |
4.237 |
-2.871 |
P |
Phosphorus atom |
0.842 |
3.630 |
-2.788 |
CF3Cl |
Methane, chlorotrifluoro- |
1.862 |
4.650 |
-2.788 |
PF3 |
Phosphorus trifluoride |
1.641 |
4.414 |
-2.773 |
H2S |
Hydrogen sulfide |
0.863 |
3.631 |
-2.768 |
C2N2 |
Cyanogen |
2.251 |
5.015 |
-2.764 |
CH3OCHO |
methyl formate |
2.293 |
5.050 |
-2.757 |
CHF2Cl |
difluorochloromethane |
1.761 |
4.440 |
-2.679 |
CH2CO |
Ketene |
1.731 |
4.400 |
-2.668 |
C2H4 |
Ethylene |
1.550 |
4.188 |
-2.637 |
C2H6 |
Ethane |
1.606 |
4.226 |
-2.621 |
C2H4O |
Ethylene oxide |
1.818 |
4.431 |
-2.613 |
C2H6 |
Ethane |
1.624 |
4.226 |
-2.602 |
CH3NO2 |
Methane, nitro- |
2.229 |
4.800 |
-2.571 |
C6H5OCH3 |
Anisole |
10.601 |
13.100 |
-2.498 |
CH3CHO |
Acetaldehyde |
1.819 |
4.278 |
-2.459 |
CH3CN |
Acetonitrile |
1.829 |
4.280 |
-2.451 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
1.955 |
4.400 |
-2.445 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.135 |
4.549 |
-2.415 |
C3F6 |
hexafluoropropene |
3.432 |
5.838 |
-2.406 |
C2H5F |
fluoroethane |
1.764 |
4.164 |
-2.400 |
C2H2 |
Acetylene |
1.095 |
3.487 |
-2.391 |
CHONH2 |
formamide |
1.693 |
4.080 |
-2.387 |
CHONH2 |
formamide |
1.716 |
4.080 |
-2.364 |
CF3CHF2 |
pentafluoroethane |
2.293 |
4.623 |
-2.331 |
SO2 |
Sulfur dioxide |
1.586 |
3.882 |
-2.296 |
CH3NH2 |
methyl amine |
1.471 |
3.754 |
-2.282 |
C2F6 |
hexafluoroethane |
2.400 |
4.668 |
-2.268 |
GeF4 |
Germanium tetrafluoride |
1.804 |
4.050 |
-2.245 |
SeF6 |
Selenium hexafluoride |
3.122 |
5.320 |
-2.197 |
HCl |
Hydrogen chloride |
0.426 |
2.515 |
-2.088 |
N2H4 |
Hydrazine |
1.384 |
3.460 |
-2.076 |
F2SO |
Thionyl Fluoride |
1.912 |
3.927 |
-2.015 |
O3 |
Ozone |
1.065 |
3.079 |
-2.014 |
CH3OH |
Methyl alcohol |
1.234 |
3.210 |
-1.976 |
HCOOH |
Formic acid |
1.399 |
3.319 |
-1.921 |
HCOOH |
Formic acid |
1.438 |
3.319 |
-1.881 |
SO3 |
Sulfur trioxide |
2.464 |
4.297 |
-1.834 |
H2CO |
Formaldehyde |
0.957 |
2.770 |
-1.812 |
NO2 |
Nitrogen dioxide |
1.164 |
2.910 |
-1.747 |
N2O |
Nitrous oxide |
1.252 |
2.998 |
-1.746 |
SiF4 |
Silicon tetrafluoride |
1.576 |
3.319 |
-1.743 |
CH2F2 |
Methane, difluoro- |
1.068 |
2.761 |
-1.692 |
HCN |
Hydrogen cyanide |
0.903 |
2.593 |
-1.690 |
NF3 |
Nitrogen trifluoride |
1.129 |
2.810 |
-1.681 |
CHF3 |
Methane, trifluoro- |
1.145 |
2.801 |
-1.656 |
CF4 |
Carbon tetrafluoride |
1.187 |
2.824 |
-1.637 |
CH4 |
Methane |
0.823 |
2.448 |
-1.625 |
CH3F |
Methyl fluoride |
0.955 |
2.540 |
-1.585 |
SF6 |
Sulfur Hexafluoride |
2.963 |
4.490 |
-1.527 |
PF5 |
Phosphorus pentafluoride |
2.123 |
3.650 |
-1.527 |
BF3 |
Borane, trifluoro- |
0.939 |
2.420 |
-1.481 |
CO2 |
Carbon dioxide |
1.038 |
2.507 |
-1.469 |
FCN |
Cyanogen fluoride |
1.086 |
2.550 |
-1.464 |
NH3 |
Ammonia |
0.660 |
2.103 |
-1.443 |
CO |
Carbon monoxide |
0.693 |
1.953 |
-1.260 |
NO |
Nitric oxide |
0.551 |
1.698 |
-1.147 |
O2 |
Oxygen diatomic |
0.431 |
1.562 |
-1.131 |
O2 |
Oxygen diatomic |
0.470 |
1.562 |
-1.092 |
H2O |
Water |
0.422 |
1.501 |
-1.079 |
N2 |
Nitrogen diatomic |
0.633 |
1.710 |
-1.077 |
CO |
Carbon monoxide |
0.962 |
1.953 |
-0.991 |
N2 |
Nitrogen diatomic |
0.890 |
1.710 |
-0.820 |
MgO |
magnesium oxide |
2.069 |
1.750 |
0.319 |
CaO |
Calcium monoxide |
8.081 |
2.841 |
5.240 |