species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.355 |
|
|
C60 |
Buckminsterfullerene |
71.670 |
79.000 |
-7.330 |
SiH3Cl |
chlorosilane |
4.652 |
9.113 |
-4.462 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.078 |
12.499 |
-4.421 |
ClF3 |
Chlorine trifluoride |
3.209 |
7.483 |
-4.274 |
ClF3 |
Chlorine trifluoride |
3.651 |
7.483 |
-3.832 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.122 |
11.301 |
-3.179 |
TiCl4 |
Titanium tetrachloride |
11.898 |
15.001 |
-3.103 |
CSe2 |
Carbon diselenide |
8.351 |
11.269 |
-2.918 |
PBr3 |
Phosphorus tribromide |
11.471 |
14.380 |
-2.909 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.982 |
17.886 |
-2.903 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.883 |
15.610 |
-2.727 |
PCl3 |
Phosphorus trichloride |
7.988 |
10.634 |
-2.646 |
CHBr3 |
bromoform |
9.198 |
11.840 |
-2.642 |
C5H12O |
1-Pentanol |
8.940 |
11.581 |
-2.640 |
CH2CHCHCH2 |
1,3-Butadiene |
6.257 |
8.881 |
-2.624 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.741 |
10.260 |
-2.519 |
BCl3 |
Borane, trichloro- |
6.184 |
8.700 |
-2.516 |
AsCl3 |
Arsenous trichloride |
8.870 |
11.370 |
-2.500 |
CS2 |
Carbon disulfide |
6.260 |
8.749 |
-2.489 |
SiCl4 |
Silane, tetrachloro- |
8.789 |
11.269 |
-2.480 |
Cl2CS |
Thiophosgene |
7.232 |
9.573 |
-2.341 |
C10H8 |
naphthalene |
15.072 |
17.400 |
-2.328 |
As4 |
Arsenic tetramer |
14.980 |
17.293 |
-2.313 |
CCl4 |
Carbon tetrachloride |
7.706 |
10.002 |
-2.297 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.831 |
10.120 |
-2.289 |
C10H22 |
Decane |
16.829 |
19.100 |
-2.271 |
HCCCl |
Chloroacetylene |
3.801 |
6.070 |
-2.269 |
C9H20 |
Nonane |
15.121 |
17.370 |
-2.250 |
CH2Cl2 |
Methylene chloride |
4.468 |
6.659 |
-2.192 |
CH2CHCHCH2 |
1,3-Butadiene |
6.696 |
8.881 |
-2.185 |
C5H11Cl |
Pentane, 1-chloro- |
9.829 |
12.000 |
-2.171 |
CH2Br2 |
dibromomethane |
6.515 |
8.680 |
-2.165 |
C6H15N |
triethylamine |
11.241 |
13.380 |
-2.139 |
C2H3Br |
vinyl bromide |
5.464 |
7.590 |
-2.126 |
C6H5OCH3 |
Anisole |
10.978 |
13.100 |
-2.122 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.960 |
8.030 |
-2.070 |
CHCl3 |
Chloroform |
6.068 |
8.129 |
-2.061 |
BBr3 |
Boron tribromide |
9.310 |
11.351 |
-2.041 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.364 |
8.401 |
-2.036 |
CHClCCl2 |
Trichloroethylene |
7.732 |
9.751 |
-2.019 |
C6H5CHO |
benzaldehyde |
10.790 |
12.800 |
-2.010 |
C6H5CHCH2 |
Styrene |
12.412 |
14.409 |
-1.998 |
CFCl3 |
Trichloromonofluoromethane |
6.261 |
8.249 |
-1.989 |
C5H12 |
Propane, 2,2-dimethyl- |
8.257 |
10.240 |
-1.983 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.181 |
8.150 |
-1.969 |
C2H3Cl |
Ethene, chloro- |
4.460 |
6.410 |
-1.950 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.053 |
8.000 |
-1.947 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.239 |
8.161 |
-1.921 |
BeH2 |
beryllium dihydride |
2.422 |
4.340 |
-1.918 |
Cl2 |
Chlorine diatomic |
2.700 |
4.610 |
-1.910 |
CHFCl2 |
fluorodichloromethane |
4.702 |
6.611 |
-1.908 |
C6H5OH |
phenol |
9.056 |
10.909 |
-1.854 |
CH3CH2Cl |
Ethyl chloride |
4.756 |
6.590 |
-1.834 |
C5H5N |
Pyridine |
7.666 |
9.493 |
-1.828 |
C6H5Cl |
chlorobenzene |
10.033 |
11.861 |
-1.828 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.014 |
7.830 |
-1.816 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.917 |
13.729 |
-1.812 |
P |
Phosphorus atom |
1.821 |
3.630 |
-1.809 |
CH3SCH3 |
Dimethyl sulfide |
5.742 |
7.550 |
-1.808 |
C6H12 |
hex-1-ene |
9.849 |
11.650 |
-1.801 |
CCl2O |
Phosgene |
4.998 |
6.790 |
-1.792 |
C6H5NH2 |
aniline |
9.796 |
11.581 |
-1.785 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.099 |
9.879 |
-1.781 |
Si2H6 |
disilane |
7.639 |
9.410 |
-1.771 |
C2H4S |
Thiirane |
5.143 |
6.910 |
-1.767 |
C4H5N |
Pyrrole |
6.186 |
7.940 |
-1.754 |
CH3CH2SH |
ethanethiol |
5.656 |
7.380 |
-1.724 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.280 |
8.000 |
-1.720 |
Br2 |
Bromine diatomic |
4.727 |
6.431 |
-1.705 |
C6H10 |
1-Hexyne |
9.198 |
10.900 |
-1.702 |
C6H6 |
Benzene |
8.258 |
9.959 |
-1.701 |
C6H5CH3 |
toluene |
10.174 |
11.861 |
-1.687 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.828 |
6.499 |
-1.671 |
CH3CH2SH |
ethanethiol |
5.708 |
7.380 |
-1.671 |
C7H16 |
heptane |
11.705 |
13.371 |
-1.666 |
C6H12 |
Cyclohexane |
9.342 |
11.000 |
-1.658 |
C2H6O2S |
Dimethyl sulfone |
6.747 |
8.401 |
-1.653 |
H2Se |
Hydrogen selenide |
3.123 |
4.770 |
-1.647 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.859 |
6.499 |
-1.640 |
CH3Br |
methyl bromide |
3.984 |
5.610 |
-1.626 |
CHCCH2CH3 |
1-Butyne |
5.794 |
7.410 |
-1.616 |
C5H10 |
2-Pentene, (E)- |
8.227 |
9.839 |
-1.612 |
C6H4O2 |
parabenzoquinone |
9.627 |
11.229 |
-1.603 |
C3H4N2 |
1H-Pyrazole |
5.627 |
7.230 |
-1.603 |
C4H4O |
Furan |
5.628 |
7.230 |
-1.602 |
CH2ClCH2OH |
2-Chloroethanol |
5.291 |
6.880 |
-1.590 |
C6H14 |
Hexane |
10.040 |
11.630 |
-1.589 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.183 |
7.769 |
-1.587 |
C6H10O |
cyclohexanone |
9.474 |
11.061 |
-1.587 |
BrCN |
Cyanogen bromide |
4.237 |
5.824 |
-1.586 |
C5H12O |
Propane, 1-ethoxy- |
9.100 |
10.680 |
-1.580 |
C2H8N2 |
Ethylenediamine |
5.624 |
7.200 |
-1.576 |
CH3CH2CH2CN |
Butanenitrile |
6.828 |
8.400 |
-1.572 |
C3H7OC3H7 |
di-n-propyl ether |
10.648 |
12.219 |
-1.572 |
CF2Cl2 |
difluorodichloromethane |
4.803 |
6.370 |
-1.567 |
P4 |
Phosphorus tetramer |
12.041 |
13.589 |
-1.547 |
C5H10O |
3-Pentanone |
8.391 |
9.930 |
-1.539 |
C10H16 |
adamantane |
14.400 |
15.930 |
-1.530 |
C2H5Br |
Ethyl bromide |
5.753 |
7.280 |
-1.527 |
NH2CH2CH2CH3 |
1-Propanamine |
6.176 |
7.700 |
-1.523 |
C24H12 |
Coronene |
40.986 |
42.499 |
-1.513 |
C5H10 |
Cyclopentane |
7.658 |
9.170 |
-1.512 |
C3H8O2 |
Methane, dimethoxy- |
6.188 |
7.700 |
-1.511 |
C5H12 |
Pentane |
8.370 |
9.879 |
-1.510 |
N2O4 |
Dinitrogen tetroxide |
5.019 |
6.495 |
-1.476 |
C5H11N |
Piperidine |
8.846 |
10.320 |
-1.473 |
C4H10O |
Methyl propyl ether |
7.387 |
8.860 |
-1.473 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.510 |
7.969 |
-1.459 |
C5H8O |
Cyclopentanone |
7.793 |
9.250 |
-1.457 |
CH3CCH |
propyne |
4.096 |
5.550 |
-1.454 |
C4H4S |
Thiophene |
7.564 |
9.010 |
-1.446 |
C3H4N2 |
1H-Imidazole |
5.652 |
7.090 |
-1.438 |
H2S |
Hydrogen sulfide |
2.194 |
3.631 |
-1.436 |
AsH3 |
Arsine |
4.042 |
5.468 |
-1.426 |
C5H11N |
Piperidine |
8.898 |
10.320 |
-1.421 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.467 |
7.880 |
-1.413 |
CH3COCH2CH3 |
2-Butanone |
6.785 |
8.190 |
-1.406 |
CH3Cl |
Methyl chloride |
3.020 |
4.416 |
-1.396 |
CH2CHCHO |
Acrolein |
4.984 |
6.379 |
-1.396 |
CH2CHCH2CH3 |
1-Butene |
6.456 |
7.830 |
-1.374 |
HBr |
hydrogen bromide |
2.244 |
3.616 |
-1.371 |
OCS |
Carbonyl sulfide |
3.725 |
5.090 |
-1.365 |
C6H5NO2 |
Nitrobenzene |
10.897 |
12.259 |
-1.362 |
C4H2 |
Diacetylene |
5.466 |
6.811 |
-1.344 |
CHOCH2CH2CH3 |
Butanal |
6.850 |
8.180 |
-1.330 |
C4H10O |
2-Butanol, (.+/-.)- |
7.243 |
8.570 |
-1.327 |
CH3CH(CH3)CH3 |
Isobutane |
6.688 |
8.009 |
-1.322 |
C3H8O2 |
Methane, dimethoxy- |
6.380 |
7.700 |
-1.320 |
CHOCHCHCH3 |
2-Butenal |
7.193 |
8.500 |
-1.307 |
SiH4 |
Silane |
3.472 |
4.777 |
-1.306 |
CH3CCCH3 |
2-Butyne |
6.177 |
7.480 |
-1.303 |
CH3CH2CH2CH3 |
Butane |
6.720 |
8.020 |
-1.300 |
CH2CO |
Ketene |
3.100 |
4.400 |
-1.299 |
CH3CH2COOH |
Propanoic Acid |
5.662 |
6.960 |
-1.298 |
C2H2 |
Acetylene |
2.189 |
3.487 |
-1.298 |
C2H5SC2H5 |
Diethyl sulfide |
9.252 |
10.549 |
-1.297 |
CH3CH2NH2 |
Ethylamine |
4.575 |
5.870 |
-1.295 |
C4H10O |
1-Butanol |
7.280 |
8.570 |
-1.289 |
CF3Br |
Bromotrifluoromethane |
4.368 |
5.650 |
-1.283 |
PF3 |
Phosphorus trifluoride |
3.132 |
4.414 |
-1.282 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.767 |
8.049 |
-1.282 |
CH2FCl |
fluorochloromethane |
3.228 |
4.509 |
-1.282 |
C4H10O |
Ethoxy ethane |
7.453 |
8.730 |
-1.277 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.734 |
8.000 |
-1.267 |
CH2CHCHO |
Acrolein |
5.119 |
6.379 |
-1.260 |
CF3Cl |
Methane, chlorotrifluoro- |
3.398 |
4.650 |
-1.252 |
HCl |
Hydrogen chloride |
1.272 |
2.515 |
-1.243 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.646 |
7.880 |
-1.234 |
CH3SH |
Methanethiol |
3.960 |
5.186 |
-1.227 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.364 |
9.591 |
-1.226 |
C3H8O3 |
1,2,3-Propanetriol |
6.634 |
7.860 |
-1.226 |
CH2CHCH3 |
Propene |
4.767 |
5.990 |
-1.223 |
C2H4 |
Ethylene |
2.993 |
4.188 |
-1.195 |
C4H8O2 |
Ethyl acetate |
7.442 |
8.620 |
-1.178 |
C2H6O2 |
1,2-Ethanediol |
4.533 |
5.710 |
-1.177 |
C3H6 |
Cyclopropane |
4.475 |
5.640 |
-1.165 |
CH3CH2CHO |
Propanal |
5.207 |
6.350 |
-1.143 |
N2H4 |
Hydrazine |
2.331 |
3.460 |
-1.129 |
PH3 |
Phosphine |
3.108 |
4.237 |
-1.129 |
O3 |
Ozone |
1.956 |
3.079 |
-1.124 |
C2H5CN |
ethyl cyanide |
5.144 |
6.240 |
-1.096 |
C4H8O2 |
1,4-Dioxane |
7.336 |
8.430 |
-1.094 |
CH2CCH2 |
allene |
4.602 |
5.690 |
-1.088 |
CHF2Cl |
difluorochloromethane |
3.357 |
4.440 |
-1.083 |
CH3OCH3 |
Dimethyl ether |
4.080 |
5.160 |
-1.080 |
CH3COOCH3 |
methyl acetate |
5.734 |
6.811 |
-1.076 |
HCOOC2H5 |
Ethyl formate |
5.808 |
6.880 |
-1.072 |
CH3CH2OH |
Ethanol |
4.043 |
5.112 |
-1.069 |
CH3COCH3 |
Acetone |
5.203 |
6.270 |
-1.067 |
C4H5N |
(E)-2-Butenenitrile |
7.135 |
8.201 |
-1.065 |
CH3COOH |
Acetic acid |
4.084 |
5.149 |
-1.065 |
CH3CONH2 |
Acetamide |
4.613 |
5.670 |
-1.057 |
C3H7OH |
1-Propanol |
5.628 |
6.670 |
-1.042 |
C3H7OH |
1-Propanol |
5.639 |
6.670 |
-1.031 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.651 |
6.670 |
-1.019 |
C2N2 |
Cyanogen |
3.996 |
5.015 |
-1.018 |
CH3NO2 |
Methane, nitro- |
3.805 |
4.800 |
-0.995 |
CHONH2 |
formamide |
3.088 |
4.080 |
-0.992 |
CHONH2 |
formamide |
3.088 |
4.080 |
-0.991 |
C3H6O3 |
1,3,5-Trioxane |
6.060 |
7.020 |
-0.960 |
C2H4O |
Ethylene oxide |
3.478 |
4.431 |
-0.952 |
CH3OCHO |
methyl formate |
4.109 |
5.050 |
-0.941 |
SO2 |
Sulfur dioxide |
2.962 |
3.882 |
-0.921 |
C2F6 |
hexafluoroethane |
3.755 |
4.668 |
-0.913 |
CF3CHF2 |
pentafluoroethane |
3.711 |
4.623 |
-0.913 |
NO2 |
Nitrogen dioxide |
2.004 |
2.910 |
-0.906 |
SeF6 |
Selenium hexafluoride |
4.418 |
5.320 |
-0.902 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.656 |
4.549 |
-0.893 |
B2H6 |
Diborane |
4.260 |
5.115 |
-0.855 |
CH3NHCH3 |
Dimethylamine |
4.605 |
5.447 |
-0.842 |
CH3NH2 |
methyl amine |
2.912 |
3.754 |
-0.841 |
NH3 |
Ammonia |
1.270 |
2.103 |
-0.833 |
C3H8 |
Propane |
5.089 |
5.921 |
-0.833 |
C2H6 |
Ethane |
3.399 |
4.226 |
-0.828 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.576 |
4.400 |
-0.824 |
HCN |
Hydrogen cyanide |
1.784 |
2.593 |
-0.809 |
CH3OH |
Methyl alcohol |
2.406 |
3.210 |
-0.804 |
N(CH3)3 |
Trimethylamine |
6.275 |
7.076 |
-0.801 |
HCOOH |
Formic acid |
2.530 |
3.319 |
-0.790 |
SO3 |
Sulfur trioxide |
3.522 |
4.297 |
-0.776 |
CH3CN |
Acetonitrile |
3.511 |
4.280 |
-0.769 |
H2CO |
Formaldehyde |
2.008 |
2.770 |
-0.762 |
C2H6 |
Ethane |
3.474 |
4.226 |
-0.752 |
F2SO |
Thionyl Fluoride |
3.183 |
3.927 |
-0.744 |
HCOOH |
Formic acid |
2.590 |
3.319 |
-0.730 |
CH2F2 |
Methane, difluoro- |
2.033 |
2.761 |
-0.728 |
CHF3 |
Methane, trifluoro- |
2.084 |
2.801 |
-0.717 |
NF3 |
Nitrogen trifluoride |
2.094 |
2.810 |
-0.715 |
CF4 |
Carbon tetrafluoride |
2.115 |
2.824 |
-0.709 |
H2O |
Water |
0.796 |
1.501 |
-0.705 |
SF6 |
Sulfur Hexafluoride |
3.787 |
4.490 |
-0.703 |
BF3 |
Borane, trifluoro- |
1.795 |
2.420 |
-0.625 |
CH3CHO |
Acetaldehyde |
3.654 |
4.278 |
-0.624 |
C5H8 |
Spiropentane |
7.436 |
8.049 |
-0.613 |
C2H5F |
fluoroethane |
3.562 |
4.164 |
-0.602 |
SiF4 |
Silicon tetrafluoride |
2.719 |
3.319 |
-0.600 |
CO2 |
Carbon dioxide |
1.908 |
2.507 |
-0.599 |
C3F6 |
hexafluoropropene |
5.247 |
5.838 |
-0.592 |
CH4 |
Methane |
1.866 |
2.448 |
-0.582 |
CH3F |
Methyl fluoride |
1.962 |
2.540 |
-0.578 |
GeF4 |
Germanium tetrafluoride |
3.482 |
4.050 |
-0.568 |
C3H2N2 |
Malononitrile |
5.223 |
5.790 |
-0.567 |
NO |
Nitric oxide |
1.142 |
1.698 |
-0.556 |
O2 |
Oxygen diatomic |
1.034 |
1.562 |
-0.528 |
FCN |
Cyanogen fluoride |
2.030 |
2.550 |
-0.520 |
CO |
Carbon monoxide |
1.442 |
1.953 |
-0.511 |
C5H12 |
Butane, 2-methyl- |
8.287 |
8.770 |
-0.482 |
PF5 |
Phosphorus pentafluoride |
3.190 |
3.650 |
-0.459 |
GeH4 |
Germane |
4.313 |
4.770 |
-0.457 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
F2 |
Fluorine diatomic |
0.778 |
1.160 |
-0.382 |
HF |
Hydrogen fluoride |
0.434 |
0.800 |
-0.367 |
N2 |
Nitrogen diatomic |
1.733 |
1.710 |
0.023 |
C10H8 |
Azulene |
16.379 |
15.520 |
0.859 |
MgO |
magnesium oxide |
6.957 |
1.750 |
5.207 |
CaO |
Calcium monoxide |
11.741 |
2.841 |
8.900 |