species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.368 |
|
|
K |
Potassium atom |
30.226 |
43.400 |
-13.174 |
ClF3 |
Chlorine trifluoride |
3.744 |
7.483 |
-3.740 |
SiH3Cl |
chlorosilane |
6.023 |
9.113 |
-3.091 |
ClF3 |
Chlorine trifluoride |
4.409 |
7.483 |
-3.075 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.838 |
10.000 |
-2.162 |
BeH2 |
beryllium dihydride |
2.887 |
4.340 |
-1.454 |
TiCl4 |
Titanium tetrachloride |
13.579 |
15.001 |
-1.421 |
CH2CHCHCH2 |
1,3-Butadiene |
7.547 |
8.881 |
-1.334 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.371 |
15.610 |
-1.239 |
N2O4 |
Dinitrogen tetroxide |
5.664 |
6.495 |
-0.831 |
C2H6O2S |
Dimethyl sulfone |
7.578 |
8.401 |
-0.823 |
C5H12 |
Propane, 2,2-dimethyl- |
9.423 |
10.240 |
-0.816 |
CH2CHCHCH2 |
1,3-Butadiene |
8.076 |
8.881 |
-0.805 |
C6H12 |
Cyclohexane |
10.199 |
11.000 |
-0.801 |
PF3 |
Phosphorus trifluoride |
3.628 |
4.414 |
-0.787 |
PBr3 |
Phosphorus tribromide |
13.633 |
14.380 |
-0.747 |
C6H15N |
triethylamine |
12.650 |
13.380 |
-0.730 |
C6H12 |
Cyclohexane |
10.280 |
11.000 |
-0.720 |
HCCCl |
Chloroacetylene |
5.352 |
6.070 |
-0.718 |
CS2 |
Carbon disulfide |
8.035 |
8.749 |
-0.714 |
CSe2 |
Carbon diselenide |
10.569 |
11.269 |
-0.700 |
CH3CHBrCH3 |
i-propyl bromide |
8.943 |
9.600 |
-0.657 |
C2H3Br |
vinyl bromide |
6.935 |
7.590 |
-0.655 |
BCl3 |
Borane, trichloro- |
8.088 |
8.700 |
-0.612 |
C6H10O |
cyclohexanone |
10.451 |
11.061 |
-0.610 |
C9H20 |
Nonane |
16.764 |
17.370 |
-0.606 |
PCl3 |
Phosphorus trichloride |
10.030 |
10.634 |
-0.604 |
C5H10 |
Cyclopentane |
8.571 |
9.170 |
-0.598 |
CH3CH2CH2CN |
Butanenitrile |
7.808 |
8.400 |
-0.592 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.198 |
7.769 |
-0.571 |
C2H4S |
Thiirane |
6.342 |
6.910 |
-0.568 |
CH3CH2Cl |
Ethyl chloride |
6.022 |
6.590 |
-0.568 |
SeF6 |
Selenium hexafluoride |
4.761 |
5.320 |
-0.559 |
Si2H6 |
disilane |
8.876 |
9.410 |
-0.534 |
BrCN |
Cyanogen bromide |
5.291 |
5.824 |
-0.533 |
C5H8O |
Cyclopentanone |
8.721 |
9.250 |
-0.529 |
C4H10O |
Methyl propyl ether |
8.331 |
8.860 |
-0.529 |
NH2CH2CH2CH3 |
1-Propanamine |
7.177 |
7.700 |
-0.523 |
C5H12O |
Propane, 1-ethoxy- |
10.166 |
10.680 |
-0.514 |
C2H3Cl |
Ethene, chloro- |
5.909 |
6.410 |
-0.502 |
AsCl3 |
Arsenous trichloride |
10.876 |
11.370 |
-0.494 |
C5H10O |
3-Pentanone |
9.437 |
9.930 |
-0.493 |
O3 |
Ozone |
2.600 |
3.079 |
-0.480 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.023 |
6.499 |
-0.477 |
CH3SCH3 |
Dimethyl sulfide |
7.076 |
7.550 |
-0.474 |
C3H8O2 |
Methane, dimethoxy- |
7.226 |
7.700 |
-0.474 |
CH3CH2NH2 |
Ethylamine |
5.396 |
5.870 |
-0.473 |
CH3COCH2CH3 |
2-Butanone |
7.720 |
8.190 |
-0.470 |
CHBr3 |
bromoform |
11.378 |
11.840 |
-0.462 |
CH3CH2CH2CH3 |
Butane |
7.559 |
8.020 |
-0.461 |
C2H8N2 |
Ethylenediamine |
6.741 |
7.200 |
-0.459 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.040 |
6.499 |
-0.459 |
CH2Cl2 |
Methylene chloride |
6.203 |
6.659 |
-0.457 |
C4H8O |
Furan, tetrahydro- |
7.426 |
7.880 |
-0.455 |
C4H8O |
Furan, tetrahydro- |
7.430 |
7.880 |
-0.450 |
C5H12 |
Pentane |
9.431 |
9.879 |
-0.449 |
C6H5CHO |
benzaldehyde |
12.353 |
12.800 |
-0.447 |
CH3CH2NH2 |
Ethylamine |
5.424 |
5.870 |
-0.446 |
CH3CH2COOH |
Propanoic Acid |
6.527 |
6.960 |
-0.433 |
CH2CHCHO |
Acrolein |
5.948 |
6.379 |
-0.431 |
CH3OCH3 |
Dimethyl ether |
4.741 |
5.160 |
-0.418 |
C3H6 |
Cyclopropane |
5.223 |
5.640 |
-0.417 |
C5H10O |
2-Pentanone |
9.514 |
9.930 |
-0.416 |
CH3Br |
methyl bromide |
5.207 |
5.610 |
-0.403 |
C3H7NO |
dimethylformamide |
7.410 |
7.809 |
-0.399 |
GeCl4 |
Germanium Tetrachloride |
12.098 |
12.490 |
-0.392 |
CH3CH2OH |
Ethanol |
4.724 |
5.112 |
-0.388 |
CH3CH2CH2CH3 |
Butane |
7.633 |
8.020 |
-0.387 |
CH2Br2 |
dibromomethane |
8.294 |
8.680 |
-0.386 |
C2H4O |
Ethylene oxide |
4.046 |
4.431 |
-0.385 |
GeF4 |
Germanium tetrafluoride |
3.668 |
4.050 |
-0.382 |
CH3CH2CHO |
Propanal |
5.967 |
6.350 |
-0.382 |
C6H12 |
hex-1-ene |
11.272 |
11.650 |
-0.378 |
CH3CH(CH3)CH3 |
Isobutane |
7.633 |
8.009 |
-0.377 |
SO3 |
Sulfur trioxide |
3.923 |
4.297 |
-0.374 |
C3H7OC3H7 |
di-n-propyl ether |
11.849 |
12.219 |
-0.370 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.601 |
7.969 |
-0.369 |
CHCCH2CH3 |
1-Butyne |
7.053 |
7.410 |
-0.357 |
SO2 |
Sulfur dioxide |
3.526 |
3.882 |
-0.356 |
C4H10O |
Ethoxy ethane |
8.379 |
8.730 |
-0.351 |
SiH4 |
Silane |
4.427 |
4.777 |
-0.351 |
Cl2CS |
Thiophosgene |
9.223 |
9.573 |
-0.350 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.053 |
8.401 |
-0.348 |
CH3CH2SH |
ethanethiol |
7.034 |
7.380 |
-0.345 |
CCl3CHO |
trichloroacetaldehyde |
10.157 |
10.500 |
-0.343 |
C3H7ONO |
Propyl nitrite |
8.160 |
8.500 |
-0.340 |
C4H6O2 |
2,3-Butanedione |
7.863 |
8.201 |
-0.338 |
C5H5N |
Pyridine |
9.163 |
9.493 |
-0.330 |
CH3CCH |
propyne |
5.222 |
5.550 |
-0.328 |
CHOCHCHCH3 |
2-Butenal |
8.172 |
8.500 |
-0.328 |
CH3COOH |
Acetic acid |
4.823 |
5.149 |
-0.326 |
C8H18 |
Octane |
14.915 |
15.239 |
-0.325 |
SF6 |
Sulfur Hexafluoride |
4.166 |
4.490 |
-0.324 |
N2H4 |
Hydrazine |
3.137 |
3.460 |
-0.323 |
CCl2O |
Phosgene |
6.471 |
6.790 |
-0.319 |
C4H10O |
1-Butanol |
8.251 |
8.570 |
-0.318 |
H2CO |
Formaldehyde |
2.454 |
2.770 |
-0.315 |
CH2CO |
Ketene |
4.090 |
4.400 |
-0.310 |
C4H10O |
1-Butanol |
8.260 |
8.570 |
-0.310 |
CH2F2 |
Methane, difluoro- |
2.452 |
2.761 |
-0.309 |
CH3CH2SH |
ethanethiol |
7.071 |
7.380 |
-0.308 |
H2Se |
Hydrogen selenide |
4.463 |
4.770 |
-0.307 |
P4 |
Phosphorus tetramer |
13.283 |
13.589 |
-0.306 |
HBr |
hydrogen bromide |
3.310 |
3.616 |
-0.306 |
CHFCl2 |
fluorodichloromethane |
6.306 |
6.611 |
-0.304 |
NO2 |
Nitrogen dioxide |
2.606 |
2.910 |
-0.304 |
C2N2 |
Cyanogen |
4.715 |
5.015 |
-0.300 |
NF3 |
Nitrogen trifluoride |
2.512 |
2.810 |
-0.297 |
C7H16 |
heptane |
13.077 |
13.371 |
-0.293 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.590 |
9.879 |
-0.289 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.592 |
7.880 |
-0.288 |
H2O |
Water |
1.218 |
1.501 |
-0.283 |
H2S |
Hydrogen sulfide |
3.360 |
3.631 |
-0.271 |
N2O |
Nitrous oxide |
2.728 |
2.998 |
-0.270 |
HCOOC2H5 |
Ethyl formate |
6.611 |
6.880 |
-0.269 |
AsH3 |
Arsine |
5.199 |
5.468 |
-0.269 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.992 |
10.260 |
-0.269 |
CH3CCCH3 |
2-Butyne |
7.214 |
7.480 |
-0.266 |
CH3OH |
Methyl alcohol |
2.945 |
3.210 |
-0.264 |
F2SO |
Thionyl Fluoride |
3.666 |
3.927 |
-0.261 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.290 |
4.549 |
-0.259 |
C2H4 |
Ethylene |
3.929 |
4.188 |
-0.259 |
C4H4O |
Furan |
6.972 |
7.230 |
-0.258 |
C2H4 |
Ethylene |
3.931 |
4.188 |
-0.257 |
C2H5CN |
ethyl cyanide |
5.987 |
6.240 |
-0.253 |
B2H6 |
Diborane |
4.863 |
5.115 |
-0.252 |
CH3COOCH3 |
methyl acetate |
6.559 |
6.811 |
-0.251 |
CH3COCH3 |
Acetone |
6.019 |
6.270 |
-0.251 |
CH3COCH3 |
Acetone |
6.019 |
6.270 |
-0.251 |
CH2CHCHO |
Acrolein |
6.128 |
6.379 |
-0.251 |
C3H7OC3H7 |
di-n-propyl ether |
11.969 |
12.219 |
-0.251 |
Cl2 |
Chlorine diatomic |
4.360 |
4.610 |
-0.250 |
C4H8O2 |
Ethyl acetate |
8.370 |
8.620 |
-0.250 |
C4H8O2 |
Ethyl acetate |
8.371 |
8.620 |
-0.249 |
C3H4N2 |
1H-Pyrazole |
6.983 |
7.230 |
-0.247 |
CH3NO2 |
Methane, nitro- |
4.555 |
4.800 |
-0.244 |
CH3NO2 |
Methane, nitro- |
4.556 |
4.800 |
-0.244 |
CH3OCHO |
methyl formate |
4.807 |
5.050 |
-0.243 |
CH2ClCH2OH |
2-Chloroethanol |
6.641 |
6.880 |
-0.239 |
CHF3 |
Methane, trifluoro- |
2.562 |
2.801 |
-0.239 |
As4 |
Arsenic tetramer |
17.059 |
17.293 |
-0.234 |
NH3 |
Ammonia |
1.872 |
2.103 |
-0.231 |
SiF4 |
Silicon tetrafluoride |
3.089 |
3.319 |
-0.230 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.652 |
7.880 |
-0.229 |
CHONH2 |
formamide |
3.854 |
4.080 |
-0.225 |
BF3 |
Borane, trifluoro- |
2.198 |
2.420 |
-0.222 |
CF3CHF2 |
pentafluoroethane |
4.403 |
4.623 |
-0.220 |
C6H4O2 |
parabenzoquinone |
11.012 |
11.229 |
-0.218 |
CH2CHCH2CH3 |
1-Butene |
7.613 |
7.830 |
-0.217 |
OCS |
Carbonyl sulfide |
4.874 |
5.090 |
-0.216 |
CH3Cl |
Methyl chloride |
4.200 |
4.416 |
-0.216 |
C3H7OH |
1-Propanol |
6.456 |
6.670 |
-0.214 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.819 |
8.030 |
-0.211 |
CH2CHCH3 |
Propene |
5.784 |
5.990 |
-0.205 |
CH2FCl |
fluorochloromethane |
4.304 |
4.509 |
-0.205 |
HCOOH |
Formic acid |
3.116 |
3.319 |
-0.203 |
C3H7OH |
1-Propanol |
6.467 |
6.670 |
-0.203 |
CF3Br |
Bromotrifluoromethane |
5.448 |
5.650 |
-0.202 |
CH2CHCH2CH2CH3 |
1-pentene |
9.449 |
9.650 |
-0.201 |
C3H7ONO |
Propyl nitrite |
8.310 |
8.500 |
-0.190 |
CF3Cl |
Methane, chlorotrifluoro- |
4.461 |
4.650 |
-0.189 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.212 |
4.400 |
-0.188 |
O2 |
Oxygen diatomic |
1.375 |
1.562 |
-0.187 |
C2H2 |
Acetylene |
3.300 |
3.487 |
-0.186 |
C2H5Br |
Ethyl bromide |
7.095 |
7.280 |
-0.186 |
CF4 |
Carbon tetrafluoride |
2.643 |
2.824 |
-0.181 |
CH3F |
Methyl fluoride |
2.366 |
2.540 |
-0.174 |
HD |
Deuterium hydride |
0.618 |
0.791 |
-0.172 |
HCN |
Hydrogen cyanide |
2.422 |
2.593 |
-0.171 |
H2 |
Hydrogen diatomic |
0.618 |
0.787 |
-0.169 |
C3F8 |
perfluoropropane |
6.358 |
6.525 |
-0.167 |
D2 |
Deuterium diatomic |
0.618 |
0.783 |
-0.165 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.507 |
6.670 |
-0.163 |
C2H6 |
Ethane |
4.067 |
4.226 |
-0.159 |
CH3C6H4CH3 |
paraxylene |
14.104 |
14.260 |
-0.156 |
C2F6 |
hexafluoroethane |
4.515 |
4.668 |
-0.153 |
HCOOH |
Formic acid |
3.168 |
3.319 |
-0.151 |
CH3NH2 |
methyl amine |
3.603 |
3.754 |
-0.151 |
C3H6O3 |
1,3,5-Trioxane |
6.870 |
7.020 |
-0.149 |
C4H5N |
Pyrrole |
7.790 |
7.940 |
-0.149 |
C2H6 |
Ethane |
4.080 |
4.226 |
-0.146 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.016 |
8.161 |
-0.145 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.980 |
10.120 |
-0.139 |
HCl |
Hydrogen chloride |
2.378 |
2.515 |
-0.136 |
O2 |
Oxygen diatomic |
1.432 |
1.562 |
-0.130 |
CH3CONH2 |
Acetamide |
5.541 |
5.670 |
-0.128 |
HF |
Hydrogen fluoride |
0.676 |
0.800 |
-0.125 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.770 |
17.886 |
-0.116 |
CH3CH2CH2Br |
n-propyl bromide |
8.958 |
9.070 |
-0.112 |
SiCl4 |
Silane, tetrachloro- |
11.160 |
11.269 |
-0.109 |
NO |
Nitric oxide |
1.591 |
1.698 |
-0.107 |
CO2 |
Carbon dioxide |
2.400 |
2.507 |
-0.107 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.895 |
8.000 |
-0.106 |
C3H4N2 |
1H-Imidazole |
6.988 |
7.090 |
-0.101 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.051 |
8.150 |
-0.099 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.493 |
9.591 |
-0.097 |
CF3CCl3 |
1,1,1-trifluoro-2,2,2-trichloroethane |
10.029 |
10.121 |
-0.092 |
F2 |
Fluorine diatomic |
1.074 |
1.160 |
-0.087 |
CO |
Carbon monoxide |
1.869 |
1.953 |
-0.084 |
PF5 |
Phosphorus pentafluoride |
3.570 |
3.650 |
-0.080 |
CH4 |
Methane |
2.372 |
2.448 |
-0.076 |
C3H8 |
Propane |
5.847 |
5.921 |
-0.074 |
CH3CN |
Acetonitrile |
4.222 |
4.280 |
-0.057 |
Br2 |
Bromine diatomic |
6.378 |
6.431 |
-0.053 |
H2+ |
Hydrogen cation |
0.416 |
0.469 |
-0.053 |
C2H5F |
fluoroethane |
4.115 |
4.164 |
-0.049 |
CH3NHCH3 |
Dimethylamine |
5.415 |
5.447 |
-0.033 |
CHF2Cl |
difluorochloromethane |
4.407 |
4.440 |
-0.032 |
N2 |
Nitrogen diatomic |
1.684 |
1.710 |
-0.026 |
CF2Cl2 |
difluorodichloromethane |
6.351 |
6.370 |
-0.019 |
BBr3 |
Boron tribromide |
11.333 |
11.351 |
-0.018 |
C6H6 |
Benzene |
9.953 |
9.959 |
-0.006 |
PH3 |
Phosphine |
4.248 |
4.237 |
0.011 |
CH3CHO |
Acetaldehyde |
4.291 |
4.278 |
0.013 |
CH3SH |
Methanethiol |
5.204 |
5.186 |
0.018 |
FCN |
Cyanogen fluoride |
2.574 |
2.550 |
0.024 |
CFCl3 |
Trichloromonofluoromethane |
8.280 |
8.249 |
0.031 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.869 |
7.830 |
0.039 |
P |
Phosphorus atom |
3.692 |
3.630 |
0.062 |
CHCl3 |
Chloroform |
8.219 |
8.129 |
0.090 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.100 |
8.000 |
0.100 |
CH2CCH2 |
allene |
5.823 |
5.690 |
0.133 |
CH3COCH3 |
Acetone |
6.426 |
6.270 |
0.156 |
CCl4 |
Carbon tetrachloride |
10.177 |
10.002 |
0.174 |
N(CH3)3 |
Trimethylamine |
7.268 |
7.076 |
0.192 |
CHClCCl2 |
Trichloroethylene |
9.971 |
9.751 |
0.220 |
C4H2 |
Diacetylene |
7.031 |
6.811 |
0.220 |
C4H4S |
Thiophene |
9.233 |
9.010 |
0.223 |
C3F6 |
hexafluoropropene |
6.090 |
5.838 |
0.252 |
C2H5SC2H5 |
Diethyl sulfide |
10.824 |
10.549 |
0.274 |
CO |
Carbon monoxide |
2.253 |
1.953 |
0.300 |
C3H5Cl |
1-Propene, 3-chloro- |
7.717 |
7.400 |
0.317 |
GeH4 |
Germane |
5.113 |
4.770 |
0.343 |
C3H2N2 |
Malononitrile |
6.153 |
5.790 |
0.363 |
C5H8 |
Spiropentane |
8.431 |
8.049 |
0.381 |
C6H5CN |
phenyl cyanide |
12.437 |
11.981 |
0.456 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.401 |
13.729 |
0.671 |
C6F6 |
hexafluorobenzene |
10.253 |
9.580 |
0.672 |
B3N3H6 |
borazine |
8.920 |
8.000 |
0.919 |
C24H12 |
Coronene |
43.464 |
42.499 |
0.965 |
C12H10 |
biphenyl |
20.720 |
19.640 |
1.080 |
CaO |
Calcium monoxide |
5.620 |
2.841 |
2.779 |
N2 |
Nitrogen diatomic |
4.816 |
1.710 |
3.106 |
C18H12 |
Tetracene |
36.312 |
32.270 |
4.043 |
MgO |
magnesium oxide |
6.679 |
1.750 |
4.929 |