species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.876 |
|
|
ClF3 |
Chlorine trifluoride |
3.616 |
7.483 |
-3.868 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.207 |
12.499 |
-3.292 |
SiH3Cl |
chlorosilane |
5.889 |
9.113 |
-3.224 |
ClF3 |
Chlorine trifluoride |
4.379 |
7.483 |
-3.104 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.520 |
10.000 |
-2.480 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.620 |
10.000 |
-2.380 |
TiCl4 |
Titanium tetrachloride |
12.641 |
15.001 |
-2.360 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.338 |
11.301 |
-1.962 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.697 |
15.610 |
-1.913 |
C6H5Br |
bromobenzene |
13.034 |
14.700 |
-1.666 |
BeH2 |
beryllium dihydride |
2.835 |
4.340 |
-1.505 |
C6H15N |
triethylamine |
11.939 |
13.380 |
-1.441 |
C2H6O2S |
Dimethyl sulfone |
7.093 |
8.401 |
-1.307 |
CH2CHCHCH2 |
1,3-Butadiene |
7.586 |
8.881 |
-1.295 |
N2O4 |
Dinitrogen tetroxide |
5.205 |
6.495 |
-1.290 |
C5H12 |
Propane, 2,2-dimethyl- |
8.987 |
10.240 |
-1.252 |
C6H12 |
Cyclohexane |
9.802 |
11.000 |
-1.198 |
C10H16 |
adamantane |
14.775 |
15.930 |
-1.155 |
C6H12 |
Cyclohexane |
9.856 |
11.000 |
-1.144 |
C6H10O |
cyclohexanone |
9.922 |
11.061 |
-1.139 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.765 |
17.886 |
-1.121 |
SeF6 |
Selenium hexafluoride |
4.249 |
5.320 |
-1.071 |
BCl3 |
Borane, trichloro- |
7.652 |
8.700 |
-1.048 |
GeCl4 |
Germanium Tetrachloride |
11.446 |
12.490 |
-1.044 |
C3H8O2 |
Methane, dimethoxy- |
6.691 |
7.700 |
-1.009 |
PBr3 |
Phosphorus tribromide |
13.398 |
14.380 |
-0.982 |
PF3 |
Phosphorus trifluoride |
3.440 |
4.414 |
-0.974 |
C5H11N |
Piperidine |
9.349 |
10.320 |
-0.970 |
C5H8O |
Cyclopentanone |
8.290 |
9.250 |
-0.959 |
C5H10O |
3-Pentanone |
8.981 |
9.930 |
-0.949 |
C5H10 |
Cyclopentane |
8.242 |
9.170 |
-0.928 |
C5H11N |
Piperidine |
9.402 |
10.320 |
-0.917 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.859 |
7.769 |
-0.910 |
PCl3 |
Phosphorus trichloride |
9.728 |
10.634 |
-0.906 |
CH3CH2CH2CN |
Butanenitrile |
7.497 |
8.400 |
-0.903 |
C3H7NO |
dimethylformamide |
6.923 |
7.809 |
-0.886 |
C5H10O |
2-Pentanone |
9.045 |
9.930 |
-0.885 |
C5H10O |
2-Pentanone |
9.045 |
9.930 |
-0.885 |
CH3CHBrCH3 |
i-propyl bromide |
8.721 |
9.600 |
-0.879 |
C3H7NO |
dimethylformamide |
6.951 |
7.809 |
-0.858 |
C3H7NO |
dimethylformamide |
6.952 |
7.809 |
-0.857 |
AsCl3 |
Arsenous trichloride |
10.520 |
11.370 |
-0.850 |
C4H4N2O2 |
Uracil |
9.240 |
10.090 |
-0.849 |
CH3COCH2CH3 |
2-Butanone |
7.344 |
8.190 |
-0.846 |
CH3COCH2CH3 |
2-Butanone |
7.345 |
8.190 |
-0.845 |
C3H8O2 |
Methane, dimethoxy- |
6.865 |
7.700 |
-0.835 |
NH2CH2CH2CH3 |
1-Propanamine |
6.866 |
7.700 |
-0.833 |
C2H8N2 |
Ethylenediamine |
6.370 |
7.200 |
-0.830 |
C4H8O2 |
1,4-Dioxane |
7.606 |
8.430 |
-0.825 |
CCl3CHO |
trichloroacetaldehyde |
9.681 |
10.500 |
-0.820 |
CH3CH2COOH |
Propanoic Acid |
6.145 |
6.960 |
-0.815 |
HCCCl |
Chloroacetylene |
5.256 |
6.070 |
-0.814 |
C6H5CHO |
benzaldehyde |
11.994 |
12.800 |
-0.806 |
C5H12 |
Pentane |
9.075 |
9.879 |
-0.804 |
C4H8O |
Furan, tetrahydro- |
7.079 |
7.880 |
-0.801 |
GeF4 |
Germanium tetrafluoride |
3.265 |
4.050 |
-0.785 |
CHOCH2CH2CH3 |
Butanal |
7.405 |
8.180 |
-0.775 |
Si2H6 |
disilane |
8.642 |
9.410 |
-0.768 |
C4H6O2 |
2,3-Butanedione |
7.435 |
8.201 |
-0.766 |
C4H6O2 |
2,3-Butanedione |
7.435 |
8.201 |
-0.766 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.210 |
7.969 |
-0.759 |
C4H8O2 |
Ethyl acetate |
7.882 |
8.620 |
-0.738 |
C4H10O |
2-Butanol, (.+/-.)- |
7.838 |
8.570 |
-0.732 |
C5H10 |
2-Pentene, (E)- |
9.108 |
9.839 |
-0.731 |
C4H10O |
Ethoxy ethane |
8.002 |
8.730 |
-0.727 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.686 |
8.401 |
-0.715 |
CH3CH2CH2CH3 |
Butane |
7.309 |
8.020 |
-0.711 |
C3F8 |
perfluoropropane |
5.817 |
6.525 |
-0.708 |
CH2CHCHCH2 |
1,3-Butadiene |
8.176 |
8.881 |
-0.705 |
C3H8O3 |
1,2,3-Propanetriol |
7.159 |
7.860 |
-0.700 |
CH3CH2Cl |
Ethyl chloride |
5.900 |
6.590 |
-0.690 |
SF6 |
Sulfur Hexafluoride |
3.805 |
4.490 |
-0.685 |
C4H10O |
1-Butanol |
7.886 |
8.570 |
-0.684 |
CH3CH2NH2 |
Ethylamine |
5.197 |
5.870 |
-0.672 |
CHBr3 |
bromoform |
11.169 |
11.840 |
-0.671 |
C4H10O |
1-Butanol |
7.901 |
8.570 |
-0.669 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.833 |
6.499 |
-0.666 |
C3H7ONO |
Propyl nitrite |
7.834 |
8.500 |
-0.666 |
CH3CH(CH3)CH3 |
Isobutane |
7.345 |
8.009 |
-0.664 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.219 |
9.879 |
-0.660 |
SiCl4 |
Silane, tetrachloro- |
10.619 |
11.269 |
-0.650 |
C2H6O2 |
1,2-Ethanediol |
5.062 |
5.710 |
-0.648 |
CH3CH2CH2CH3 |
Butane |
7.372 |
8.020 |
-0.647 |
BrCN |
Cyanogen bromide |
5.177 |
5.824 |
-0.647 |
HCOOC2H5 |
Ethyl formate |
6.233 |
6.880 |
-0.647 |
CH3COOCH3 |
methyl acetate |
6.170 |
6.811 |
-0.640 |
SO3 |
Sulfur trioxide |
3.662 |
4.297 |
-0.636 |
CH3CH2CHO |
Propanal |
5.718 |
6.350 |
-0.632 |
CH3COOH |
Acetic acid |
4.521 |
5.149 |
-0.628 |
C2H3Br |
vinyl bromide |
6.967 |
7.590 |
-0.623 |
C3H6O3 |
1,3,5-Trioxane |
6.404 |
7.020 |
-0.616 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.437 |
8.049 |
-0.613 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.658 |
10.260 |
-0.602 |
CCl2O |
Phosgene |
6.188 |
6.790 |
-0.602 |
CHOCHCHCH3 |
2-Butenal |
7.901 |
8.500 |
-0.599 |
B |
Boron atom |
2.436 |
3.030 |
-0.594 |
CH3OCH3 |
Dimethyl ether |
4.566 |
5.160 |
-0.594 |
CS2 |
Carbon disulfide |
8.156 |
8.749 |
-0.593 |
CH3SCH3 |
Dimethyl sulfide |
6.969 |
7.550 |
-0.581 |
CH2Cl2 |
Methylene chloride |
6.085 |
6.659 |
-0.575 |
CH3CH2OH |
Ethanol |
4.544 |
5.112 |
-0.568 |
CF3CHF2 |
pentafluoroethane |
4.061 |
4.623 |
-0.562 |
CH2CHCH2CH2CH3 |
1-pentene |
9.093 |
9.650 |
-0.556 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.997 |
4.549 |
-0.552 |
CH3COCH3 |
Acetone |
5.720 |
6.270 |
-0.550 |
CH3COCH3 |
Acetone |
5.720 |
6.270 |
-0.550 |
C3H6 |
Cyclopropane |
5.095 |
5.640 |
-0.545 |
CHCCH2CH3 |
1-Butyne |
6.868 |
7.410 |
-0.542 |
Cl2CS |
Thiophosgene |
9.031 |
9.573 |
-0.542 |
C6H4O2 |
parabenzoquinone |
10.690 |
11.229 |
-0.539 |
C2H4S |
Thiirane |
6.372 |
6.910 |
-0.538 |
C2F6 |
hexafluoroethane |
4.133 |
4.668 |
-0.535 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.467 |
8.000 |
-0.534 |
C2H4O |
Ethylene oxide |
3.900 |
4.431 |
-0.530 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.591 |
10.120 |
-0.529 |
CH3OCHO |
methyl formate |
4.522 |
5.050 |
-0.528 |
CHFCl2 |
fluorodichloromethane |
6.084 |
6.611 |
-0.527 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.068 |
9.591 |
-0.523 |
CH3CCCH3 |
2-Butyne |
6.961 |
7.480 |
-0.519 |
CH2CHCHO |
Acrolein |
5.860 |
6.379 |
-0.519 |
C2H3Cl |
Ethene, chloro- |
5.895 |
6.410 |
-0.516 |
SiF4 |
Silicon tetrafluoride |
2.814 |
3.319 |
-0.505 |
F2SO |
Thionyl Fluoride |
3.442 |
3.927 |
-0.485 |
SO2 |
Sulfur dioxide |
3.405 |
3.882 |
-0.478 |
C5H5N |
Pyridine |
9.020 |
9.493 |
-0.474 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.199 |
6.670 |
-0.471 |
C2H5CN |
ethyl cyanide |
5.776 |
6.240 |
-0.464 |
C2N2 |
Cyanogen |
4.551 |
5.015 |
-0.464 |
C3H7OH |
1-Propanol |
6.206 |
6.670 |
-0.463 |
CH3CONH2 |
Acetamide |
5.210 |
5.670 |
-0.460 |
CH2ClCH2OH |
2-Chloroethanol |
6.421 |
6.880 |
-0.459 |
CHONH2 |
formamide |
3.625 |
4.080 |
-0.455 |
CHONH2 |
formamide |
3.625 |
4.080 |
-0.454 |
NF3 |
Nitrogen trifluoride |
2.358 |
2.810 |
-0.452 |
CH3CH2SH |
ethanethiol |
6.929 |
7.380 |
-0.450 |
CH3CH2SH |
ethanethiol |
6.931 |
7.380 |
-0.449 |
CH3COCH3 |
Acetone |
5.821 |
6.270 |
-0.449 |
C6H5OH |
phenol |
10.461 |
10.909 |
-0.449 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.956 |
4.400 |
-0.443 |
CH2Br2 |
dibromomethane |
8.245 |
8.680 |
-0.435 |
BBr3 |
Boron tribromide |
10.917 |
11.351 |
-0.434 |
CF3Cl |
Methane, chlorotrifluoro- |
4.218 |
4.650 |
-0.432 |
C6H5F |
Fluorobenzene |
9.769 |
10.200 |
-0.431 |
C3H4N2 |
1H-Pyrazole |
6.799 |
7.230 |
-0.431 |
CH2F2 |
Methane, difluoro- |
2.331 |
2.761 |
-0.429 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.451 |
7.880 |
-0.429 |
CF3Br |
Bromotrifluoromethane |
5.222 |
5.650 |
-0.428 |
CH2CHCH2CH2CH3 |
1-pentene |
9.225 |
9.650 |
-0.424 |
CH3NO2 |
Methane, nitro- |
4.376 |
4.800 |
-0.423 |
BF3 |
Borane, trifluoro- |
2.000 |
2.420 |
-0.420 |
CSe2 |
Carbon diselenide |
10.856 |
11.269 |
-0.414 |
N2H4 |
Hydrazine |
3.046 |
3.460 |
-0.414 |
CHF3 |
Methane, trifluoro- |
2.388 |
2.801 |
-0.413 |
HCOOH |
Formic acid |
2.910 |
3.319 |
-0.409 |
CH3CCH |
propyne |
5.143 |
5.550 |
-0.407 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.763 |
8.161 |
-0.397 |
PF5 |
Phosphorus pentafluoride |
3.262 |
3.650 |
-0.388 |
C4H4O |
Furan |
6.844 |
7.230 |
-0.386 |
SiH4 |
Silane |
4.394 |
4.777 |
-0.384 |
CF4 |
Carbon tetrafluoride |
2.443 |
2.824 |
-0.382 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.507 |
7.880 |
-0.373 |
N2O |
Nitrous oxide |
2.626 |
2.998 |
-0.372 |
CH2CO |
Ketene |
4.035 |
4.400 |
-0.364 |
NO2 |
Nitrogen dioxide |
2.546 |
2.910 |
-0.364 |
B2H6 |
Diborane |
4.754 |
5.115 |
-0.362 |
HCOOH |
Formic acid |
2.958 |
3.319 |
-0.361 |
H2CO |
Formaldehyde |
2.421 |
2.770 |
-0.348 |
CH3OH |
Methyl alcohol |
2.863 |
3.210 |
-0.346 |
C4H5N |
(E)-2-Butenenitrile |
7.858 |
8.201 |
-0.342 |
O3 |
Ozone |
2.743 |
3.079 |
-0.336 |
CH2CHCHO |
Acrolein |
6.043 |
6.379 |
-0.336 |
CH3Br |
methyl bromide |
5.277 |
5.610 |
-0.333 |
CH2CHCH2CH3 |
1-Butene |
7.499 |
7.830 |
-0.331 |
CFCl3 |
Trichloromonofluoromethane |
7.934 |
8.249 |
-0.315 |
AsH3 |
Arsine |
5.156 |
5.468 |
-0.312 |
CH2FCl |
fluorochloromethane |
4.202 |
4.509 |
-0.308 |
C3H4N2 |
1H-Imidazole |
6.785 |
7.090 |
-0.305 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.725 |
8.030 |
-0.305 |
CH3CH2CH2Br |
n-propyl bromide |
8.771 |
9.070 |
-0.299 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.702 |
8.000 |
-0.298 |
CF2Cl2 |
difluorodichloromethane |
6.072 |
6.370 |
-0.298 |
H2Se |
Hydrogen selenide |
4.485 |
4.770 |
-0.285 |
C6H5NH2 |
aniline |
11.300 |
11.581 |
-0.281 |
C2H5Br |
Ethyl bromide |
7.014 |
7.280 |
-0.266 |
H2O |
Water |
1.238 |
1.501 |
-0.263 |
CH3NH2 |
methyl amine |
3.512 |
3.754 |
-0.242 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.910 |
8.150 |
-0.240 |
C3H8 |
Propane |
5.683 |
5.921 |
-0.239 |
CH3NHCH3 |
Dimethylamine |
5.209 |
5.447 |
-0.239 |
C4H5N |
Pyrrole |
7.708 |
7.940 |
-0.231 |
CH3F |
Methyl fluoride |
2.310 |
2.540 |
-0.230 |
CO2 |
Carbon dioxide |
2.278 |
2.507 |
-0.230 |
C2H6 |
Ethane |
3.997 |
4.226 |
-0.229 |
CCl4 |
Carbon tetrachloride |
9.776 |
10.002 |
-0.226 |
CH2CHCH3 |
Propene |
5.767 |
5.990 |
-0.223 |
CHF2Cl |
difluorochloromethane |
4.221 |
4.440 |
-0.219 |
NH3 |
Ammonia |
1.886 |
2.103 |
-0.217 |
C2H6 |
Ethane |
4.010 |
4.226 |
-0.216 |
CH3Cl |
Methyl chloride |
4.200 |
4.416 |
-0.216 |
OCS |
Carbonyl sulfide |
4.876 |
5.090 |
-0.214 |
HCN |
Hydrogen cyanide |
2.393 |
2.593 |
-0.200 |
C2H5F |
fluoroethane |
3.966 |
4.164 |
-0.198 |
CH3CN |
Acetonitrile |
4.092 |
4.280 |
-0.188 |
Cl2 |
Chlorine diatomic |
4.426 |
4.610 |
-0.184 |
CHCl3 |
Chloroform |
7.948 |
8.129 |
-0.181 |
C6H5CH3 |
toluene |
11.680 |
11.861 |
-0.181 |
HBr |
hydrogen bromide |
3.437 |
3.616 |
-0.179 |
P4 |
Phosphorus tetramer |
13.411 |
13.589 |
-0.178 |
CH3CHO |
Acetaldehyde |
4.105 |
4.278 |
-0.173 |
CO |
Carbon monoxide |
1.795 |
1.953 |
-0.158 |
N(CH3)3 |
Trimethylamine |
6.925 |
7.076 |
-0.151 |
C2H4 |
Ethylene |
4.057 |
4.188 |
-0.131 |
O2 |
Oxygen diatomic |
1.436 |
1.562 |
-0.126 |
O2 |
Oxygen diatomic |
1.436 |
1.562 |
-0.126 |
NO |
Nitric oxide |
1.574 |
1.698 |
-0.124 |
C2H2 |
Acetylene |
3.365 |
3.487 |
-0.122 |
H2S |
Hydrogen sulfide |
3.519 |
3.631 |
-0.112 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.898 |
8.000 |
-0.102 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.728 |
7.830 |
-0.102 |
CH4 |
Methane |
2.349 |
2.448 |
-0.099 |
HF |
Hydrogen fluoride |
0.716 |
0.800 |
-0.084 |
Cl |
Chlorine atom |
2.098 |
2.180 |
-0.082 |
Ar |
Argon atom |
1.584 |
1.664 |
-0.080 |
S |
Sulfur atom |
2.828 |
2.900 |
-0.072 |
Kr |
Krypton atom |
2.437 |
2.498 |
-0.061 |
FCN |
Cyanogen fluoride |
2.491 |
2.550 |
-0.059 |
N2 |
Nitrogen diatomic |
1.654 |
1.710 |
-0.056 |
H2+ |
Hydrogen cation |
0.424 |
0.469 |
-0.046 |
HCl |
Hydrogen chloride |
2.469 |
2.515 |
-0.045 |
CHClCCl2 |
Trichloroethylene |
9.714 |
9.751 |
-0.037 |
Ne |
Neon atom |
0.352 |
0.381 |
-0.029 |
HD |
Deuterium hydride |
0.765 |
0.791 |
-0.025 |
H2 |
Hydrogen diatomic |
0.765 |
0.787 |
-0.022 |
F2 |
Fluorine diatomic |
1.142 |
1.160 |
-0.018 |
D2 |
Deuterium diatomic |
0.765 |
0.783 |
-0.018 |
O2 |
Oxygen diatomic |
1.546 |
1.562 |
-0.016 |
N |
Nitrogen atom |
1.094 |
1.100 |
-0.006 |
C6H5Cl |
chlorobenzene |
11.881 |
11.861 |
0.020 |
N2 |
Nitrogen diatomic |
1.732 |
1.710 |
0.021 |
C6F6 |
hexafluorobenzene |
9.623 |
9.580 |
0.043 |
CH3SH |
Methanethiol |
5.230 |
5.186 |
0.043 |
C5H8 |
Spiropentane |
8.097 |
8.049 |
0.047 |
C4H2 |
Diacetylene |
6.861 |
6.811 |
0.050 |
Br2 |
Bromine diatomic |
6.518 |
6.431 |
0.086 |
C |
Carbon atom |
1.847 |
1.760 |
0.087 |
C3H5Cl |
1-Propene, 3-chloro- |
7.506 |
7.400 |
0.105 |
C4H4S |
Thiophene |
9.125 |
9.010 |
0.116 |
C3H2N2 |
Malononitrile |
5.918 |
5.790 |
0.128 |
C6H5CN |
phenyl cyanide |
12.114 |
11.981 |
0.134 |
P |
Phosphorus atom |
3.770 |
3.630 |
0.140 |
CO |
Carbon monoxide |
2.097 |
1.953 |
0.144 |
PH3 |
Phosphine |
4.389 |
4.237 |
0.153 |
GeH4 |
Germane |
4.934 |
4.770 |
0.164 |
As4 |
Arsenic tetramer |
17.489 |
17.293 |
0.196 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.934 |
13.729 |
0.205 |
C5H12 |
Butane, 2-methyl- |
8.987 |
8.770 |
0.217 |
B |
Boron atom |
3.286 |
3.030 |
0.256 |
B3N3H6 |
borazine |
8.275 |
8.000 |
0.275 |
CH2CCH2 |
allene |
5.968 |
5.690 |
0.278 |
Si |
Silicon atom |
5.710 |
5.380 |
0.330 |
Li |
Lithium atom |
25.114 |
24.330 |
0.784 |
Al |
Aluminum atom |
9.127 |
8.340 |
0.788 |
Be |
Beryllium atom |
6.745 |
5.600 |
1.145 |
Si |
Silicon atom |
6.643 |
5.380 |
1.263 |
Mg |
Magnesium atom |
12.046 |
10.600 |
1.446 |
Zn |
Zinc atom |
8.006 |
5.750 |
2.256 |
Na |
Sodium atom |
27.967 |
24.110 |
3.857 |
MgO |
magnesium oxide |
9.830 |
1.750 |
8.080 |