species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.341 |
|
|
NaLi |
lithium sodium |
32.691 |
39.999 |
-7.308 |
ClF3 |
Chlorine trifluoride |
2.938 |
7.483 |
-4.545 |
SiH3Cl |
chlorosilane |
4.901 |
9.113 |
-4.212 |
ClF3 |
Chlorine trifluoride |
3.460 |
7.483 |
-4.023 |
PBr3 |
Phosphorus tribromide |
10.535 |
14.380 |
-3.845 |
CHBr3 |
bromoform |
8.207 |
11.840 |
-3.633 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.508 |
10.000 |
-3.492 |
CSe2 |
Carbon diselenide |
8.057 |
11.269 |
-3.212 |
GeCl4 |
Germanium Tetrachloride |
9.306 |
12.490 |
-3.185 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.754 |
17.886 |
-3.132 |
PCl3 |
Phosphorus trichloride |
7.593 |
10.634 |
-3.041 |
AsCl3 |
Arsenous trichloride |
8.341 |
11.370 |
-3.030 |
BBr3 |
Boron tribromide |
8.483 |
11.351 |
-2.868 |
BCl3 |
Borane, trichloro- |
5.888 |
8.700 |
-2.812 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.455 |
10.260 |
-2.805 |
CH2Br2 |
dibromomethane |
5.881 |
8.680 |
-2.799 |
SiCl4 |
Silane, tetrachloro- |
8.472 |
11.269 |
-2.797 |
CCl3CHO |
trichloroacetaldehyde |
7.739 |
10.500 |
-2.761 |
Cl2CS |
Thiophosgene |
6.822 |
9.573 |
-2.751 |
CF3CCl3 |
1,1,1-trifluoro-2,2,2-trichloroethane |
7.411 |
10.121 |
-2.710 |
CCl4 |
Carbon tetrachloride |
7.293 |
10.002 |
-2.710 |
CS2 |
Carbon disulfide |
6.061 |
8.749 |
-2.687 |
N2 |
Nitrogen diatomic |
-0.819 |
1.710 |
-2.529 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.591 |
10.120 |
-2.529 |
CH2CHCHCH2 |
1,3-Butadiene |
6.406 |
8.881 |
-2.475 |
As4 |
Arsenic tetramer |
14.836 |
17.293 |
-2.457 |
CFCl3 |
Trichloromonofluoromethane |
5.837 |
8.249 |
-2.413 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.010 |
8.401 |
-2.391 |
CHCl3 |
Chloroform |
5.782 |
8.129 |
-2.348 |
CHClCCl2 |
Trichloroethylene |
7.409 |
9.751 |
-2.342 |
C2H3Br |
vinyl bromide |
5.251 |
7.590 |
-2.339 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.293 |
15.610 |
-2.317 |
CH2Cl2 |
Methylene chloride |
4.346 |
6.659 |
-2.313 |
CH3CHBrCH3 |
i-propyl bromide |
7.329 |
9.600 |
-2.271 |
Br2 |
Bromine diatomic |
4.166 |
6.431 |
-2.265 |
HCCCl |
Chloroacetylene |
3.843 |
6.070 |
-2.227 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.819 |
8.030 |
-2.211 |
CHFCl2 |
fluorodichloromethane |
4.411 |
6.611 |
-2.200 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.028 |
8.150 |
-2.122 |
CCl2O |
Phosgene |
4.685 |
6.790 |
-2.105 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.973 |
8.000 |
-2.028 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.145 |
8.161 |
-2.016 |
CH2CHCHCH2 |
1,3-Butadiene |
6.870 |
8.881 |
-2.010 |
TiCl4 |
Titanium tetrachloride |
13.009 |
15.001 |
-1.992 |
C6H5CHO |
benzaldehyde |
10.820 |
12.800 |
-1.981 |
BrCN |
Cyanogen bromide |
3.847 |
5.824 |
-1.976 |
CF2Cl2 |
difluorodichloromethane |
4.406 |
6.370 |
-1.965 |
Cl2 |
Chlorine diatomic |
2.666 |
4.610 |
-1.944 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.907 |
7.830 |
-1.923 |
P4 |
Phosphorus tetramer |
11.666 |
13.589 |
-1.923 |
C2H3Cl |
Ethene, chloro- |
4.500 |
6.410 |
-1.911 |
C9H20 |
Nonane |
15.463 |
17.370 |
-1.908 |
H2Se |
Hydrogen selenide |
2.869 |
4.770 |
-1.901 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.832 |
13.729 |
-1.898 |
BeH2 |
beryllium dihydride |
2.469 |
4.340 |
-1.871 |
CF3Br |
Bromotrifluoromethane |
3.785 |
5.650 |
-1.866 |
CH3Br |
methyl bromide |
3.748 |
5.610 |
-1.862 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.143 |
8.000 |
-1.857 |
C6H15N |
triethylamine |
11.531 |
13.380 |
-1.849 |
CH3C6H4CH3 |
paraxylene |
12.418 |
14.260 |
-1.842 |
CH3CH2Cl |
Ethyl chloride |
4.802 |
6.590 |
-1.787 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.717 |
6.499 |
-1.783 |
C2H4S |
Thiirane |
5.143 |
6.910 |
-1.767 |
CH3CH2CH2Br |
n-propyl bromide |
7.303 |
9.070 |
-1.767 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.755 |
6.499 |
-1.745 |
CH3SCH3 |
Dimethyl sulfide |
5.805 |
7.550 |
-1.745 |
C6H4O2 |
parabenzoquinone |
9.498 |
11.229 |
-1.732 |
C2H5Br |
Ethyl bromide |
5.556 |
7.280 |
-1.724 |
C3F8 |
perfluoropropane |
4.801 |
6.525 |
-1.724 |
HBr |
hydrogen bromide |
1.895 |
3.616 |
-1.721 |
N2O4 |
Dinitrogen tetroxide |
4.794 |
6.495 |
-1.701 |
C24H12 |
Coronene |
40.837 |
42.499 |
-1.663 |
CH3CH2SH |
ethanethiol |
5.717 |
7.380 |
-1.663 |
C5H12 |
Propane, 2,2-dimethyl- |
8.577 |
10.240 |
-1.662 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.223 |
9.879 |
-1.656 |
CH2ClCH2OH |
2-Chloroethanol |
5.239 |
6.880 |
-1.641 |
C5H5N |
Pyridine |
7.857 |
9.493 |
-1.637 |
C2H6O2S |
Dimethyl sulfone |
6.765 |
8.401 |
-1.635 |
CF3Cl |
Methane, chlorotrifluoro- |
3.047 |
4.650 |
-1.603 |
PF3 |
Phosphorus trifluoride |
2.853 |
4.414 |
-1.562 |
C6H12 |
hex-1-ene |
10.092 |
11.650 |
-1.558 |
C2H8N2 |
Ethylenediamine |
5.648 |
7.200 |
-1.553 |
CH3CH2CH2CN |
Butanenitrile |
6.867 |
8.400 |
-1.533 |
C6H12 |
Cyclohexane |
9.471 |
11.000 |
-1.529 |
OCS |
Carbonyl sulfide |
3.586 |
5.090 |
-1.504 |
C8H18 |
Octane |
13.741 |
15.239 |
-1.498 |
C3H4N2 |
1H-Pyrazole |
5.732 |
7.230 |
-1.497 |
C6H10O |
cyclohexanone |
9.574 |
11.061 |
-1.487 |
C4H4O |
Furan |
5.767 |
7.230 |
-1.463 |
C5H10O |
3-Pentanone |
8.474 |
9.930 |
-1.456 |
CHCCH2CH3 |
1-Butyne |
5.955 |
7.410 |
-1.455 |
SeF6 |
Selenium hexafluoride |
3.889 |
5.320 |
-1.431 |
CH2FCl |
fluorochloromethane |
3.082 |
4.509 |
-1.427 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.345 |
7.769 |
-1.425 |
C5H12O |
Propane, 1-ethoxy- |
9.260 |
10.680 |
-1.420 |
H2S |
Hydrogen sulfide |
2.212 |
3.631 |
-1.419 |
C4H4S |
Thiophene |
7.602 |
9.010 |
-1.408 |
AsH3 |
Arsine |
4.065 |
5.468 |
-1.404 |
C6H6 |
Benzene |
8.556 |
9.959 |
-1.404 |
C6H12 |
Cyclohexane |
9.599 |
11.000 |
-1.401 |
NH2CH2CH2CH3 |
1-Propanamine |
6.300 |
7.700 |
-1.400 |
C5H10O |
2-Pentanone |
8.538 |
9.930 |
-1.392 |
C4H6O2 |
2,3-Butanedione |
6.815 |
8.201 |
-1.386 |
C3H7OC3H7 |
di-n-propyl ether |
10.845 |
12.219 |
-1.375 |
CH3Cl |
Methyl chloride |
3.049 |
4.416 |
-1.367 |
C4H10O |
Methyl propyl ether |
7.494 |
8.860 |
-1.365 |
C5H8O |
Cyclopentanone |
7.886 |
9.250 |
-1.364 |
C3H4N2 |
1H-Imidazole |
5.728 |
7.090 |
-1.362 |
C2F6 |
hexafluoroethane |
3.310 |
4.668 |
-1.358 |
CH2CHCHO |
Acrolein |
5.023 |
6.379 |
-1.356 |
CHOCHCHCH3 |
2-Butenal |
7.145 |
8.500 |
-1.355 |
CHF2Cl |
difluorochloromethane |
3.088 |
4.440 |
-1.351 |
C4H10O |
Methyl propyl ether |
7.514 |
8.860 |
-1.346 |
C7H16 |
heptane |
12.026 |
13.371 |
-1.345 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.634 |
7.969 |
-1.336 |
O3 |
Ozone |
1.745 |
3.079 |
-1.335 |
CH3COCH2CH3 |
2-Butanone |
6.857 |
8.190 |
-1.334 |
C3H8O2 |
Methane, dimethoxy- |
6.369 |
7.700 |
-1.330 |
CH3CCH |
propyne |
4.224 |
5.550 |
-1.326 |
CH3CH2COOH |
Propanoic Acid |
5.635 |
6.960 |
-1.325 |
CF3CHF2 |
pentafluoroethane |
3.330 |
4.623 |
-1.293 |
CH3CCCH3 |
2-Butyne |
6.195 |
7.480 |
-1.286 |
C3H7NO |
dimethylformamide |
6.527 |
7.809 |
-1.282 |
C3H7OC3H7 |
di-n-propyl ether |
10.949 |
12.219 |
-1.270 |
CH2CHCH2CH2CH3 |
1-pentene |
8.380 |
9.650 |
-1.269 |
C5H10 |
Cyclopentane |
7.914 |
9.170 |
-1.256 |
C5H12 |
Pentane |
8.627 |
9.879 |
-1.253 |
Si2H6 |
disilane |
8.173 |
9.410 |
-1.237 |
HCl |
Hydrogen chloride |
1.280 |
2.515 |
-1.235 |
CH2CHCHO |
Acrolein |
5.159 |
6.379 |
-1.220 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.662 |
7.880 |
-1.219 |
CH3CH2NH2 |
Ethylamine |
4.656 |
5.870 |
-1.214 |
CH2CO |
Ketene |
3.193 |
4.400 |
-1.206 |
CH3CH2NH2 |
Ethylamine |
4.667 |
5.870 |
-1.202 |
SF6 |
Sulfur Hexafluoride |
3.288 |
4.490 |
-1.202 |
C4H8O2 |
Ethyl acetate |
7.421 |
8.620 |
-1.199 |
C2H4 |
Ethylene |
2.989 |
4.188 |
-1.199 |
CH3SH |
Methanethiol |
3.991 |
5.186 |
-1.196 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.353 |
4.549 |
-1.196 |
C3H7ONO |
Propyl nitrite |
7.323 |
8.500 |
-1.177 |
C4H10O |
1-Butanol |
7.397 |
8.570 |
-1.173 |
C4H10O |
1-Butanol |
7.398 |
8.570 |
-1.171 |
C2H5SC2H5 |
Diethyl sulfide |
9.379 |
10.549 |
-1.170 |
C4H2 |
Diacetylene |
5.643 |
6.811 |
-1.168 |
C2N2 |
Cyanogen |
3.849 |
5.015 |
-1.165 |
CH2CHCH2CH3 |
1-Butene |
6.669 |
7.830 |
-1.161 |
C4H8O |
Furan, tetrahydro- |
6.722 |
7.880 |
-1.159 |
C4H10O |
Ethoxy ethane |
7.583 |
8.730 |
-1.147 |
N2H4 |
Hydrazine |
2.320 |
3.460 |
-1.140 |
C6H5CN |
phenyl cyanide |
10.843 |
11.981 |
-1.138 |
CH3COOH |
Acetic acid |
4.022 |
5.149 |
-1.127 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.464 |
9.591 |
-1.126 |
C4H8O |
Furan, tetrahydro- |
6.754 |
7.880 |
-1.126 |
CH3COOCH3 |
methyl acetate |
5.687 |
6.811 |
-1.123 |
CH3CH2CH2CH3 |
Butane |
6.900 |
8.020 |
-1.120 |
C2H2 |
Acetylene |
2.367 |
3.487 |
-1.120 |
HCOOC2H5 |
Ethyl formate |
5.775 |
6.880 |
-1.106 |
C3H7ONO |
Propyl nitrite |
7.402 |
8.500 |
-1.098 |
CH3CH2CHO |
Propanal |
5.255 |
6.350 |
-1.094 |
SO2 |
Sulfur dioxide |
2.788 |
3.882 |
-1.094 |
CH3NO2 |
Methane, nitro- |
3.707 |
4.800 |
-1.093 |
CH3NO2 |
Methane, nitro- |
3.707 |
4.800 |
-1.093 |
CH3NO2 |
Methane, nitro- |
3.707 |
4.800 |
-1.093 |
C3H6O3 |
1,3,5-Trioxane |
5.934 |
7.020 |
-1.086 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.795 |
7.880 |
-1.085 |
C3F6 |
hexafluoropropene |
4.754 |
5.838 |
-1.084 |
C12H10 |
biphenyl |
18.563 |
19.640 |
-1.077 |
C2H5CN |
ethyl cyanide |
5.168 |
6.240 |
-1.072 |
CH3CH2CH2CH3 |
Butane |
6.951 |
8.020 |
-1.069 |
CH3CH(CH3)CH3 |
Isobutane |
6.942 |
8.009 |
-1.068 |
CH3CONH2 |
Acetamide |
4.604 |
5.670 |
-1.066 |
GeF4 |
Germanium tetrafluoride |
2.995 |
4.050 |
-1.055 |
CH2CHCH3 |
Propene |
4.942 |
5.990 |
-1.048 |
NO2 |
Nitrogen dioxide |
1.877 |
2.910 |
-1.034 |
CHONH2 |
formamide |
3.050 |
4.080 |
-1.029 |
NF3 |
Nitrogen trifluoride |
1.781 |
2.810 |
-1.029 |
CH3OCH3 |
Dimethyl ether |
4.137 |
5.160 |
-1.023 |
CH3CH2OH |
Ethanol |
4.092 |
5.112 |
-1.020 |
C2H4 |
Ethylene |
3.168 |
4.188 |
-1.020 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.382 |
4.400 |
-1.017 |
CH3COCH3 |
Acetone |
5.258 |
6.270 |
-1.012 |
CH3COCH3 |
Acetone |
5.258 |
6.270 |
-1.012 |
F2SO |
Thionyl Fluoride |
2.925 |
3.927 |
-1.002 |
C3H6 |
Cyclopropane |
4.639 |
5.640 |
-1.001 |
CH3OCHO |
methyl formate |
4.050 |
5.050 |
-1.000 |
CF4 |
Carbon tetrafluoride |
1.831 |
2.824 |
-0.994 |
SO3 |
Sulfur trioxide |
3.339 |
4.297 |
-0.959 |
C3H7OH |
1-Propanol |
5.721 |
6.670 |
-0.949 |
CHF3 |
Methane, trifluoro- |
1.861 |
2.801 |
-0.940 |
C3H7OH |
1-Propanol |
5.731 |
6.670 |
-0.939 |
C2H4O |
Ethylene oxide |
3.493 |
4.431 |
-0.938 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.753 |
6.670 |
-0.917 |
N2O |
Nitrous oxide |
2.083 |
2.998 |
-0.915 |
CH2CCH2 |
allene |
4.794 |
5.690 |
-0.896 |
CH2F2 |
Methane, difluoro- |
1.884 |
2.761 |
-0.877 |
HCOOH |
Formic acid |
2.449 |
3.319 |
-0.871 |
C6F6 |
hexafluorobenzene |
8.716 |
9.580 |
-0.864 |
SiH4 |
Silane |
3.914 |
4.777 |
-0.864 |
HCOOH |
Formic acid |
2.490 |
3.319 |
-0.829 |
PF5 |
Phosphorus pentafluoride |
2.830 |
3.650 |
-0.820 |
PH3 |
Phosphine |
3.422 |
4.237 |
-0.814 |
CH3OH |
Methyl alcohol |
2.411 |
3.210 |
-0.799 |
SiF4 |
Silicon tetrafluoride |
2.524 |
3.319 |
-0.795 |
CH3NH2 |
methyl amine |
2.960 |
3.754 |
-0.793 |
NH3 |
Ammonia |
1.313 |
2.103 |
-0.790 |
CH3COCH3 |
Acetone |
5.480 |
6.270 |
-0.790 |
H2CO |
Formaldehyde |
1.992 |
2.770 |
-0.778 |
CH3CN |
Acetonitrile |
3.510 |
4.280 |
-0.770 |
HCN |
Hydrogen cyanide |
1.826 |
2.593 |
-0.767 |
CH3NHCH3 |
Dimethylamine |
4.692 |
5.447 |
-0.756 |
BF3 |
Borane, trifluoro- |
1.676 |
2.420 |
-0.744 |
O2 |
Oxygen diatomic |
0.838 |
1.562 |
-0.724 |
H2O |
Water |
0.788 |
1.501 |
-0.713 |
C3H2N2 |
Malononitrile |
5.109 |
5.790 |
-0.681 |
C2H6 |
Ethane |
3.562 |
4.226 |
-0.664 |
CO2 |
Carbon dioxide |
1.849 |
2.507 |
-0.658 |
O2 |
Oxygen diatomic |
0.906 |
1.562 |
-0.656 |
NO |
Nitric oxide |
1.055 |
1.698 |
-0.643 |
N(CH3)3 |
Trimethylamine |
6.438 |
7.076 |
-0.638 |
C3H8 |
Propane |
5.286 |
5.921 |
-0.635 |
CH3F |
Methyl fluoride |
1.924 |
2.540 |
-0.616 |
C2H6 |
Ethane |
3.624 |
4.226 |
-0.602 |
C2H5F |
fluoroethane |
3.565 |
4.164 |
-0.599 |
CH3CHO |
Acetaldehyde |
3.681 |
4.278 |
-0.597 |
FCN |
Cyanogen fluoride |
1.955 |
2.550 |
-0.595 |
B2H6 |
Diborane |
4.532 |
5.115 |
-0.583 |
F2 |
Fluorine diatomic |
0.624 |
1.160 |
-0.536 |
CO |
Carbon monoxide |
1.442 |
1.953 |
-0.511 |
N2 |
Nitrogen diatomic |
1.217 |
1.710 |
-0.493 |
CH4 |
Methane |
1.967 |
2.448 |
-0.481 |
GeH4 |
Germane |
4.317 |
4.770 |
-0.453 |
HF |
Hydrogen fluoride |
0.371 |
0.800 |
-0.429 |
C5H8 |
Spiropentane |
7.651 |
8.049 |
-0.398 |
HD |
Deuterium hydride |
0.444 |
0.791 |
-0.347 |
H2 |
Hydrogen diatomic |
0.444 |
0.787 |
-0.344 |
D2 |
Deuterium diatomic |
0.444 |
0.783 |
-0.339 |
CO |
Carbon monoxide |
1.681 |
1.953 |
-0.272 |
H2+ |
Hydrogen cation |
0.337 |
0.469 |
-0.132 |
B3N3H6 |
borazine |
8.010 |
8.000 |
0.009 |
C18H12 |
Tetracene |
33.787 |
32.270 |
1.517 |
MgO |
magnesium oxide |
6.096 |
1.750 |
4.346 |
CaO |
Calcium monoxide |
10.358 |
2.841 |
7.517 |