species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.323 |
|
|
K |
Potassium atom |
32.517 |
43.400 |
-10.883 |
NaLi |
lithium sodium |
29.902 |
39.999 |
-10.097 |
NaLi |
lithium sodium |
29.909 |
39.999 |
-10.091 |
ClF3 |
Chlorine trifluoride |
3.437 |
7.483 |
-4.046 |
SiH3Cl |
chlorosilane |
5.641 |
9.113 |
-3.473 |
ClF3 |
Chlorine trifluoride |
4.012 |
7.483 |
-3.472 |
SiH3Cl |
chlorosilane |
5.643 |
9.113 |
-3.470 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.324 |
12.499 |
-3.175 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.447 |
10.000 |
-2.553 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.528 |
10.000 |
-2.472 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.375 |
11.301 |
-1.926 |
C6H5Br |
bromobenzene |
12.842 |
14.700 |
-1.858 |
PCl3 |
Phosphorus trichloride |
8.860 |
10.634 |
-1.773 |
TiCl4 |
Titanium tetrachloride |
13.268 |
15.001 |
-1.733 |
AsCl3 |
Arsenous trichloride |
9.742 |
11.370 |
-1.628 |
BeH2 |
beryllium dihydride |
2.759 |
4.340 |
-1.581 |
PBr3 |
Phosphorus tribromide |
12.816 |
14.380 |
-1.564 |
CS2 |
Carbon disulfide |
7.243 |
8.749 |
-1.506 |
CS2 |
Carbon disulfide |
7.244 |
8.749 |
-1.505 |
C5H12O |
1-Pentanol |
10.113 |
11.581 |
-1.467 |
CH2CHCHCH2 |
1,3-Butadiene |
7.437 |
8.881 |
-1.443 |
BCl3 |
Borane, trichloro- |
7.281 |
8.700 |
-1.419 |
BCl3 |
Borane, trichloro- |
7.281 |
8.700 |
-1.419 |
CSe2 |
Carbon diselenide |
9.878 |
11.269 |
-1.392 |
HI |
Hydrogen iodide |
4.104 |
5.453 |
-1.350 |
HI |
Hydrogen iodide |
4.104 |
5.453 |
-1.349 |
Cl2CS |
Thiophosgene |
8.260 |
9.573 |
-1.313 |
GeCl4 |
Germanium Tetrachloride |
11.193 |
12.490 |
-1.298 |
HCCCl |
Chloroacetylene |
4.823 |
6.070 |
-1.247 |
CH2Cl2 |
Methylene chloride |
5.423 |
6.659 |
-1.236 |
CH2Cl2 |
Methylene chloride |
5.424 |
6.659 |
-1.236 |
Cl2 |
Chlorine diatomic |
3.387 |
4.610 |
-1.223 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.079 |
10.260 |
-1.182 |
CHBr3 |
bromoform |
10.665 |
11.840 |
-1.175 |
SiCl4 |
Silane, tetrachloro- |
10.112 |
11.269 |
-1.157 |
CCl3CHO |
trichloroacetaldehyde |
9.375 |
10.500 |
-1.125 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.513 |
15.610 |
-1.097 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.515 |
15.610 |
-1.095 |
P |
Phosphorus atom |
2.580 |
3.630 |
-1.050 |
C2H3Br |
vinyl bromide |
6.540 |
7.590 |
-1.050 |
CHFCl2 |
fluorodichloromethane |
5.567 |
6.611 |
-1.044 |
PF3 |
Phosphorus trifluoride |
3.374 |
4.414 |
-1.041 |
As4 |
Arsenic tetramer |
16.256 |
17.293 |
-1.037 |
As4 |
Arsenic tetramer |
16.257 |
17.293 |
-1.036 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.391 |
8.401 |
-1.010 |
CH3I |
methyl iodide |
6.327 |
7.325 |
-0.998 |
CH2Br2 |
dibromomethane |
7.683 |
8.680 |
-0.997 |
CH2Br2 |
dibromomethane |
7.684 |
8.680 |
-0.996 |
CH3I |
methyl iodide |
6.328 |
7.325 |
-0.996 |
CCl2O |
Phosgene |
5.794 |
6.790 |
-0.996 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.893 |
17.886 |
-0.993 |
CCl4 |
Carbon tetrachloride |
9.015 |
10.002 |
-0.988 |
CCl4 |
Carbon tetrachloride |
9.019 |
10.002 |
-0.984 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.138 |
10.120 |
-0.982 |
C16H10 |
Pyrene |
28.752 |
29.720 |
-0.968 |
C2H3Cl |
Ethene, chloro- |
5.443 |
6.410 |
-0.967 |
C2H6O2S |
Dimethyl sulfone |
7.435 |
8.401 |
-0.965 |
H2Se |
Hydrogen selenide |
3.815 |
4.770 |
-0.955 |
CH2CHCHCH2 |
1,3-Butadiene |
7.937 |
8.881 |
-0.944 |
Xe |
Xenon atom |
3.068 |
4.005 |
-0.938 |
CFCl3 |
Trichloromonofluoromethane |
7.321 |
8.249 |
-0.928 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.102 |
8.030 |
-0.928 |
CH3CH2Cl |
Ethyl chloride |
5.663 |
6.590 |
-0.927 |
CHCl3 |
Chloroform |
7.207 |
8.129 |
-0.922 |
CHCl3 |
Chloroform |
7.208 |
8.129 |
-0.922 |
Br2 |
Bromine diatomic |
5.513 |
6.431 |
-0.918 |
CH3CHBrCH3 |
i-propyl bromide |
8.683 |
9.600 |
-0.917 |
Br2 |
Bromine diatomic |
5.514 |
6.431 |
-0.917 |
C2H4S |
Thiirane |
5.994 |
6.910 |
-0.916 |
HBr |
hydrogen bromide |
2.738 |
3.616 |
-0.877 |
N2O4 |
Dinitrogen tetroxide |
5.621 |
6.495 |
-0.874 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.627 |
6.499 |
-0.873 |
N2O4 |
Dinitrogen tetroxide |
5.622 |
6.495 |
-0.873 |
BrCN |
Cyanogen bromide |
4.954 |
5.824 |
-0.869 |
BrCN |
Cyanogen bromide |
4.955 |
5.824 |
-0.869 |
H2S |
Hydrogen sulfide |
2.764 |
3.631 |
-0.867 |
H2S |
Hydrogen sulfide |
2.764 |
3.631 |
-0.866 |
CH3SCH3 |
Dimethyl sulfide |
6.720 |
7.550 |
-0.830 |
CH3SCH3 |
Dimethyl sulfide |
6.721 |
7.550 |
-0.829 |
P4 |
Phosphorus tetramer |
12.771 |
13.589 |
-0.817 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.347 |
8.150 |
-0.804 |
CH3Br |
methyl bromide |
4.815 |
5.610 |
-0.795 |
CH3Br |
methyl bromide |
4.817 |
5.610 |
-0.793 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.374 |
8.161 |
-0.787 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.216 |
8.000 |
-0.785 |
O3 |
Ozone |
2.297 |
3.079 |
-0.783 |
C5H12 |
Propane, 2,2-dimethyl- |
9.479 |
10.240 |
-0.760 |
C5H11Cl |
Pentane, 1-chloro- |
11.243 |
12.000 |
-0.757 |
CH3CH2SH |
ethanethiol |
6.633 |
7.380 |
-0.746 |
HCl |
Hydrogen chloride |
1.770 |
2.515 |
-0.745 |
HCl |
Hydrogen chloride |
1.770 |
2.515 |
-0.745 |
CF2Cl2 |
difluorodichloromethane |
5.640 |
6.370 |
-0.731 |
CF2Cl2 |
difluorodichloromethane |
5.640 |
6.370 |
-0.730 |
CHClCCl2 |
Trichloroethylene |
9.046 |
9.751 |
-0.705 |
OCS |
Carbonyl sulfide |
4.388 |
5.090 |
-0.702 |
OCS |
Carbonyl sulfide |
4.389 |
5.090 |
-0.702 |
C6H12 |
Cyclohexane |
10.302 |
11.000 |
-0.698 |
CH3CH2SH |
ethanethiol |
6.684 |
7.380 |
-0.696 |
AsH3 |
Arsine |
4.776 |
5.468 |
-0.692 |
SO2 |
Sulfur dioxide |
3.195 |
3.882 |
-0.688 |
SO2 |
Sulfur dioxide |
3.195 |
3.882 |
-0.688 |
CH3Cl |
Methyl chloride |
3.742 |
4.416 |
-0.674 |
CH3Cl |
Methyl chloride |
3.742 |
4.416 |
-0.674 |
CH3CH2CH2CN |
Butanenitrile |
7.730 |
8.400 |
-0.670 |
C2H8N2 |
Ethylenediamine |
6.543 |
7.200 |
-0.657 |
CH2ClCH2OH |
2-Chloroethanol |
6.226 |
6.880 |
-0.654 |
CH2FCl |
fluorochloromethane |
3.856 |
4.509 |
-0.653 |
CF3Cl |
Methane, chlorotrifluoro- |
3.998 |
4.650 |
-0.652 |
CF3Cl |
Methane, chlorotrifluoro- |
3.999 |
4.650 |
-0.652 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.185 |
7.830 |
-0.646 |
SeF6 |
Selenium hexafluoride |
4.699 |
5.320 |
-0.621 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.158 |
7.769 |
-0.611 |
SO3 |
Sulfur trioxide |
3.697 |
4.297 |
-0.601 |
SO3 |
Sulfur trioxide |
3.697 |
4.297 |
-0.601 |
C3H8O2 |
Methane, dimethoxy- |
7.102 |
7.700 |
-0.598 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.372 |
7.969 |
-0.597 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.405 |
8.000 |
-0.595 |
CF3Br |
Bromotrifluoromethane |
5.056 |
5.650 |
-0.595 |
C6H12 |
Cyclohexane |
10.406 |
11.000 |
-0.593 |
CF3Br |
Bromotrifluoromethane |
5.058 |
5.650 |
-0.592 |
C6H10O |
cyclohexanone |
10.478 |
11.061 |
-0.583 |
C6H15N |
triethylamine |
12.797 |
13.380 |
-0.582 |
CH2CO |
Ketene |
3.818 |
4.400 |
-0.582 |
CH2CO |
Ketene |
3.819 |
4.400 |
-0.581 |
C6H5OCH3 |
Anisole |
12.522 |
13.100 |
-0.577 |
Si2H6 |
disilane |
8.839 |
9.410 |
-0.571 |
C5H5N |
Pyridine |
8.924 |
9.493 |
-0.569 |
NH2CH2CH2CH3 |
1-Propanamine |
7.131 |
7.700 |
-0.569 |
C6H5CHO |
benzaldehyde |
12.231 |
12.800 |
-0.569 |
SF6 |
Sulfur Hexafluoride |
3.922 |
4.490 |
-0.568 |
SF6 |
Sulfur Hexafluoride |
3.922 |
4.490 |
-0.568 |
C6H5CHO |
benzaldehyde |
12.233 |
12.800 |
-0.567 |
N2H4 |
Hydrazine |
2.898 |
3.460 |
-0.563 |
BBr3 |
Boron tribromide |
10.789 |
11.351 |
-0.562 |
CH3CCH |
propyne |
4.991 |
5.550 |
-0.559 |
CH3CCH |
propyne |
4.991 |
5.550 |
-0.559 |
C5H8O |
Cyclopentanone |
8.696 |
9.250 |
-0.554 |
F2SO |
Thionyl Fluoride |
3.375 |
3.927 |
-0.552 |
NO2 |
Nitrogen dioxide |
2.359 |
2.910 |
-0.552 |
NO2 |
Nitrogen dioxide |
2.359 |
2.910 |
-0.552 |
CH2CHCHO |
Acrolein |
5.829 |
6.379 |
-0.550 |
C14H10 |
Anthracene |
26.153 |
26.700 |
-0.547 |
CHCCH2CH3 |
1-Butyne |
6.874 |
7.410 |
-0.536 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.349 |
9.879 |
-0.531 |
C3H4N2 |
1H-Pyrazole |
6.701 |
7.230 |
-0.529 |
C4H4O |
Furan |
6.714 |
7.230 |
-0.516 |
C4H4O |
Furan |
6.715 |
7.230 |
-0.515 |
CH3CH2NH2 |
Ethylamine |
5.356 |
5.870 |
-0.514 |
C2H2 |
Acetylene |
2.979 |
3.487 |
-0.508 |
C2H2 |
Acetylene |
2.980 |
3.487 |
-0.507 |
C2H5Br |
Ethyl bromide |
6.776 |
7.280 |
-0.504 |
C5H10 |
Cyclopentane |
8.666 |
9.170 |
-0.504 |
C2H5Br |
Ethyl bromide |
6.777 |
7.280 |
-0.503 |
CH3CH2COOH |
Propanoic Acid |
6.470 |
6.960 |
-0.490 |
C6H5F |
Fluorobenzene |
9.711 |
10.200 |
-0.489 |
C2H6O2 |
1,2-Ethanediol |
5.222 |
5.710 |
-0.488 |
C4H5N |
Pyrrole |
7.452 |
7.940 |
-0.488 |
CHF2Cl |
difluorochloromethane |
3.955 |
4.440 |
-0.485 |
C2N2 |
Cyanogen |
4.537 |
5.015 |
-0.478 |
N2O |
Nitrous oxide |
2.521 |
2.998 |
-0.477 |
N2O |
Nitrous oxide |
2.521 |
2.998 |
-0.477 |
NF3 |
Nitrogen trifluoride |
2.340 |
2.810 |
-0.469 |
NF3 |
Nitrogen trifluoride |
2.340 |
2.810 |
-0.469 |
CH3COCH2CH3 |
2-Butanone |
7.726 |
8.190 |
-0.465 |
CH3COCH2CH3 |
2-Butanone |
7.726 |
8.190 |
-0.464 |
GeF4 |
Germanium tetrafluoride |
3.588 |
4.050 |
-0.462 |
GeF4 |
Germanium tetrafluoride |
3.593 |
4.050 |
-0.457 |
CH3SH |
Methanethiol |
4.733 |
5.186 |
-0.453 |
CH3SH |
Methanethiol |
4.734 |
5.186 |
-0.453 |
C5H10O |
3-Pentanone |
9.486 |
9.930 |
-0.444 |
C6H5OH |
phenol |
10.469 |
10.909 |
-0.440 |
CH3COOH |
Acetic acid |
4.713 |
5.149 |
-0.437 |
CH3NO2 |
Methane, nitro- |
4.365 |
4.800 |
-0.434 |
C4H10O |
Methyl propyl ether |
8.426 |
8.860 |
-0.434 |
C2H4 |
Ethylene |
3.755 |
4.188 |
-0.433 |
C2H4 |
Ethylene |
3.755 |
4.188 |
-0.433 |
C5H10 |
2-Pentene, (E)- |
9.409 |
9.839 |
-0.431 |
C2H4O |
Ethylene oxide |
4.000 |
4.431 |
-0.430 |
C2H4O |
Ethylene oxide |
4.002 |
4.431 |
-0.428 |
C3H7NO |
dimethylformamide |
7.381 |
7.809 |
-0.428 |
C3H7NO |
dimethylformamide |
7.382 |
7.809 |
-0.428 |
C9H20 |
Nonane |
16.943 |
17.370 |
-0.428 |
C4H4N2O2 |
Uracil |
9.663 |
10.090 |
-0.427 |
C5H11N |
Piperidine |
9.892 |
10.320 |
-0.427 |
CH3C6H4CH3 |
paraxylene |
13.834 |
14.260 |
-0.426 |
CH2F2 |
Methane, difluoro- |
2.342 |
2.761 |
-0.419 |
CH2F2 |
Methane, difluoro- |
2.342 |
2.761 |
-0.418 |
CH3CH2OH |
Ethanol |
4.695 |
5.112 |
-0.417 |
CH3CH2OH |
Ethanol |
4.696 |
5.112 |
-0.416 |
NH3 |
Ammonia |
1.690 |
2.103 |
-0.412 |
NH3 |
Ammonia |
1.690 |
2.103 |
-0.412 |
CHONH2 |
formamide |
3.667 |
4.080 |
-0.412 |
CHONH2 |
formamide |
3.668 |
4.080 |
-0.412 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.138 |
4.549 |
-0.412 |
SiH4 |
Silane |
4.368 |
4.777 |
-0.409 |
SiH4 |
Silane |
4.369 |
4.777 |
-0.408 |
C4H6O2 |
2,3-Butanedione |
7.795 |
8.201 |
-0.406 |
C4H6O2 |
2,3-Butanedione |
7.795 |
8.201 |
-0.405 |
C4H6O2 |
2,3-Butanedione |
7.796 |
8.201 |
-0.405 |
CHOCH2CH2CH3 |
Butanal |
7.777 |
8.180 |
-0.403 |
CF3CHF2 |
pentafluoroethane |
4.220 |
4.623 |
-0.403 |
H2O |
Water |
1.100 |
1.501 |
-0.402 |
H2O |
Water |
1.100 |
1.501 |
-0.402 |
CH3OCH3 |
Dimethyl ether |
4.760 |
5.160 |
-0.400 |
O2 |
Oxygen diatomic |
1.162 |
1.562 |
-0.400 |
O2 |
Oxygen diatomic |
1.163 |
1.562 |
-0.399 |
CH3OCH3 |
Dimethyl ether |
4.761 |
5.160 |
-0.399 |
H2CO |
Formaldehyde |
2.378 |
2.770 |
-0.391 |
H2CO |
Formaldehyde |
2.378 |
2.770 |
-0.391 |
C3H6 |
Cyclopropane |
5.249 |
5.640 |
-0.391 |
C3H6 |
Cyclopropane |
5.250 |
5.640 |
-0.390 |
C3H8O2 |
Methane, dimethoxy- |
7.311 |
7.700 |
-0.389 |
C6H12 |
hex-1-ene |
11.262 |
11.650 |
-0.388 |
CH2CHCHO |
Acrolein |
5.991 |
6.379 |
-0.388 |
CH2CHCHO |
Acrolein |
5.992 |
6.379 |
-0.388 |
CHF3 |
Methane, trifluoro- |
2.414 |
2.801 |
-0.387 |
CHF3 |
Methane, trifluoro- |
2.414 |
2.801 |
-0.386 |
C5H10O |
2-Pentanone |
9.545 |
9.930 |
-0.385 |
C5H10O |
2-Pentanone |
9.546 |
9.930 |
-0.384 |
CH3CH2CHO |
Propanal |
5.972 |
6.350 |
-0.378 |
CH3CH2CH2Br |
n-propyl bromide |
8.692 |
9.070 |
-0.378 |
C3H4N2 |
1H-Imidazole |
6.714 |
7.090 |
-0.376 |
C6H4O2 |
parabenzoquinone |
10.855 |
11.229 |
-0.374 |
CH3CH2CH2CH3 |
Butane |
7.646 |
8.020 |
-0.374 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.676 |
8.049 |
-0.373 |
CH3CCCH3 |
2-Butyne |
7.109 |
7.480 |
-0.372 |
CH2CHCH2CH2CH3 |
1-pentene |
9.286 |
9.650 |
-0.364 |
CF4 |
Carbon tetrafluoride |
2.460 |
2.824 |
-0.364 |
HCN |
Hydrogen cyanide |
2.231 |
2.593 |
-0.362 |
HCN |
Hydrogen cyanide |
2.231 |
2.593 |
-0.362 |
C5H12O |
Propane, 1-ethoxy- |
10.321 |
10.680 |
-0.359 |
C3F8 |
perfluoropropane |
6.166 |
6.525 |
-0.359 |
C2H5CN |
ethyl cyanide |
5.882 |
6.240 |
-0.358 |
C2H5CN |
ethyl cyanide |
5.883 |
6.240 |
-0.357 |
C5H11N |
Piperidine |
9.964 |
10.320 |
-0.355 |
C2F6 |
hexafluoroethane |
4.312 |
4.668 |
-0.355 |
CHOCHCHCH3 |
2-Butenal |
8.145 |
8.500 |
-0.355 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.655 |
8.000 |
-0.346 |
C5H12 |
Pentane |
9.535 |
9.879 |
-0.344 |
CH3OH |
Methyl alcohol |
2.866 |
3.210 |
-0.343 |
CH3OH |
Methyl alcohol |
2.868 |
3.210 |
-0.342 |
HCOOH |
Formic acid |
2.982 |
3.319 |
-0.338 |
HCOOH |
Formic acid |
2.982 |
3.319 |
-0.337 |
B2H6 |
Diborane |
4.784 |
5.115 |
-0.332 |
C3H8O3 |
1,2,3-Propanetriol |
7.529 |
7.860 |
-0.331 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.331 |
C10H8 |
naphthalene |
17.073 |
17.400 |
-0.326 |
O2 |
Oxygen diatomic |
1.236 |
1.562 |
-0.326 |
O2 |
Oxygen diatomic |
1.236 |
1.562 |
-0.326 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.556 |
7.880 |
-0.325 |
SiF4 |
Silicon tetrafluoride |
3.010 |
3.319 |
-0.310 |
CH3OCHO |
methyl formate |
4.741 |
5.050 |
-0.309 |
CH2CHCH3 |
Propene |
5.682 |
5.990 |
-0.308 |
NO |
Nitric oxide |
1.391 |
1.698 |
-0.307 |
CH2CHCH3 |
Propene |
5.683 |
5.990 |
-0.307 |
C4H10O |
2-Butanol, (.+/-.)- |
8.264 |
8.570 |
-0.306 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.096 |
4.400 |
-0.304 |
CH3CH2CH2CH3 |
Butane |
7.717 |
8.020 |
-0.302 |
CH3CH(CH3)CH3 |
Isobutane |
7.708 |
8.009 |
-0.301 |
CH3COCH3 |
Acetone |
5.974 |
6.270 |
-0.295 |
CH3COCH3 |
Acetone |
5.975 |
6.270 |
-0.295 |
CH3COCH3 |
Acetone |
5.975 |
6.270 |
-0.295 |
C6H10 |
1-Hexyne |
10.608 |
10.900 |
-0.293 |
CH3CONH2 |
Acetamide |
5.377 |
5.670 |
-0.292 |
PH3 |
Phosphine |
3.948 |
4.237 |
-0.288 |
PH3 |
Phosphine |
3.949 |
4.237 |
-0.288 |
C4H10O |
1-Butanol |
8.283 |
8.570 |
-0.286 |
HCOOC2H5 |
Ethyl formate |
6.596 |
6.880 |
-0.284 |
HCOOH |
Formic acid |
3.035 |
3.319 |
-0.284 |
BF3 |
Borane, trifluoro- |
2.136 |
2.420 |
-0.284 |
C10H22 |
Decane |
18.816 |
19.100 |
-0.283 |
C4H10O |
1-Butanol |
8.288 |
8.570 |
-0.281 |
CH3COOCH3 |
methyl acetate |
6.530 |
6.811 |
-0.280 |
CH2CHCH2CH3 |
1-Butene |
7.551 |
7.830 |
-0.279 |
C6H6 |
Benzene |
9.683 |
9.959 |
-0.277 |
CO2 |
Carbon dioxide |
2.231 |
2.507 |
-0.276 |
CO2 |
Carbon dioxide |
2.231 |
2.507 |
-0.276 |
C6H6 |
Benzene |
9.683 |
9.959 |
-0.276 |
C4H8O2 |
1,4-Dioxane |
8.156 |
8.430 |
-0.274 |
CH3NH2 |
methyl amine |
3.480 |
3.754 |
-0.273 |
CH3NH2 |
methyl amine |
3.480 |
3.754 |
-0.273 |
F2 |
Fluorine diatomic |
0.892 |
1.160 |
-0.268 |
F2 |
Fluorine diatomic |
0.892 |
1.160 |
-0.268 |
C3H7ONO |
Propyl nitrite |
8.234 |
8.500 |
-0.266 |
PF5 |
Phosphorus pentafluoride |
3.388 |
3.650 |
-0.262 |
PF5 |
Phosphorus pentafluoride |
3.390 |
3.650 |
-0.260 |
C6H14 |
Hexane |
11.369 |
11.630 |
-0.260 |
CH2CHCH2CH2CH3 |
1-pentene |
9.404 |
9.650 |
-0.245 |
C6H5CHCH2 |
Styrene |
14.166 |
14.409 |
-0.244 |
CH3F |
Methyl fluoride |
2.297 |
2.540 |
-0.243 |
CH3F |
Methyl fluoride |
2.297 |
2.540 |
-0.242 |
C6H5NH2 |
aniline |
11.344 |
11.581 |
-0.237 |
C10H16 |
adamantane |
15.696 |
15.930 |
-0.234 |
C4H10O |
Ethoxy ethane |
8.502 |
8.730 |
-0.228 |
C4H10O |
Ethoxy ethane |
8.502 |
8.730 |
-0.227 |
C3H5Cl |
1-Propene, 3-chloro- |
7.174 |
7.400 |
-0.226 |
HF |
Hydrogen fluoride |
0.574 |
0.800 |
-0.226 |
HF |
Hydrogen fluoride |
0.574 |
0.800 |
-0.226 |
C4H8O2 |
Ethyl acetate |
8.395 |
8.620 |
-0.225 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.668 |
7.880 |
-0.212 |
C4H4S |
Thiophene |
8.800 |
9.010 |
-0.210 |
C3H7OH |
1-Propanol |
6.463 |
6.670 |
-0.207 |
C6H5Cl |
chlorobenzene |
11.656 |
11.861 |
-0.205 |
CH3CN |
Acetonitrile |
4.084 |
4.280 |
-0.196 |
CH3CN |
Acetonitrile |
4.084 |
4.280 |
-0.196 |
HD |
Deuterium hydride |
0.597 |
0.791 |
-0.194 |
H2 |
Hydrogen diatomic |
0.597 |
0.787 |
-0.191 |
D2 |
Deuterium diatomic |
0.597 |
0.783 |
-0.187 |
C3H7OC3H7 |
di-n-propyl ether |
12.034 |
12.219 |
-0.185 |
C2H6 |
Ethane |
4.054 |
4.226 |
-0.172 |
C3H7ONO |
Propyl nitrite |
8.328 |
8.500 |
-0.171 |
CO |
Carbon monoxide |
1.782 |
1.953 |
-0.171 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.501 |
6.670 |
-0.169 |
N2 |
Nitrogen diatomic |
1.542 |
1.710 |
-0.168 |
N2 |
Nitrogen diatomic |
1.542 |
1.710 |
-0.168 |
C3H6O3 |
1,3,5-Trioxane |
6.854 |
7.020 |
-0.165 |
C8H18 |
Octane |
15.075 |
15.239 |
-0.164 |
C7H16 |
heptane |
13.216 |
13.371 |
-0.154 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.436 |
9.591 |
-0.154 |
C4H5N |
(E)-2-Butenenitrile |
8.048 |
8.201 |
-0.152 |
FCN |
Cyanogen fluoride |
2.408 |
2.550 |
-0.142 |
CH4 |
Methane |
2.309 |
2.448 |
-0.139 |
CH4 |
Methane |
2.309 |
2.448 |
-0.139 |
C6H5CH3 |
toluene |
11.722 |
11.861 |
-0.138 |
C2H6 |
Ethane |
4.102 |
4.226 |
-0.124 |
C2H6 |
Ethane |
4.102 |
4.226 |
-0.124 |
C2H5F |
fluoroethane |
4.086 |
4.164 |
-0.078 |
C4H2 |
Diacetylene |
6.737 |
6.811 |
-0.073 |
C3H7OC3H7 |
di-n-propyl ether |
12.149 |
12.219 |
-0.071 |
CH2CCH2 |
allene |
5.622 |
5.690 |
-0.068 |
CH2CCH2 |
allene |
5.622 |
5.690 |
-0.068 |
CH3NHCH3 |
Dimethylamine |
5.381 |
5.447 |
-0.066 |
H2+ |
Hydrogen cation |
0.408 |
0.469 |
-0.062 |
CH3CHO |
Acetaldehyde |
4.235 |
4.278 |
-0.044 |
CH3CHO |
Acetaldehyde |
4.235 |
4.278 |
-0.043 |
C3H8 |
Propane |
5.909 |
5.921 |
-0.012 |
C3H8 |
Propane |
5.910 |
5.921 |
-0.012 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.724 |
13.729 |
-0.005 |
C6H5NO2 |
Nitrobenzene |
12.274 |
12.259 |
0.015 |
C14H10 |
Phenanthrene |
24.815 |
24.779 |
0.036 |
C3F6 |
hexafluoropropene |
5.910 |
5.838 |
0.072 |
C2H5SC2H5 |
Diethyl sulfide |
10.649 |
10.549 |
0.100 |
CH3COCH3 |
Acetone |
6.381 |
6.270 |
0.111 |
C3H2N2 |
Malononitrile |
5.924 |
5.790 |
0.135 |
CO |
Carbon monoxide |
2.093 |
1.953 |
0.140 |
N(CH3)3 |
Trimethylamine |
7.295 |
7.076 |
0.219 |
GeH4 |
Germane |
5.018 |
4.770 |
0.248 |
GeH4 |
Germane |
5.020 |
4.770 |
0.250 |
C6H5CN |
phenyl cyanide |
12.265 |
11.981 |
0.284 |
C5H8 |
Spiropentane |
8.471 |
8.049 |
0.422 |
C6F6 |
hexafluorobenzene |
10.134 |
9.580 |
0.554 |
N2 |
Nitrogen diatomic |
2.375 |
1.710 |
0.665 |
C5H12 |
Butane, 2-methyl- |
9.460 |
8.770 |
0.691 |
B3N3H6 |
borazine |
8.895 |
8.000 |
0.894 |
C12H10 |
biphenyl |
20.640 |
19.640 |
1.000 |
C24H12 |
Coronene |
44.135 |
42.499 |
1.635 |
C10H8 |
Azulene |
18.634 |
15.520 |
3.114 |
C10H8 |
Azulene |
18.636 |
15.520 |
3.116 |
CaO |
Calcium monoxide |
7.111 |
2.841 |
4.271 |
CaO |
Calcium monoxide |
7.117 |
2.841 |
4.277 |
MgO |
magnesium oxide |
7.484 |
1.750 |
5.733 |