species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.043 |
|
|
NaLi |
lithium sodium |
32.808 |
39.999 |
-7.192 |
NaLi |
lithium sodium |
32.817 |
39.999 |
-7.182 |
ClF3 |
Chlorine trifluoride |
3.321 |
7.483 |
-4.163 |
ClF3 |
Chlorine trifluoride |
3.911 |
7.483 |
-3.572 |
SiH3Cl |
chlorosilane |
5.560 |
9.113 |
-3.553 |
SiH3Cl |
chlorosilane |
5.560 |
9.113 |
-3.553 |
SiH3Cl |
chlorosilane |
5.561 |
9.113 |
-3.553 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.038 |
12.499 |
-3.461 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.206 |
10.000 |
-2.794 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.285 |
10.000 |
-2.715 |
C6H5Br |
bromobenzene |
12.178 |
14.700 |
-2.522 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.088 |
11.301 |
-2.212 |
PBr3 |
Phosphorus tribromide |
12.228 |
14.380 |
-2.152 |
N2 |
Nitrogen diatomic |
-0.419 |
1.710 |
-2.129 |
CHBr3 |
bromoform |
9.842 |
11.840 |
-1.998 |
CHBr3 |
bromoform |
9.842 |
11.840 |
-1.998 |
PCl3 |
Phosphorus trichloride |
8.760 |
10.634 |
-1.874 |
PCl3 |
Phosphorus trichloride |
8.760 |
10.634 |
-1.874 |
CSe2 |
Carbon diselenide |
9.465 |
11.269 |
-1.805 |
C5H12O |
1-Pentanol |
9.811 |
11.581 |
-1.770 |
AsCl3 |
Arsenous trichloride |
9.613 |
11.370 |
-1.757 |
CS2 |
Carbon disulfide |
7.058 |
8.749 |
-1.691 |
CS2 |
Carbon disulfide |
7.059 |
8.749 |
-1.690 |
BCl3 |
Borane, trichloro- |
7.062 |
8.700 |
-1.638 |
BCl3 |
Borane, trichloro- |
7.062 |
8.700 |
-1.637 |
C14H10 |
Anthracene |
25.109 |
26.700 |
-1.591 |
CH2Br2 |
dibromomethane |
7.090 |
8.680 |
-1.590 |
CH2Br2 |
dibromomethane |
7.090 |
8.680 |
-1.590 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.727 |
10.260 |
-1.533 |
C2H3Br |
vinyl bromide |
6.090 |
7.590 |
-1.500 |
C2H3Br |
vinyl bromide |
6.090 |
7.590 |
-1.500 |
HCCCl |
Chloroacetylene |
4.616 |
6.070 |
-1.454 |
HCCCl |
Chloroacetylene |
4.616 |
6.070 |
-1.454 |
CH2Cl2 |
Methylene chloride |
5.206 |
6.659 |
-1.453 |
CH2Cl2 |
Methylene chloride |
5.207 |
6.659 |
-1.453 |
CH2Cl2 |
Methylene chloride |
5.207 |
6.659 |
-1.453 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.170 |
15.610 |
-1.439 |
SiCl4 |
Silane, tetrachloro- |
9.905 |
11.269 |
-1.365 |
CCl4 |
Carbon tetrachloride |
8.643 |
10.002 |
-1.360 |
CCl4 |
Carbon tetrachloride |
8.645 |
10.002 |
-1.357 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.054 |
8.401 |
-1.347 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.553 |
17.886 |
-1.333 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.802 |
10.120 |
-1.317 |
CHFCl2 |
fluorodichloromethane |
5.304 |
6.611 |
-1.307 |
CHFCl2 |
fluorodichloromethane |
5.304 |
6.611 |
-1.307 |
CFCl3 |
Trichloromonofluoromethane |
6.984 |
8.249 |
-1.265 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.784 |
8.030 |
-1.247 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.784 |
8.030 |
-1.247 |
Cl2 |
Chlorine diatomic |
3.379 |
4.610 |
-1.231 |
C2H3Cl |
Ethene, chloro- |
5.180 |
6.410 |
-1.230 |
C2H3Cl |
Ethene, chloro- |
5.180 |
6.410 |
-1.230 |
BrCN |
Cyanogen bromide |
4.599 |
5.824 |
-1.225 |
CHCl3 |
Chloroform |
6.906 |
8.129 |
-1.223 |
CHCl3 |
Chloroform |
6.907 |
8.129 |
-1.223 |
CHCl3 |
Chloroform |
6.907 |
8.129 |
-1.223 |
CCl2O |
Phosgene |
5.574 |
6.790 |
-1.216 |
CCl2O |
Phosgene |
5.574 |
6.790 |
-1.216 |
Br2 |
Bromine diatomic |
5.221 |
6.431 |
-1.210 |
H2Se |
Hydrogen selenide |
3.568 |
4.770 |
-1.202 |
H2Se |
Hydrogen selenide |
3.568 |
4.770 |
-1.202 |
PF3 |
Phosphorus trifluoride |
3.250 |
4.414 |
-1.164 |
PF3 |
Phosphorus trifluoride |
3.250 |
4.414 |
-1.164 |
TiCl4 |
Titanium tetrachloride |
13.854 |
15.001 |
-1.147 |
C2H4S |
Thiirane |
5.779 |
6.910 |
-1.131 |
C2H4S |
Thiirane |
5.779 |
6.910 |
-1.131 |
CH3Br |
methyl bromide |
4.486 |
5.610 |
-1.124 |
CH3Br |
methyl bromide |
4.486 |
5.610 |
-1.124 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.028 |
8.150 |
-1.122 |
CH3CH2Cl |
Ethyl chloride |
5.469 |
6.590 |
-1.121 |
CH3CH2Cl |
Ethyl chloride |
5.469 |
6.590 |
-1.121 |
C6H5CHO |
benzaldehyde |
11.694 |
12.800 |
-1.107 |
C6H5CHO |
benzaldehyde |
11.695 |
12.800 |
-1.106 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.409 |
6.499 |
-1.090 |
C5H11Cl |
Pentane, 1-chloro- |
10.910 |
12.000 |
-1.090 |
C2H6O2S |
Dimethyl sulfone |
7.311 |
8.401 |
-1.090 |
CHClCCl2 |
Trichloroethylene |
8.661 |
9.751 |
-1.089 |
C6H5OCH3 |
Anisole |
12.020 |
13.100 |
-1.080 |
HBr |
hydrogen bromide |
2.544 |
3.616 |
-1.071 |
HBr |
hydrogen bromide |
2.544 |
3.616 |
-1.071 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.436 |
6.499 |
-1.064 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.099 |
8.161 |
-1.061 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.099 |
8.161 |
-1.061 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.944 |
8.000 |
-1.056 |
CH3SCH3 |
Dimethyl sulfide |
6.513 |
7.550 |
-1.037 |
CH3SCH3 |
Dimethyl sulfide |
6.513 |
7.550 |
-1.037 |
N2O4 |
Dinitrogen tetroxide |
5.459 |
6.495 |
-1.036 |
C10H8 |
naphthalene |
16.366 |
17.400 |
-1.034 |
CF2Cl2 |
difluorodichloromethane |
5.347 |
6.370 |
-1.024 |
CF2Cl2 |
difluorodichloromethane |
5.347 |
6.370 |
-1.024 |
CF2Cl2 |
difluorodichloromethane |
5.347 |
6.370 |
-1.024 |
P |
Phosphorus atom |
2.614 |
3.630 |
-1.016 |
C5H12 |
Propane, 2,2-dimethyl- |
9.228 |
10.240 |
-1.012 |
CF3Br |
Bromotrifluoromethane |
4.640 |
5.650 |
-1.010 |
O3 |
Ozone |
2.071 |
3.079 |
-1.008 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.867 |
7.830 |
-0.964 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.867 |
7.830 |
-0.964 |
C6H12 |
Cyclohexane |
10.051 |
11.000 |
-0.948 |
C6H5CHCH2 |
Styrene |
13.464 |
14.409 |
-0.946 |
CH3CH2SH |
ethanethiol |
6.441 |
7.380 |
-0.939 |
CH3CH2SH |
ethanethiol |
6.441 |
7.380 |
-0.939 |
CH3CH2CH2CN |
Butanenitrile |
7.466 |
8.400 |
-0.934 |
C6H5F |
Fluorobenzene |
9.278 |
10.200 |
-0.922 |
SeF6 |
Selenium hexafluoride |
4.409 |
5.320 |
-0.911 |
P4 |
Phosphorus tetramer |
12.681 |
13.589 |
-0.907 |
C2H8N2 |
Ethylenediamine |
6.296 |
7.200 |
-0.904 |
C6H5OH |
phenol |
10.010 |
10.909 |
-0.899 |
CF3Cl |
Methane, chlorotrifluoro- |
3.761 |
4.650 |
-0.889 |
CF3Cl |
Methane, chlorotrifluoro- |
3.763 |
4.650 |
-0.887 |
CH2ClCH2OH |
2-Chloroethanol |
5.997 |
6.880 |
-0.883 |
H2S |
Hydrogen sulfide |
2.747 |
3.631 |
-0.883 |
H2S |
Hydrogen sulfide |
2.747 |
3.631 |
-0.883 |
CH3CH2SH |
ethanethiol |
6.497 |
7.380 |
-0.882 |
H2S |
Hydrogen sulfide |
2.749 |
3.631 |
-0.882 |
C6H4O2 |
parabenzoquinone |
10.350 |
11.229 |
-0.880 |
C2H5Br |
Ethyl bromide |
6.404 |
7.280 |
-0.876 |
C2H5Br |
Ethyl bromide |
6.404 |
7.280 |
-0.876 |
C6H10O |
cyclohexanone |
10.185 |
11.061 |
-0.875 |
C3H8O2 |
Methane, dimethoxy- |
6.829 |
7.700 |
-0.871 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.132 |
8.000 |
-0.868 |
As4 |
Arsenic tetramer |
16.425 |
17.293 |
-0.868 |
C9H20 |
Nonane |
16.511 |
17.370 |
-0.860 |
C6H12 |
Cyclohexane |
10.146 |
11.000 |
-0.854 |
AsH3 |
Arsine |
4.619 |
5.468 |
-0.849 |
OCS |
Carbonyl sulfide |
4.242 |
5.090 |
-0.848 |
OCS |
Carbonyl sulfide |
4.243 |
5.090 |
-0.847 |
OCS |
Carbonyl sulfide |
4.243 |
5.090 |
-0.847 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.925 |
7.769 |
-0.845 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.925 |
7.769 |
-0.845 |
C3H4N2 |
1H-Pyrazole |
6.387 |
7.230 |
-0.843 |
C4H4O |
Furan |
6.389 |
7.230 |
-0.841 |
C4H4O |
Furan |
6.389 |
7.230 |
-0.841 |
CH2CHCHO |
Acrolein |
5.544 |
6.379 |
-0.835 |
CHCCH2CH3 |
1-Butyne |
6.576 |
7.410 |
-0.833 |
CH2FCl |
fluorochloromethane |
3.677 |
4.509 |
-0.833 |
CH2FCl |
fluorochloromethane |
3.677 |
4.509 |
-0.833 |
CH3Cl |
Methyl chloride |
3.609 |
4.416 |
-0.807 |
CH3Cl |
Methyl chloride |
3.609 |
4.416 |
-0.807 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.073 |
9.879 |
-0.806 |
CH3Cl |
Methyl chloride |
3.611 |
4.416 |
-0.805 |
NH2CH2CH2CH3 |
1-Propanamine |
6.897 |
7.700 |
-0.803 |
NH2CH2CH2CH3 |
1-Propanamine |
6.897 |
7.700 |
-0.802 |
CH3CCH |
propyne |
4.749 |
5.550 |
-0.801 |
CH3CCH |
propyne |
4.749 |
5.550 |
-0.801 |
C5H8O |
Cyclopentanone |
8.450 |
9.250 |
-0.799 |
C6H12 |
hex-1-ene |
10.858 |
11.650 |
-0.793 |
C6H12 |
hex-1-ene |
10.858 |
11.650 |
-0.792 |
C5H10 |
2-Pentene, (E)- |
9.048 |
9.839 |
-0.791 |
C4H4N2O2 |
Uracil |
9.315 |
10.090 |
-0.775 |
HCl |
Hydrogen chloride |
1.754 |
2.515 |
-0.761 |
HCl |
Hydrogen chloride |
1.754 |
2.515 |
-0.761 |
HCl |
Hydrogen chloride |
1.754 |
2.515 |
-0.760 |
C3F8 |
perfluoropropane |
5.774 |
6.525 |
-0.751 |
CH2CO |
Ketene |
3.649 |
4.400 |
-0.751 |
CH2CO |
Ketene |
3.649 |
4.400 |
-0.751 |
CH2CO |
Ketene |
3.650 |
4.400 |
-0.750 |
C5H10O |
3-Pentanone |
9.187 |
9.930 |
-0.743 |
C6H5NH2 |
aniline |
10.842 |
11.581 |
-0.739 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.238 |
7.969 |
-0.731 |
C5H10 |
Cyclopentane |
8.441 |
9.170 |
-0.729 |
SF6 |
Sulfur Hexafluoride |
3.765 |
4.490 |
-0.725 |
CHOCHCHCH3 |
2-Butenal |
7.776 |
8.500 |
-0.724 |
CH3COCH2CH3 |
2-Butanone |
7.469 |
8.190 |
-0.721 |
CH3CH2COOH |
Propanoic Acid |
6.240 |
6.960 |
-0.721 |
CH3CCCH3 |
2-Butyne |
6.763 |
7.480 |
-0.718 |
Si2H6 |
disilane |
8.696 |
9.410 |
-0.714 |
C5H11N |
Piperidine |
9.607 |
10.320 |
-0.713 |
C6H6 |
Benzene |
9.247 |
9.959 |
-0.712 |
C6H6 |
Benzene |
9.247 |
9.959 |
-0.712 |
CH3CH2NH2 |
Ethylamine |
5.164 |
5.870 |
-0.706 |
CH3CH2NH2 |
Ethylamine |
5.164 |
5.870 |
-0.706 |
CHF2Cl |
difluorochloromethane |
3.740 |
4.440 |
-0.699 |
C4H10O |
Methyl propyl ether |
8.161 |
8.860 |
-0.699 |
C3H4N2 |
1H-Imidazole |
6.392 |
7.090 |
-0.698 |
C3H4N2 |
1H-Imidazole |
6.393 |
7.090 |
-0.697 |
N2H4 |
Hydrazine |
2.764 |
3.460 |
-0.697 |
N2H4 |
Hydrazine |
2.764 |
3.460 |
-0.697 |
C4H6O2 |
2,3-Butanedione |
7.505 |
8.201 |
-0.695 |
C6H5Cl |
chlorobenzene |
11.172 |
11.861 |
-0.689 |
NO2 |
Nitrogen dioxide |
2.223 |
2.910 |
-0.687 |
NO2 |
Nitrogen dioxide |
2.223 |
2.910 |
-0.687 |
NO2 |
Nitrogen dioxide |
2.223 |
2.910 |
-0.687 |
C6H10 |
1-Hexyne |
10.214 |
10.900 |
-0.687 |
CH2CHCHO |
Acrolein |
5.694 |
6.379 |
-0.685 |
C5H10O |
2-Pentanone |
9.245 |
9.930 |
-0.685 |
CH2CHCHO |
Acrolein |
5.694 |
6.379 |
-0.685 |
CH2CHCHO |
Acrolein |
5.694 |
6.379 |
-0.685 |
SO2 |
Sulfur dioxide |
3.208 |
3.882 |
-0.674 |
SO2 |
Sulfur dioxide |
3.209 |
3.882 |
-0.674 |
SO2 |
Sulfur dioxide |
3.209 |
3.882 |
-0.674 |
C3H8O2 |
Methane, dimethoxy- |
7.031 |
7.700 |
-0.668 |
C5H12O |
Propane, 1-ethoxy- |
10.014 |
10.680 |
-0.666 |
CHOCH2CH2CH3 |
Butanal |
7.514 |
8.180 |
-0.665 |
C3H7NO |
dimethylformamide |
7.144 |
7.809 |
-0.665 |
NF3 |
Nitrogen trifluoride |
2.148 |
2.810 |
-0.662 |
NF3 |
Nitrogen trifluoride |
2.148 |
2.810 |
-0.662 |
NF3 |
Nitrogen trifluoride |
2.148 |
2.810 |
-0.662 |
C2N2 |
Cyanogen |
4.353 |
5.015 |
-0.661 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.342 |
8.000 |
-0.659 |
CF3CHF2 |
pentafluoroethane |
3.965 |
4.623 |
-0.658 |
C2H2 |
Acetylene |
2.836 |
3.487 |
-0.651 |
C2H2 |
Acetylene |
2.836 |
3.487 |
-0.650 |
C2H4 |
Ethylene |
3.540 |
4.188 |
-0.648 |
C2H4 |
Ethylene |
3.540 |
4.188 |
-0.648 |
GeF4 |
Germanium tetrafluoride |
3.403 |
4.050 |
-0.647 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.234 |
7.880 |
-0.646 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.234 |
7.880 |
-0.646 |
GeF4 |
Germanium tetrafluoride |
3.405 |
4.050 |
-0.645 |
C5H11N |
Piperidine |
9.678 |
10.320 |
-0.641 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.910 |
4.549 |
-0.639 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.413 |
8.049 |
-0.636 |
C2F6 |
hexafluoroethane |
4.032 |
4.668 |
-0.636 |
C3H8O3 |
1,2,3-Propanetriol |
7.235 |
7.860 |
-0.625 |
C6H5CH3 |
toluene |
11.236 |
11.861 |
-0.625 |
CH3COOH |
Acetic acid |
4.526 |
5.149 |
-0.624 |
CH3COOH |
Acetic acid |
4.526 |
5.149 |
-0.624 |
CH3NO2 |
Methane, nitro- |
4.179 |
4.800 |
-0.621 |
CH3NO2 |
Methane, nitro- |
4.179 |
4.800 |
-0.621 |
C5H12 |
Pentane |
9.273 |
9.879 |
-0.607 |
C3H6 |
Cyclopropane |
5.041 |
5.640 |
-0.599 |
CH3CH2CHO |
Propanal |
5.755 |
6.350 |
-0.595 |
CH3CH2CHO |
Propanal |
5.755 |
6.350 |
-0.595 |
C2H4O |
Ethylene oxide |
3.838 |
4.431 |
-0.593 |
C2H4O |
Ethylene oxide |
3.838 |
4.431 |
-0.593 |
C2H4O |
Ethylene oxide |
3.838 |
4.431 |
-0.593 |
CH2CHCH2CH3 |
1-Butene |
7.238 |
7.830 |
-0.592 |
CH2CHCH2CH3 |
1-Butene |
7.238 |
7.830 |
-0.592 |
CH3CH2OH |
Ethanol |
4.524 |
5.112 |
-0.589 |
CH3CH2OH |
Ethanol |
4.525 |
5.112 |
-0.588 |
CH3CH2OH |
Ethanol |
4.525 |
5.112 |
-0.588 |
CH3CH2CH2CH3 |
Butane |
7.433 |
8.020 |
-0.587 |
C4H4S |
Thiophene |
8.424 |
9.010 |
-0.586 |
CH2CHCH3 |
Propene |
5.409 |
5.990 |
-0.580 |
N2O |
Nitrous oxide |
2.418 |
2.998 |
-0.580 |
N2O |
Nitrous oxide |
2.418 |
2.998 |
-0.580 |
CH2CHCH3 |
Propene |
5.410 |
5.990 |
-0.580 |
N2O |
Nitrous oxide |
2.419 |
2.998 |
-0.579 |
CHONH2 |
formamide |
3.501 |
4.080 |
-0.579 |
CHONH2 |
formamide |
3.501 |
4.080 |
-0.578 |
CHONH2 |
formamide |
3.501 |
4.080 |
-0.578 |
CH3OCH3 |
Dimethyl ether |
4.582 |
5.160 |
-0.578 |
CH3OCH3 |
Dimethyl ether |
4.582 |
5.160 |
-0.578 |
CH3OCH3 |
Dimethyl ether |
4.583 |
5.160 |
-0.576 |
SO3 |
Sulfur trioxide |
3.723 |
4.297 |
-0.575 |
SO3 |
Sulfur trioxide |
3.723 |
4.297 |
-0.574 |
C2H5CN |
ethyl cyanide |
5.666 |
6.240 |
-0.574 |
CH3SH |
Methanethiol |
4.613 |
5.186 |
-0.573 |
CH3SH |
Methanethiol |
4.614 |
5.186 |
-0.573 |
CH3SH |
Methanethiol |
4.614 |
5.186 |
-0.573 |
C6H14 |
Hexane |
11.065 |
11.630 |
-0.565 |
C4H10O |
2-Butanol, (.+/-.)- |
8.005 |
8.570 |
-0.564 |
C3H5Cl |
1-Propene, 3-chloro- |
6.842 |
7.400 |
-0.558 |
C8H18 |
Octane |
14.685 |
15.239 |
-0.555 |
C10H16 |
adamantane |
15.377 |
15.930 |
-0.553 |
CH2F2 |
Methane, difluoro- |
2.209 |
2.761 |
-0.552 |
CH2F2 |
Methane, difluoro- |
2.210 |
2.761 |
-0.551 |
CH2F2 |
Methane, difluoro- |
2.210 |
2.761 |
-0.551 |
C4H8O2 |
1,4-Dioxane |
7.885 |
8.430 |
-0.545 |
CHF3 |
Methane, trifluoro- |
2.256 |
2.801 |
-0.545 |
CHF3 |
Methane, trifluoro- |
2.256 |
2.801 |
-0.544 |
CHF3 |
Methane, trifluoro- |
2.256 |
2.801 |
-0.544 |
C4H10O |
1-Butanol |
8.027 |
8.570 |
-0.543 |
C4H10O |
1-Butanol |
8.028 |
8.570 |
-0.541 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.189 |
13.729 |
-0.540 |
C4H5N |
(E)-2-Butenenitrile |
7.664 |
8.201 |
-0.537 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.347 |
7.880 |
-0.533 |
C6H5NO2 |
Nitrobenzene |
11.729 |
12.259 |
-0.531 |
CF4 |
Carbon tetrafluoride |
2.294 |
2.824 |
-0.530 |
CH3CH2CH2CH3 |
Butane |
7.499 |
8.020 |
-0.520 |
CH3CH2CH2CH3 |
Butane |
7.500 |
8.020 |
-0.520 |
CH3CH(CH3)CH3 |
Isobutane |
7.491 |
8.009 |
-0.518 |
CH3CH(CH3)CH3 |
Isobutane |
7.491 |
8.009 |
-0.518 |
HCOOC2H5 |
Ethyl formate |
6.365 |
6.880 |
-0.515 |
CH3COOCH3 |
methyl acetate |
6.296 |
6.811 |
-0.514 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.895 |
4.400 |
-0.504 |
CH3OCHO |
methyl formate |
4.547 |
5.050 |
-0.504 |
CH3OCHO |
methyl formate |
4.547 |
5.050 |
-0.504 |
CH3CONH2 |
Acetamide |
5.167 |
5.670 |
-0.503 |
CH3CONH2 |
Acetamide |
5.167 |
5.670 |
-0.503 |
CH3COCH3 |
Acetone |
5.767 |
6.270 |
-0.503 |
H2CO |
Formaldehyde |
2.267 |
2.770 |
-0.502 |
H2CO |
Formaldehyde |
2.268 |
2.770 |
-0.502 |
CH3COCH3 |
Acetone |
5.768 |
6.270 |
-0.501 |
H2CO |
Formaldehyde |
2.269 |
2.770 |
-0.500 |
C4H8O2 |
Ethyl acetate |
8.125 |
8.620 |
-0.495 |
C4H10O |
Ethoxy ethane |
8.239 |
8.730 |
-0.491 |
C4H10O |
Ethoxy ethane |
8.240 |
8.730 |
-0.489 |
NH3 |
Ammonia |
1.616 |
2.103 |
-0.487 |
NH3 |
Ammonia |
1.616 |
2.103 |
-0.486 |
NH3 |
Ammonia |
1.618 |
2.103 |
-0.485 |
SiF4 |
Silicon tetrafluoride |
2.837 |
3.319 |
-0.483 |
HCOOH |
Formic acid |
2.841 |
3.319 |
-0.478 |
HCOOH |
Formic acid |
2.842 |
3.319 |
-0.478 |
HCOOH |
Formic acid |
2.842 |
3.319 |
-0.478 |
SiH4 |
Silane |
4.307 |
4.777 |
-0.470 |
SiH4 |
Silane |
4.308 |
4.777 |
-0.469 |
SiH4 |
Silane |
4.308 |
4.777 |
-0.469 |
CH3OH |
Methyl alcohol |
2.747 |
3.210 |
-0.462 |
C3H6O3 |
1,3,5-Trioxane |
6.560 |
7.020 |
-0.460 |
HCN |
Hydrogen cyanide |
2.135 |
2.593 |
-0.458 |
HCN |
Hydrogen cyanide |
2.135 |
2.593 |
-0.458 |
H2O |
Water |
1.043 |
1.501 |
-0.458 |
H2O |
Water |
1.043 |
1.501 |
-0.458 |
H2O |
Water |
1.043 |
1.501 |
-0.458 |
HCN |
Hydrogen cyanide |
2.136 |
2.593 |
-0.458 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.139 |
9.591 |
-0.452 |
O2 |
Oxygen diatomic |
1.118 |
1.562 |
-0.444 |
O2 |
Oxygen diatomic |
1.118 |
1.562 |
-0.444 |
HCOOH |
Formic acid |
2.894 |
3.319 |
-0.425 |
C3H7OH |
1-Propanol |
6.246 |
6.670 |
-0.424 |
PF5 |
Phosphorus pentafluoride |
3.231 |
3.650 |
-0.419 |
PF5 |
Phosphorus pentafluoride |
3.232 |
3.650 |
-0.418 |
NO |
Nitric oxide |
1.285 |
1.698 |
-0.414 |
NO |
Nitric oxide |
1.285 |
1.698 |
-0.414 |
C4H2 |
Diacetylene |
6.398 |
6.811 |
-0.412 |
CH3NH2 |
methyl amine |
3.345 |
3.754 |
-0.409 |
CH3NH2 |
methyl amine |
3.345 |
3.754 |
-0.409 |
CH3NH2 |
methyl amine |
3.345 |
3.754 |
-0.409 |
C3H7OH |
1-Propanol |
6.262 |
6.670 |
-0.408 |
C3H7OH |
1-Propanol |
6.262 |
6.670 |
-0.408 |
CH2CCH2 |
allene |
5.301 |
5.690 |
-0.389 |
CH2CCH2 |
allene |
5.301 |
5.690 |
-0.389 |
B2H6 |
Diborane |
4.727 |
5.115 |
-0.388 |
B2H6 |
Diborane |
4.728 |
5.115 |
-0.388 |
B2H6 |
Diborane |
4.728 |
5.115 |
-0.388 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.286 |
6.670 |
-0.384 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.286 |
6.670 |
-0.384 |
CH3CN |
Acetonitrile |
3.917 |
4.280 |
-0.363 |
CH3CN |
Acetonitrile |
3.918 |
4.280 |
-0.362 |
F2 |
Fluorine diatomic |
0.802 |
1.160 |
-0.358 |
PH3 |
Phosphine |
3.886 |
4.237 |
-0.350 |
PH3 |
Phosphine |
3.886 |
4.237 |
-0.350 |
PH3 |
Phosphine |
3.887 |
4.237 |
-0.349 |
CH3F |
Methyl fluoride |
2.194 |
2.540 |
-0.346 |
CH3F |
Methyl fluoride |
2.194 |
2.540 |
-0.345 |
CH3F |
Methyl fluoride |
2.196 |
2.540 |
-0.344 |
CO2 |
Carbon dioxide |
2.175 |
2.507 |
-0.332 |
CO2 |
Carbon dioxide |
2.175 |
2.507 |
-0.332 |
C3F6 |
hexafluoropropene |
5.549 |
5.838 |
-0.290 |
N2 |
Nitrogen diatomic |
1.430 |
1.710 |
-0.280 |
N2 |
Nitrogen diatomic |
1.430 |
1.710 |
-0.280 |
N2 |
Nitrogen diatomic |
1.430 |
1.710 |
-0.280 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.267 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.267 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.267 |
CO |
Carbon monoxide |
1.690 |
1.953 |
-0.263 |
CO |
Carbon monoxide |
1.690 |
1.953 |
-0.263 |
CH3NHCH3 |
Dimethylamine |
5.184 |
5.447 |
-0.263 |
CH3NHCH3 |
Dimethylamine |
5.184 |
5.447 |
-0.263 |
C2H5SC2H5 |
Diethyl sulfide |
10.294 |
10.549 |
-0.255 |
FCN |
Cyanogen fluoride |
2.298 |
2.550 |
-0.252 |
FCN |
Cyanogen fluoride |
2.298 |
2.550 |
-0.252 |
C2H6 |
Ethane |
3.981 |
4.226 |
-0.245 |
C2H6 |
Ethane |
3.981 |
4.226 |
-0.245 |
C2H5F |
fluoroethane |
3.937 |
4.164 |
-0.227 |
C2H5F |
fluoroethane |
3.937 |
4.164 |
-0.227 |
CH3COCH3 |
Acetone |
6.046 |
6.270 |
-0.224 |
CH4 |
Methane |
2.230 |
2.448 |
-0.218 |
CH4 |
Methane |
2.231 |
2.448 |
-0.217 |
HD |
Deuterium hydride |
0.587 |
0.791 |
-0.204 |
CH3CHO |
Acetaldehyde |
4.076 |
4.278 |
-0.202 |
CH3CHO |
Acetaldehyde |
4.077 |
4.278 |
-0.202 |
CH3CHO |
Acetaldehyde |
4.077 |
4.278 |
-0.202 |
H2 |
Hydrogen diatomic |
0.587 |
0.787 |
-0.201 |
D2 |
Deuterium diatomic |
0.587 |
0.783 |
-0.196 |
C3H8 |
Propane |
5.738 |
5.921 |
-0.184 |
C3H8 |
Propane |
5.738 |
5.921 |
-0.184 |
C3H8 |
Propane |
5.738 |
5.921 |
-0.184 |
C3H2N2 |
Malononitrile |
5.669 |
5.790 |
-0.121 |
GeH4 |
Germane |
4.716 |
4.770 |
-0.054 |
GeH4 |
Germane |
4.716 |
4.770 |
-0.054 |
GeH4 |
Germane |
4.716 |
4.770 |
-0.054 |
N(CH3)3 |
Trimethylamine |
7.056 |
7.076 |
-0.020 |
N(CH3)3 |
Trimethylamine |
7.056 |
7.076 |
-0.020 |
H2+ |
Hydrogen cation |
0.526 |
0.469 |
0.057 |
C6F6 |
hexafluorobenzene |
9.681 |
9.580 |
0.101 |
C12H10 |
biphenyl |
19.772 |
19.640 |
0.132 |
C5H8 |
Spiropentane |
8.193 |
8.049 |
0.144 |
C5H12 |
Butane, 2-methyl- |
9.201 |
8.770 |
0.431 |
B3N3H6 |
borazine |
8.655 |
8.000 |
0.655 |
C10H8 |
Azulene |
17.975 |
15.520 |
2.455 |
MgO |
magnesium oxide |
6.921 |
1.750 |
5.170 |
CaO |
Calcium monoxide |
9.836 |
2.841 |
6.995 |