species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.888 |
|
|
N2 |
Nitrogen diatomic |
-4.555 |
1.710 |
-6.265 |
NaLi |
lithium sodium |
35.282 |
39.999 |
-4.717 |
NaLi |
lithium sodium |
35.320 |
39.999 |
-4.680 |
ClF3 |
Chlorine trifluoride |
3.230 |
7.483 |
-4.253 |
SiH3Cl |
chlorosilane |
5.124 |
9.113 |
-3.990 |
SiH3Cl |
chlorosilane |
5.127 |
9.113 |
-3.986 |
ClF3 |
Chlorine trifluoride |
3.684 |
7.483 |
-3.799 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.829 |
12.499 |
-3.671 |
C60 |
Buckminsterfullerene |
75.899 |
79.000 |
-3.101 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.916 |
10.000 |
-3.084 |
TiCl4 |
Titanium tetrachloride |
11.942 |
15.001 |
-3.059 |
C6H5Br |
bromobenzene |
11.673 |
14.700 |
-3.027 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.988 |
10.000 |
-3.012 |
PBr3 |
Phosphorus tribromide |
11.549 |
14.380 |
-2.831 |
CHBr3 |
bromoform |
9.035 |
11.840 |
-2.805 |
CSe2 |
Carbon diselenide |
8.777 |
11.269 |
-2.492 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.814 |
11.301 |
-2.487 |
CS2 |
Carbon disulfide |
6.267 |
8.749 |
-2.481 |
CS2 |
Carbon disulfide |
6.268 |
8.749 |
-2.481 |
PCl3 |
Phosphorus trichloride |
8.296 |
10.634 |
-2.337 |
CH2Br2 |
dibromomethane |
6.353 |
8.680 |
-2.327 |
CH2Br2 |
dibromomethane |
6.356 |
8.680 |
-2.324 |
Br2 |
Bromine diatomic |
4.290 |
6.431 |
-2.141 |
Br2 |
Bromine diatomic |
4.291 |
6.431 |
-2.140 |
Cl2CS |
Thiophosgene |
7.439 |
9.573 |
-2.134 |
BCl3 |
Borane, trichloro- |
6.570 |
8.700 |
-2.130 |
BCl3 |
Borane, trichloro- |
6.573 |
8.700 |
-2.127 |
C16H10 |
Pyrene |
27.613 |
29.720 |
-2.107 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.200 |
10.260 |
-2.060 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.842 |
17.886 |
-2.044 |
CCl4 |
Carbon tetrachloride |
7.966 |
10.002 |
-2.037 |
SiCl4 |
Silane, tetrachloro- |
9.236 |
11.269 |
-2.034 |
BBr3 |
Boron tribromide |
9.320 |
11.351 |
-2.031 |
CCl4 |
Carbon tetrachloride |
7.972 |
10.002 |
-2.031 |
HCCCl |
Chloroacetylene |
4.046 |
6.070 |
-2.023 |
CH2Cl2 |
Methylene chloride |
4.643 |
6.659 |
-2.016 |
CH2Cl2 |
Methylene chloride |
4.644 |
6.659 |
-2.015 |
CH2CHCHCH2 |
1,3-Butadiene |
6.866 |
8.881 |
-2.014 |
C2H3Br |
vinyl bromide |
5.618 |
7.590 |
-1.972 |
Cl2 |
Chlorine diatomic |
2.665 |
4.610 |
-1.945 |
CFCl3 |
Trichloromonofluoromethane |
6.338 |
8.249 |
-1.911 |
C5H12O |
1-Pentanol |
9.698 |
11.581 |
-1.883 |
CCl3CHO |
trichloroacetaldehyde |
8.627 |
10.500 |
-1.874 |
P |
Phosphorus atom |
1.766 |
3.630 |
-1.864 |
GeCl4 |
Germanium Tetrachloride |
10.637 |
12.490 |
-1.854 |
CHFCl2 |
fluorodichloromethane |
4.765 |
6.611 |
-1.846 |
CHCl3 |
Chloroform |
6.288 |
8.129 |
-1.841 |
CHCl3 |
Chloroform |
6.288 |
8.129 |
-1.841 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.232 |
8.030 |
-1.799 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.363 |
10.120 |
-1.756 |
CCl2O |
Phosgene |
5.060 |
6.790 |
-1.730 |
CHClCCl2 |
Trichloroethylene |
8.028 |
9.751 |
-1.723 |
BrCN |
Cyanogen bromide |
4.129 |
5.824 |
-1.695 |
BrCN |
Cyanogen bromide |
4.129 |
5.824 |
-1.694 |
CH3Br |
methyl bromide |
3.938 |
5.610 |
-1.672 |
CH3Br |
methyl bromide |
3.941 |
5.610 |
-1.669 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.489 |
8.150 |
-1.661 |
CH3CHBrCH3 |
i-propyl bromide |
7.956 |
9.600 |
-1.644 |
HBr |
hydrogen bromide |
1.986 |
3.616 |
-1.629 |
C2H3Cl |
Ethene, chloro- |
4.793 |
6.410 |
-1.617 |
CF2Cl2 |
difluorodichloromethane |
4.762 |
6.370 |
-1.609 |
CF2Cl2 |
difluorodichloromethane |
4.763 |
6.370 |
-1.607 |
BeH2 |
beryllium dihydride |
2.756 |
4.340 |
-1.584 |
C14H10 |
Anthracene |
25.119 |
26.700 |
-1.581 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.433 |
8.000 |
-1.568 |
CF3Br |
Bromotrifluoromethane |
4.114 |
5.650 |
-1.536 |
CF3Br |
Bromotrifluoromethane |
4.116 |
5.650 |
-1.534 |
CH2CHCHCH2 |
1,3-Butadiene |
7.353 |
8.881 |
-1.527 |
H2Se |
Hydrogen selenide |
3.259 |
4.770 |
-1.511 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.348 |
7.830 |
-1.482 |
C2H4S |
Thiirane |
5.440 |
6.910 |
-1.470 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.695 |
8.161 |
-1.466 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.146 |
15.610 |
-1.464 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.148 |
15.610 |
-1.462 |
CH3CH2Cl |
Ethyl chloride |
5.148 |
6.590 |
-1.442 |
OCS |
Carbonyl sulfide |
3.678 |
5.090 |
-1.412 |
OCS |
Carbonyl sulfide |
3.678 |
5.090 |
-1.412 |
PF3 |
Phosphorus trifluoride |
3.015 |
4.414 |
-1.400 |
CH3SCH3 |
Dimethyl sulfide |
6.171 |
7.550 |
-1.379 |
CH3SCH3 |
Dimethyl sulfide |
6.173 |
7.550 |
-1.377 |
CF3Cl |
Methane, chlorotrifluoro- |
3.295 |
4.650 |
-1.355 |
CF3Cl |
Methane, chlorotrifluoro- |
3.295 |
4.650 |
-1.355 |
N2O4 |
Dinitrogen tetroxide |
5.146 |
6.495 |
-1.349 |
N2O4 |
Dinitrogen tetroxide |
5.147 |
6.495 |
-1.348 |
C5H11Cl |
Pentane, 1-chloro- |
10.661 |
12.000 |
-1.339 |
C6H5OCH3 |
Anisole |
11.767 |
13.100 |
-1.333 |
C6H5CHO |
benzaldehyde |
11.484 |
12.800 |
-1.316 |
C6H5CHO |
benzaldehyde |
11.486 |
12.800 |
-1.314 |
C2H5Br |
Ethyl bromide |
5.977 |
7.280 |
-1.304 |
C2H5Br |
Ethyl bromide |
5.977 |
7.280 |
-1.303 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.708 |
8.000 |
-1.292 |
C10H8 |
naphthalene |
16.129 |
17.400 |
-1.271 |
H2S |
Hydrogen sulfide |
2.366 |
3.631 |
-1.264 |
H2S |
Hydrogen sulfide |
2.368 |
3.631 |
-1.263 |
CH3Cl |
Methyl chloride |
3.175 |
4.416 |
-1.241 |
CH3Cl |
Methyl chloride |
3.175 |
4.416 |
-1.240 |
CH2FCl |
fluorochloromethane |
3.276 |
4.509 |
-1.233 |
C5H5N |
Pyridine |
8.260 |
9.493 |
-1.233 |
C3F8 |
perfluoropropane |
5.293 |
6.525 |
-1.231 |
C6H5F |
Fluorobenzene |
8.986 |
10.200 |
-1.214 |
CH3CH2SH |
ethanethiol |
6.175 |
7.380 |
-1.204 |
CH3CH2CH2Br |
n-propyl bromide |
7.870 |
9.070 |
-1.200 |
O3 |
Ozone |
1.892 |
3.079 |
-1.187 |
C6H5OH |
phenol |
9.725 |
10.909 |
-1.184 |
C2H6O2S |
Dimethyl sulfone |
7.223 |
8.401 |
-1.178 |
HCl |
Hydrogen chloride |
1.340 |
2.515 |
-1.175 |
HCl |
Hydrogen chloride |
1.340 |
2.515 |
-1.175 |
CH3C6H4CH3 |
paraxylene |
13.105 |
14.260 |
-1.155 |
C4H5N |
Pyrrole |
6.792 |
7.940 |
-1.148 |
C6H5Cl |
chlorobenzene |
10.738 |
11.861 |
-1.123 |
C3H4N2 |
1H-Pyrazole |
6.108 |
7.230 |
-1.122 |
C4H4O |
Furan |
6.113 |
7.230 |
-1.117 |
C4H4O |
Furan |
6.114 |
7.230 |
-1.116 |
CHF2Cl |
difluorochloromethane |
3.327 |
4.440 |
-1.113 |
As4 |
Arsenic tetramer |
16.193 |
17.293 |
-1.100 |
C4H4N2O2 |
Uracil |
8.990 |
10.090 |
-1.100 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.633 |
13.729 |
-1.096 |
CH3CH2SH |
ethanethiol |
6.284 |
7.380 |
-1.095 |
As4 |
Arsenic tetramer |
16.202 |
17.293 |
-1.091 |
C6H4O2 |
parabenzoquinone |
10.141 |
11.229 |
-1.089 |
C3H8O2 |
Methane, dimethoxy- |
6.615 |
7.700 |
-1.085 |
C5H12 |
Propane, 2,2-dimethyl- |
9.159 |
10.240 |
-1.080 |
CH3CH2CH2CN |
Butanenitrile |
7.322 |
8.400 |
-1.078 |
CH3CCH |
propyne |
4.477 |
5.550 |
-1.073 |
CH3CCH |
propyne |
4.477 |
5.550 |
-1.073 |
CHCCH2CH3 |
1-Butyne |
6.348 |
7.410 |
-1.062 |
CH2CO |
Ketene |
3.347 |
4.400 |
-1.053 |
CH2CO |
Ketene |
3.347 |
4.400 |
-1.052 |
C6H5CHCH2 |
Styrene |
13.358 |
14.409 |
-1.052 |
C2H8N2 |
Ethylenediamine |
6.173 |
7.200 |
-1.027 |
C2F6 |
hexafluoroethane |
3.645 |
4.668 |
-1.023 |
AsH3 |
Arsine |
4.453 |
5.468 |
-1.015 |
C6H5NH2 |
aniline |
10.573 |
11.581 |
-1.007 |
C6H12 |
Cyclohexane |
9.996 |
11.000 |
-1.004 |
C6H6 |
Benzene |
8.959 |
9.959 |
-1.000 |
CH2CHCHO |
Acrolein |
5.380 |
6.379 |
-1.000 |
C6H6 |
Benzene |
8.960 |
9.959 |
-0.999 |
C14H10 |
Phenanthrene |
23.786 |
24.779 |
-0.993 |
CF3CHF2 |
pentafluoroethane |
3.638 |
4.623 |
-0.985 |
C2H2 |
Acetylene |
2.502 |
3.487 |
-0.985 |
C2H2 |
Acetylene |
2.502 |
3.487 |
-0.985 |
C3H4N2 |
1H-Imidazole |
6.137 |
7.090 |
-0.953 |
C6H15N |
triethylamine |
12.431 |
13.380 |
-0.949 |
SO2 |
Sulfur dioxide |
2.941 |
3.882 |
-0.942 |
SO2 |
Sulfur dioxide |
2.941 |
3.882 |
-0.941 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.940 |
9.879 |
-0.940 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.833 |
7.769 |
-0.936 |
C4H4S |
Thiophene |
8.075 |
9.010 |
-0.935 |
NO2 |
Nitrogen dioxide |
1.978 |
2.910 |
-0.933 |
NO2 |
Nitrogen dioxide |
1.978 |
2.910 |
-0.932 |
CH3SH |
Methanethiol |
4.258 |
5.186 |
-0.928 |
CH3SH |
Methanethiol |
4.260 |
5.186 |
-0.926 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.637 |
4.549 |
-0.912 |
NH2CH2CH2CH3 |
1-Propanamine |
6.788 |
7.700 |
-0.912 |
CH3CH2COOH |
Propanoic Acid |
6.055 |
6.960 |
-0.905 |
C3H5Cl |
1-Propene, 3-chloro- |
6.503 |
7.400 |
-0.898 |
N2H4 |
Hydrazine |
2.563 |
3.460 |
-0.897 |
C6H10O |
cyclohexanone |
10.165 |
11.061 |
-0.896 |
C6H12 |
hex-1-ene |
10.760 |
11.650 |
-0.890 |
C5H8O |
Cyclopentanone |
8.363 |
9.250 |
-0.886 |
C5H10 |
2-Pentene, (E)- |
8.955 |
9.839 |
-0.884 |
C6H10 |
1-Hexyne |
10.019 |
10.900 |
-0.882 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.120 |
8.000 |
-0.881 |
CH3CCCH3 |
2-Butyne |
6.602 |
7.480 |
-0.879 |
SF6 |
Sulfur Hexafluoride |
3.614 |
4.490 |
-0.876 |
SF6 |
Sulfur Hexafluoride |
3.615 |
4.490 |
-0.875 |
C6H5CH3 |
toluene |
10.989 |
11.861 |
-0.872 |
C2N2 |
Cyanogen |
4.144 |
5.015 |
-0.870 |
C2H6O2 |
1,2-Ethanediol |
4.843 |
5.710 |
-0.867 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.103 |
7.969 |
-0.867 |
Si2H6 |
disilane |
8.543 |
9.410 |
-0.866 |
C5H10O |
3-Pentanone |
9.065 |
9.930 |
-0.865 |
C3H7NO |
dimethylformamide |
6.945 |
7.809 |
-0.864 |
C3H7NO |
dimethylformamide |
6.946 |
7.809 |
-0.864 |
C3H8O2 |
Methane, dimethoxy- |
6.837 |
7.700 |
-0.863 |
C6H12 |
Cyclohexane |
10.139 |
11.000 |
-0.861 |
CH2CHCHO |
Acrolein |
5.519 |
6.379 |
-0.860 |
CH2CHCHO |
Acrolein |
5.520 |
6.379 |
-0.860 |
C4H6O2 |
2,3-Butanedione |
7.350 |
8.201 |
-0.851 |
C4H6O2 |
2,3-Butanedione |
7.350 |
8.201 |
-0.850 |
C4H6O2 |
2,3-Butanedione |
7.351 |
8.201 |
-0.850 |
CH3COCH2CH3 |
2-Butanone |
7.351 |
8.190 |
-0.840 |
CH3COCH2CH3 |
2-Butanone |
7.352 |
8.190 |
-0.838 |
C2H4 |
Ethylene |
3.351 |
4.188 |
-0.837 |
CH2CHCH2CH2CH3 |
1-pentene |
8.813 |
9.650 |
-0.836 |
CH3NO2 |
Methane, nitro- |
3.964 |
4.800 |
-0.836 |
C2H4 |
Ethylene |
3.352 |
4.188 |
-0.836 |
NF3 |
Nitrogen trifluoride |
1.977 |
2.810 |
-0.833 |
P4 |
Phosphorus tetramer |
12.756 |
13.589 |
-0.832 |
NF3 |
Nitrogen trifluoride |
1.977 |
2.810 |
-0.832 |
N2O |
Nitrous oxide |
2.168 |
2.998 |
-0.830 |
N2O |
Nitrous oxide |
2.168 |
2.998 |
-0.830 |
C4H10O |
Methyl propyl ether |
8.033 |
8.860 |
-0.827 |
C4H2 |
Diacetylene |
5.986 |
6.811 |
-0.824 |
CF4 |
Carbon tetrafluoride |
2.006 |
2.824 |
-0.819 |
CHOCHCHCH3 |
2-Butenal |
7.684 |
8.500 |
-0.816 |
CH3COOH |
Acetic acid |
4.341 |
5.149 |
-0.808 |
SiF4 |
Silicon tetrafluoride |
2.511 |
3.319 |
-0.808 |
C5H10 |
Cyclopentane |
8.362 |
9.170 |
-0.808 |
CH3CH2NH2 |
Ethylamine |
5.063 |
5.870 |
-0.806 |
C6H5NO2 |
Nitrobenzene |
11.456 |
12.259 |
-0.803 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.089 |
7.880 |
-0.792 |
F2SO |
Thionyl Fluoride |
3.139 |
3.927 |
-0.788 |
C3H8O3 |
1,2,3-Propanetriol |
7.072 |
7.860 |
-0.788 |
SO3 |
Sulfur trioxide |
3.510 |
4.297 |
-0.788 |
SO3 |
Sulfur trioxide |
3.510 |
4.297 |
-0.788 |
C5H10O |
2-Pentanone |
9.145 |
9.930 |
-0.785 |
C5H10O |
2-Pentanone |
9.145 |
9.930 |
-0.785 |
CHF3 |
Methane, trifluoro- |
2.021 |
2.801 |
-0.779 |
CHF3 |
Methane, trifluoro- |
2.022 |
2.801 |
-0.779 |
CHOCH2CH2CH3 |
Butanal |
7.403 |
8.180 |
-0.777 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.282 |
8.049 |
-0.767 |
C5H12O |
Propane, 1-ethoxy- |
9.914 |
10.680 |
-0.765 |
CHONH2 |
formamide |
3.322 |
4.080 |
-0.758 |
CHONH2 |
formamide |
3.322 |
4.080 |
-0.758 |
SiH4 |
Silane |
4.029 |
4.777 |
-0.748 |
SiH4 |
Silane |
4.035 |
4.777 |
-0.742 |
CH2F2 |
Methane, difluoro- |
2.019 |
2.761 |
-0.741 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.659 |
4.400 |
-0.741 |
CH2F2 |
Methane, difluoro- |
2.020 |
2.761 |
-0.740 |
CH3OCH3 |
Dimethyl ether |
4.420 |
5.160 |
-0.740 |
CH3OCH3 |
Dimethyl ether |
4.421 |
5.160 |
-0.739 |
C5H11N |
Piperidine |
9.583 |
10.320 |
-0.736 |
C2H4O |
Ethylene oxide |
3.696 |
4.431 |
-0.734 |
CH2CHCH3 |
Propene |
5.255 |
5.990 |
-0.734 |
CH2CHCH3 |
Propene |
5.256 |
5.990 |
-0.734 |
C2H5CN |
ethyl cyanide |
5.507 |
6.240 |
-0.733 |
C2H5CN |
ethyl cyanide |
5.508 |
6.240 |
-0.732 |
C2H4O |
Ethylene oxide |
3.699 |
4.431 |
-0.732 |
GeF4 |
Germanium tetrafluoride |
3.319 |
4.050 |
-0.731 |
C3H6 |
Cyclopropane |
4.909 |
5.640 |
-0.731 |
C3H6 |
Cyclopropane |
4.910 |
5.640 |
-0.730 |
CH3CH2OH |
Ethanol |
4.385 |
5.112 |
-0.727 |
SeF6 |
Selenium hexafluoride |
4.594 |
5.320 |
-0.726 |
CH3CH2OH |
Ethanol |
4.387 |
5.112 |
-0.726 |
GeF4 |
Germanium tetrafluoride |
3.324 |
4.050 |
-0.726 |
CH2CHCH2CH3 |
1-Butene |
7.106 |
7.830 |
-0.724 |
CH3CH2CHO |
Propanal |
5.630 |
6.350 |
-0.720 |
CH2CHCH2CH2CH3 |
1-pentene |
8.931 |
9.650 |
-0.719 |
CH3OCHO |
methyl formate |
4.331 |
5.050 |
-0.719 |
CH3COOCH3 |
methyl acetate |
6.102 |
6.811 |
-0.709 |
C5H12 |
Pentane |
9.176 |
9.879 |
-0.703 |
HCOOC2H5 |
Ethyl formate |
6.178 |
6.880 |
-0.702 |
CH3CH2CH2CH3 |
Butane |
7.330 |
8.020 |
-0.690 |
PF5 |
Phosphorus pentafluoride |
2.962 |
3.650 |
-0.688 |
PF5 |
Phosphorus pentafluoride |
2.963 |
3.650 |
-0.687 |
CH3CONH2 |
Acetamide |
4.986 |
5.670 |
-0.684 |
C4H10O |
1-Butanol |
7.898 |
8.570 |
-0.671 |
HCOOH |
Formic acid |
2.652 |
3.319 |
-0.668 |
HCOOH |
Formic acid |
2.652 |
3.319 |
-0.667 |
C4H10O |
1-Butanol |
7.905 |
8.570 |
-0.664 |
O2 |
Oxygen diatomic |
0.900 |
1.562 |
-0.662 |
O2 |
Oxygen diatomic |
0.900 |
1.562 |
-0.662 |
HCN |
Hydrogen cyanide |
1.931 |
2.593 |
-0.662 |
HCN |
Hydrogen cyanide |
1.932 |
2.593 |
-0.662 |
C4H8O2 |
Ethyl acetate |
7.963 |
8.620 |
-0.656 |
C5H11N |
Piperidine |
9.665 |
10.320 |
-0.655 |
H2CO |
Formaldehyde |
2.119 |
2.770 |
-0.650 |
H2CO |
Formaldehyde |
2.120 |
2.770 |
-0.650 |
C4H10O |
2-Butanol, (.+/-.)- |
7.921 |
8.570 |
-0.648 |
C3F6 |
hexafluoropropene |
5.190 |
5.838 |
-0.648 |
C6H14 |
Hexane |
10.983 |
11.630 |
-0.646 |
NH3 |
Ammonia |
1.456 |
2.103 |
-0.646 |
NH3 |
Ammonia |
1.457 |
2.103 |
-0.645 |
C3H6O3 |
1,3,5-Trioxane |
6.379 |
7.020 |
-0.641 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.246 |
7.880 |
-0.634 |
C3H7OC3H7 |
di-n-propyl ether |
11.586 |
12.219 |
-0.633 |
CH2CCH2 |
allene |
5.060 |
5.690 |
-0.630 |
CH2CCH2 |
allene |
5.061 |
5.690 |
-0.629 |
CH3OH |
Methyl alcohol |
2.582 |
3.210 |
-0.628 |
CH3OH |
Methyl alcohol |
2.583 |
3.210 |
-0.627 |
CH3CH2CH2CH3 |
Butane |
7.394 |
8.020 |
-0.626 |
BF3 |
Borane, trifluoro- |
1.796 |
2.420 |
-0.624 |
C4H5N |
(E)-2-Butenenitrile |
7.583 |
8.201 |
-0.618 |
HCOOH |
Formic acid |
2.705 |
3.319 |
-0.614 |
C8H18 |
Octane |
14.627 |
15.239 |
-0.613 |
CH3COCH3 |
Acetone |
5.659 |
6.270 |
-0.611 |
CH3COCH3 |
Acetone |
5.659 |
6.270 |
-0.611 |
PH3 |
Phosphine |
3.626 |
4.237 |
-0.611 |
CH3COCH3 |
Acetone |
5.660 |
6.270 |
-0.610 |
PH3 |
Phosphine |
3.628 |
4.237 |
-0.608 |
CH3CH(CH3)CH3 |
Isobutane |
7.405 |
8.009 |
-0.605 |
C4H10O |
Ethoxy ethane |
8.125 |
8.730 |
-0.604 |
C4H10O |
Ethoxy ethane |
8.127 |
8.730 |
-0.602 |
H2O |
Water |
0.899 |
1.501 |
-0.602 |
H2O |
Water |
0.900 |
1.501 |
-0.602 |
C3H7ONO |
Propyl nitrite |
7.902 |
8.500 |
-0.598 |
C4H8O2 |
1,4-Dioxane |
7.833 |
8.430 |
-0.597 |
CO2 |
Carbon dioxide |
1.918 |
2.507 |
-0.589 |
CO2 |
Carbon dioxide |
1.918 |
2.507 |
-0.589 |
O2 |
Oxygen diatomic |
0.980 |
1.562 |
-0.582 |
O2 |
Oxygen diatomic |
0.980 |
1.562 |
-0.581 |
C7H16 |
heptane |
12.795 |
13.371 |
-0.576 |
NO |
Nitric oxide |
1.127 |
1.698 |
-0.571 |
CH3NH2 |
methyl amine |
3.184 |
3.754 |
-0.570 |
CH3NH2 |
methyl amine |
3.184 |
3.754 |
-0.569 |
C3H7OH |
1-Propanol |
6.116 |
6.670 |
-0.554 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.044 |
9.591 |
-0.547 |
CH3CN |
Acetonitrile |
3.737 |
4.280 |
-0.542 |
CH3CN |
Acetonitrile |
3.738 |
4.280 |
-0.542 |
C3H7OH |
1-Propanol |
6.128 |
6.670 |
-0.542 |
C3H7OC3H7 |
di-n-propyl ether |
11.709 |
12.219 |
-0.511 |
CH3F |
Methyl fluoride |
2.033 |
2.540 |
-0.506 |
CH3F |
Methyl fluoride |
2.034 |
2.540 |
-0.506 |
F2 |
Fluorine diatomic |
0.655 |
1.160 |
-0.505 |
F2 |
Fluorine diatomic |
0.656 |
1.160 |
-0.504 |
C2H5SC2H5 |
Diethyl sulfide |
10.056 |
10.549 |
-0.493 |
C3H7ONO |
Propyl nitrite |
8.008 |
8.500 |
-0.491 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.196 |
6.670 |
-0.474 |
C10H16 |
adamantane |
15.458 |
15.930 |
-0.471 |
C6H5CN |
phenyl cyanide |
11.514 |
11.981 |
-0.466 |
FCN |
Cyanogen fluoride |
2.085 |
2.550 |
-0.465 |
C2H6 |
Ethane |
3.770 |
4.226 |
-0.456 |
CO |
Carbon monoxide |
1.541 |
1.953 |
-0.412 |
CH3NHCH3 |
Dimethylamine |
5.037 |
5.447 |
-0.410 |
N2 |
Nitrogen diatomic |
1.303 |
1.710 |
-0.407 |
N2 |
Nitrogen diatomic |
1.303 |
1.710 |
-0.407 |
C2H6 |
Ethane |
3.843 |
4.226 |
-0.383 |
C2H6 |
Ethane |
3.844 |
4.226 |
-0.383 |
HF |
Hydrogen fluoride |
0.418 |
0.800 |
-0.382 |
HF |
Hydrogen fluoride |
0.418 |
0.800 |
-0.382 |
CH4 |
Methane |
2.079 |
2.448 |
-0.369 |
CH4 |
Methane |
2.079 |
2.448 |
-0.369 |
C2H5F |
fluoroethane |
3.801 |
4.164 |
-0.363 |
HD |
Deuterium hydride |
0.451 |
0.791 |
-0.340 |
H2 |
Hydrogen diatomic |
0.451 |
0.787 |
-0.336 |
D2 |
Deuterium diatomic |
0.451 |
0.783 |
-0.332 |
C3H2N2 |
Malononitrile |
5.459 |
5.790 |
-0.331 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.331 |
B2H6 |
Diborane |
4.786 |
5.115 |
-0.330 |
CH3CHO |
Acetaldehyde |
3.968 |
4.278 |
-0.310 |
CH3CHO |
Acetaldehyde |
3.968 |
4.278 |
-0.310 |
C3H8 |
Propane |
5.621 |
5.921 |
-0.300 |
C3H8 |
Propane |
5.624 |
5.921 |
-0.298 |
C6F6 |
hexafluorobenzene |
9.338 |
9.580 |
-0.242 |
CO |
Carbon monoxide |
1.734 |
1.953 |
-0.219 |
CH3COCH3 |
Acetone |
6.074 |
6.270 |
-0.195 |
N(CH3)3 |
Trimethylamine |
6.923 |
7.076 |
-0.152 |
H2+ |
Hydrogen cation |
0.332 |
0.469 |
-0.137 |
GeH4 |
Germane |
4.695 |
4.770 |
-0.075 |
GeH4 |
Germane |
4.697 |
4.770 |
-0.073 |
C12H10 |
biphenyl |
19.672 |
19.640 |
0.031 |
C5H8 |
Spiropentane |
8.094 |
8.049 |
0.044 |
C5H12 |
Butane, 2-methyl- |
9.120 |
8.770 |
0.350 |
C24H12 |
Coronene |
43.002 |
42.499 |
0.502 |
B3N3H6 |
borazine |
8.567 |
8.000 |
0.567 |
C10H8 |
Azulene |
17.528 |
15.520 |
2.008 |
C10H8 |
Azulene |
17.529 |
15.520 |
2.009 |
CaO |
Calcium monoxide |
7.350 |
2.841 |
4.510 |
CaO |
Calcium monoxide |
7.420 |
2.841 |
4.579 |
MgO |
magnesium oxide |
7.295 |
1.750 |
5.545 |
K |
Potassium atom |
75.092 |
43.400 |
31.692 |