species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.010 |
|
|
NaLi |
lithium sodium |
34.186 |
39.999 |
-5.813 |
NaLi |
lithium sodium |
34.186 |
39.999 |
-5.813 |
ClF3 |
Chlorine trifluoride |
3.231 |
7.483 |
-4.252 |
ClF3 |
Chlorine trifluoride |
3.792 |
7.483 |
-3.691 |
SiH3Cl |
chlorosilane |
5.643 |
9.113 |
-3.470 |
SiH3Cl |
chlorosilane |
5.643 |
9.113 |
-3.470 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.037 |
12.499 |
-3.462 |
C60 |
Buckminsterfullerene |
75.903 |
79.000 |
-3.097 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.205 |
10.000 |
-2.794 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.284 |
10.000 |
-2.716 |
C6H5Br |
bromobenzene |
12.179 |
14.700 |
-2.521 |
Li |
Lithium atom |
21.911 |
24.330 |
-2.419 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.083 |
11.301 |
-2.218 |
PBr3 |
Phosphorus tribromide |
12.201 |
14.380 |
-2.179 |
C16H10 |
Pyrene |
27.582 |
29.720 |
-2.138 |
CHBr3 |
bromoform |
9.891 |
11.840 |
-1.949 |
CSe2 |
Carbon diselenide |
9.341 |
11.269 |
-1.928 |
PCl3 |
Phosphorus trichloride |
8.726 |
10.634 |
-1.908 |
CH2CHCHCH2 |
1,3-Butadiene |
7.059 |
8.881 |
-1.822 |
AsCl3 |
Arsenous trichloride |
9.561 |
11.370 |
-1.809 |
CS2 |
Carbon disulfide |
6.962 |
8.749 |
-1.787 |
CS2 |
Carbon disulfide |
6.962 |
8.749 |
-1.787 |
C5H12O |
1-Pentanol |
9.808 |
11.581 |
-1.772 |
GeCl4 |
Germanium Tetrachloride |
10.844 |
12.490 |
-1.647 |
BCl3 |
Borane, trichloro- |
7.064 |
8.700 |
-1.636 |
BCl3 |
Borane, trichloro- |
7.064 |
8.700 |
-1.636 |
Cl2CS |
Thiophosgene |
7.969 |
9.573 |
-1.604 |
CH2Br2 |
dibromomethane |
7.124 |
8.680 |
-1.556 |
CH2Br2 |
dibromomethane |
7.124 |
8.680 |
-1.556 |
BeH2 |
beryllium dihydride |
2.786 |
4.340 |
-1.554 |
BeH2 |
beryllium dihydride |
2.787 |
4.340 |
-1.553 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.730 |
10.260 |
-1.531 |
CCl3CHO |
trichloroacetaldehyde |
8.977 |
10.500 |
-1.524 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.151 |
15.610 |
-1.459 |
C2H3Br |
vinyl bromide |
6.133 |
7.590 |
-1.457 |
CH2Cl2 |
Methylene chloride |
5.207 |
6.659 |
-1.453 |
CH2Cl2 |
Methylene chloride |
5.208 |
6.659 |
-1.451 |
HCCCl |
Chloroacetylene |
4.650 |
6.070 |
-1.420 |
N2O4 |
Dinitrogen tetroxide |
5.115 |
6.495 |
-1.380 |
N2O4 |
Dinitrogen tetroxide |
5.120 |
6.495 |
-1.375 |
CCl4 |
Carbon tetrachloride |
8.639 |
10.002 |
-1.363 |
CCl4 |
Carbon tetrachloride |
8.640 |
10.002 |
-1.363 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.052 |
8.401 |
-1.349 |
SiCl4 |
Silane, tetrachloro- |
9.927 |
11.269 |
-1.342 |
CH2CHCHCH2 |
1,3-Butadiene |
7.554 |
8.881 |
-1.327 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.799 |
10.120 |
-1.321 |
CH3CHBrCH3 |
i-propyl bromide |
8.289 |
9.600 |
-1.311 |
CHFCl2 |
fluorodichloromethane |
5.303 |
6.611 |
-1.307 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.600 |
17.886 |
-1.286 |
CFCl3 |
Trichloromonofluoromethane |
6.979 |
8.249 |
-1.270 |
CCl2O |
Phosgene |
5.523 |
6.790 |
-1.267 |
Cl2 |
Chlorine diatomic |
3.366 |
4.610 |
-1.244 |
Cl2 |
Chlorine diatomic |
3.366 |
4.610 |
-1.244 |
CHCl3 |
Chloroform |
6.909 |
8.129 |
-1.221 |
CHCl3 |
Chloroform |
6.909 |
8.129 |
-1.220 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.817 |
8.030 |
-1.213 |
BrCN |
Cyanogen bromide |
4.616 |
5.824 |
-1.207 |
BrCN |
Cyanogen bromide |
4.616 |
5.824 |
-1.207 |
C2H3Cl |
Ethene, chloro- |
5.204 |
6.410 |
-1.206 |
Br2 |
Bromine diatomic |
5.229 |
6.431 |
-1.202 |
Br2 |
Bromine diatomic |
5.229 |
6.431 |
-1.202 |
C2H6O2S |
Dimethyl sulfone |
7.225 |
8.401 |
-1.176 |
C2H6O2S |
Dimethyl sulfone |
7.225 |
8.401 |
-1.175 |
PF3 |
Phosphorus trifluoride |
3.245 |
4.414 |
-1.169 |
BBr3 |
Boron tribromide |
10.185 |
11.351 |
-1.166 |
H2Se |
Hydrogen selenide |
3.608 |
4.770 |
-1.162 |
H2Se |
Hydrogen selenide |
3.608 |
4.770 |
-1.162 |
C2H4S |
Thiirane |
5.756 |
6.910 |
-1.153 |
C2H4S |
Thiirane |
5.756 |
6.910 |
-1.153 |
C6H5CHO |
benzaldehyde |
11.658 |
12.800 |
-1.142 |
C6H5CHO |
benzaldehyde |
11.658 |
12.800 |
-1.142 |
CH3CH2Cl |
Ethyl chloride |
5.468 |
6.590 |
-1.121 |
C6H5OCH3 |
Anisole |
11.981 |
13.100 |
-1.118 |
CH3Br |
methyl bromide |
4.493 |
5.610 |
-1.117 |
CH3Br |
methyl bromide |
4.493 |
5.610 |
-1.117 |
C5H11Cl |
Pentane, 1-chloro- |
10.906 |
12.000 |
-1.094 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.409 |
6.499 |
-1.091 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.065 |
8.150 |
-1.085 |
C10H8 |
naphthalene |
16.316 |
17.400 |
-1.084 |
C10H8 |
naphthalene |
16.316 |
17.400 |
-1.084 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.100 |
8.161 |
-1.061 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.440 |
6.499 |
-1.059 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.946 |
8.000 |
-1.054 |
CHClCCl2 |
Trichloroethylene |
8.705 |
9.751 |
-1.046 |
CH3SCH3 |
Dimethyl sulfide |
6.507 |
7.550 |
-1.043 |
CH3SCH3 |
Dimethyl sulfide |
6.507 |
7.550 |
-1.043 |
HBr |
hydrogen bromide |
2.576 |
3.616 |
-1.040 |
HBr |
hydrogen bromide |
2.576 |
3.616 |
-1.040 |
P4 |
Phosphorus tetramer |
12.551 |
13.589 |
-1.037 |
CF2Cl2 |
difluorodichloromethane |
5.339 |
6.370 |
-1.031 |
CF2Cl2 |
difluorodichloromethane |
5.340 |
6.370 |
-1.031 |
C5H12 |
Propane, 2,2-dimethyl- |
9.214 |
10.240 |
-1.026 |
As4 |
Arsenic tetramer |
16.282 |
17.293 |
-1.011 |
CF3Br |
Bromotrifluoromethane |
4.648 |
5.650 |
-1.002 |
CF3Br |
Bromotrifluoromethane |
4.648 |
5.650 |
-1.002 |
O3 |
Ozone |
2.092 |
3.079 |
-0.987 |
O3 |
Ozone |
2.092 |
3.079 |
-0.987 |
C6H15N |
triethylamine |
12.399 |
13.380 |
-0.980 |
C6H12 |
hex-1-ene |
10.672 |
11.650 |
-0.978 |
C5H5N |
Pyridine |
8.522 |
9.493 |
-0.971 |
C6H12 |
Cyclohexane |
10.034 |
11.000 |
-0.966 |
P |
Phosphorus atom |
2.672 |
3.630 |
-0.958 |
SeF6 |
Selenium hexafluoride |
4.367 |
5.320 |
-0.952 |
C6H5F |
Fluorobenzene |
9.253 |
10.200 |
-0.947 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.893 |
7.830 |
-0.937 |
C6H5OH |
phenol |
9.973 |
10.909 |
-0.936 |
CH3CH2SH |
ethanethiol |
6.446 |
7.380 |
-0.934 |
CH3CH2SH |
ethanethiol |
6.446 |
7.380 |
-0.933 |
CH3CH2CH2CN |
Butanenitrile |
7.480 |
8.400 |
-0.920 |
OCS |
Carbonyl sulfide |
4.174 |
5.090 |
-0.916 |
OCS |
Carbonyl sulfide |
4.175 |
5.090 |
-0.916 |
C2H8N2 |
Ethylenediamine |
6.285 |
7.200 |
-0.915 |
C6H10O |
cyclohexanone |
10.154 |
11.061 |
-0.906 |
C6H5CHCH2 |
Styrene |
13.511 |
14.409 |
-0.899 |
CF3Cl |
Methane, chlorotrifluoro- |
3.753 |
4.650 |
-0.897 |
CF3Cl |
Methane, chlorotrifluoro- |
3.753 |
4.650 |
-0.897 |
CH2ClCH2OH |
2-Chloroethanol |
5.988 |
6.880 |
-0.892 |
C6H4O2 |
parabenzoquinone |
10.340 |
11.229 |
-0.889 |
CH3CH2SH |
ethanethiol |
6.501 |
7.380 |
-0.878 |
C3H4N2 |
1H-Pyrazole |
6.354 |
7.230 |
-0.876 |
C6H12 |
Cyclohexane |
10.131 |
11.000 |
-0.869 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.136 |
8.000 |
-0.865 |
H2S |
Hydrogen sulfide |
2.766 |
3.631 |
-0.865 |
H2S |
Hydrogen sulfide |
2.766 |
3.631 |
-0.864 |
Cl |
Chlorine atom |
1.316 |
2.180 |
-0.864 |
Cl |
Chlorine atom |
1.316 |
2.180 |
-0.864 |
Cl |
Chlorine atom |
1.316 |
2.180 |
-0.864 |
H2S |
Hydrogen sulfide |
2.767 |
3.631 |
-0.864 |
C2H5Br |
Ethyl bromide |
6.419 |
7.280 |
-0.862 |
C2H5Br |
Ethyl bromide |
6.419 |
7.280 |
-0.862 |
C4H5N |
Pyrrole |
7.078 |
7.940 |
-0.861 |
C4H5N |
Pyrrole |
7.078 |
7.940 |
-0.861 |
C9H20 |
Nonane |
16.511 |
17.370 |
-0.859 |
C4H4O |
Furan |
6.378 |
7.230 |
-0.852 |
C4H4O |
Furan |
6.378 |
7.230 |
-0.852 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.918 |
7.769 |
-0.851 |
C5H8O |
Cyclopentanone |
8.411 |
9.250 |
-0.839 |
CH2CHCHO |
Acrolein |
5.548 |
6.379 |
-0.832 |
CH2FCl |
fluorochloromethane |
3.678 |
4.509 |
-0.832 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.155 |
7.969 |
-0.814 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.066 |
9.879 |
-0.814 |
CH3Cl |
Methyl chloride |
3.607 |
4.416 |
-0.809 |
CH3Cl |
Methyl chloride |
3.607 |
4.416 |
-0.809 |
CH3Cl |
Methyl chloride |
3.608 |
4.416 |
-0.808 |
NH2CH2CH2CH3 |
1-Propanamine |
6.893 |
7.700 |
-0.806 |
CHCCH2CH3 |
1-Butyne |
6.615 |
7.410 |
-0.795 |
CH3CH2CH2Br |
n-propyl bromide |
8.276 |
9.070 |
-0.794 |
CH2CO |
Ketene |
3.606 |
4.400 |
-0.794 |
CH2CO |
Ketene |
3.606 |
4.400 |
-0.794 |
AsH3 |
Arsine |
4.675 |
5.468 |
-0.793 |
AsH3 |
Arsine |
4.675 |
5.468 |
-0.793 |
C3F8 |
perfluoropropane |
5.748 |
6.525 |
-0.776 |
C6H5NH2 |
aniline |
10.812 |
11.581 |
-0.769 |
C6H12 |
hex-1-ene |
10.892 |
11.650 |
-0.759 |
C5H10 |
Cyclopentane |
8.411 |
9.170 |
-0.758 |
SF6 |
Sulfur Hexafluoride |
3.733 |
4.490 |
-0.757 |
SF6 |
Sulfur Hexafluoride |
3.734 |
4.490 |
-0.756 |
C10H22 |
Decane |
18.343 |
19.100 |
-0.756 |
CH3CCH |
propyne |
4.795 |
5.550 |
-0.755 |
CH3CCH |
propyne |
4.795 |
5.550 |
-0.755 |
CH3CH2COOH |
Propanoic Acid |
6.207 |
6.960 |
-0.753 |
C5H10O |
3-Pentanone |
9.177 |
9.930 |
-0.753 |
SO2 |
Sulfur dioxide |
3.133 |
3.882 |
-0.749 |
SO2 |
Sulfur dioxide |
3.134 |
3.882 |
-0.749 |
HCl |
Hydrogen chloride |
1.766 |
2.515 |
-0.749 |
HCl |
Hydrogen chloride |
1.766 |
2.515 |
-0.748 |
HCl |
Hydrogen chloride |
1.766 |
2.515 |
-0.748 |
C5H10 |
2-Pentene, (E)- |
9.096 |
9.839 |
-0.744 |
C6H6 |
Benzene |
9.225 |
9.959 |
-0.735 |
C6H6 |
Benzene |
9.225 |
9.959 |
-0.734 |
C5H11N |
Piperidine |
9.587 |
10.320 |
-0.732 |
C3H4N2 |
1H-Imidazole |
6.370 |
7.090 |
-0.720 |
C3H4N2 |
1H-Imidazole |
6.370 |
7.090 |
-0.720 |
NO2 |
Nitrogen dioxide |
2.190 |
2.910 |
-0.720 |
NO2 |
Nitrogen dioxide |
2.191 |
2.910 |
-0.720 |
NO2 |
Nitrogen dioxide |
2.191 |
2.910 |
-0.719 |
CH3COCH2CH3 |
2-Butanone |
7.474 |
8.190 |
-0.717 |
C4H6O2 |
2,3-Butanedione |
7.485 |
8.201 |
-0.716 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.287 |
8.000 |
-0.714 |
C3H7NO |
dimethylformamide |
7.098 |
7.809 |
-0.711 |
C3H7NO |
dimethylformamide |
7.098 |
7.809 |
-0.711 |
CH3CH2NH2 |
Ethylamine |
5.163 |
5.870 |
-0.707 |
C4H10O |
Methyl propyl ether |
8.154 |
8.860 |
-0.706 |
N2H4 |
Hydrazine |
2.755 |
3.460 |
-0.705 |
N2H4 |
Hydrazine |
2.755 |
3.460 |
-0.705 |
C6H5Cl |
chlorobenzene |
11.156 |
11.861 |
-0.704 |
NF3 |
Nitrogen trifluoride |
2.108 |
2.810 |
-0.701 |
NF3 |
Nitrogen trifluoride |
2.108 |
2.810 |
-0.701 |
CHF2Cl |
difluorochloromethane |
3.740 |
4.440 |
-0.699 |
C2H6O2 |
1,2-Ethanediol |
5.012 |
5.710 |
-0.698 |
CHOCHCHCH3 |
2-Butenal |
7.811 |
8.500 |
-0.689 |
SO3 |
Sulfur trioxide |
3.608 |
4.297 |
-0.689 |
SO3 |
Sulfur trioxide |
3.609 |
4.297 |
-0.688 |
CH2CHCH2CH2CH3 |
1-pentene |
8.968 |
9.650 |
-0.682 |
C5H12O |
Propane, 1-ethoxy- |
10.000 |
10.680 |
-0.680 |
Ar |
Argon atom |
0.987 |
1.664 |
-0.678 |
CH2CHCHO |
Acrolein |
5.703 |
6.379 |
-0.676 |
CH2CHCHO |
Acrolein |
5.703 |
6.379 |
-0.676 |
C5H10O |
2-Pentanone |
9.256 |
9.930 |
-0.674 |
CHOCH2CH2CH3 |
Butanal |
7.508 |
8.180 |
-0.672 |
CF3CHF2 |
pentafluoroethane |
3.953 |
4.623 |
-0.671 |
GeF4 |
Germanium tetrafluoride |
3.379 |
4.050 |
-0.671 |
F2SO |
Thionyl Fluoride |
3.257 |
3.927 |
-0.670 |
GeF4 |
Germanium tetrafluoride |
3.380 |
4.050 |
-0.670 |
CH3NO2 |
Methane, nitro- |
4.133 |
4.800 |
-0.666 |
CH3NO2 |
Methane, nitro- |
4.133 |
4.800 |
-0.666 |
C3H8O3 |
1,2,3-Propanetriol |
7.198 |
7.860 |
-0.661 |
C2F6 |
hexafluoroethane |
4.010 |
4.668 |
-0.658 |
CH3COOH |
Acetic acid |
4.495 |
5.149 |
-0.655 |
C2N2 |
Cyanogen |
4.360 |
5.015 |
-0.655 |
C2N2 |
Cyanogen |
4.360 |
5.015 |
-0.654 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.904 |
4.549 |
-0.646 |
C6H10 |
1-Hexyne |
10.259 |
10.900 |
-0.641 |
C6H5CH3 |
toluene |
11.222 |
11.861 |
-0.639 |
N2O |
Nitrous oxide |
2.364 |
2.998 |
-0.634 |
N2O |
Nitrous oxide |
2.364 |
2.998 |
-0.634 |
CH3CCCH3 |
2-Butyne |
6.848 |
7.480 |
-0.633 |
C2H2 |
Acetylene |
2.856 |
3.487 |
-0.631 |
C2H2 |
Acetylene |
2.856 |
3.487 |
-0.631 |
C3H7ONO |
Propyl nitrite |
7.871 |
8.500 |
-0.629 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.420 |
8.049 |
-0.629 |
C2H4 |
Ethylene |
3.560 |
4.188 |
-0.628 |
C2H4 |
Ethylene |
3.560 |
4.188 |
-0.628 |
C2H4 |
Ethylene |
3.560 |
4.188 |
-0.627 |
C10H16 |
adamantane |
15.306 |
15.930 |
-0.624 |
N2O |
Nitrous oxide |
2.375 |
2.998 |
-0.623 |
CHONH2 |
formamide |
3.462 |
4.080 |
-0.618 |
CHONH2 |
formamide |
3.462 |
4.080 |
-0.618 |
CHONH2 |
formamide |
3.462 |
4.080 |
-0.618 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.265 |
7.880 |
-0.615 |
C3H6 |
Cyclopropane |
5.028 |
5.640 |
-0.612 |
C3H6 |
Cyclopropane |
5.028 |
5.640 |
-0.612 |
C2H4O |
Ethylene oxide |
3.819 |
4.431 |
-0.611 |
C2H4O |
Ethylene oxide |
3.820 |
4.431 |
-0.611 |
C4H4S |
Thiophene |
8.400 |
9.010 |
-0.610 |
C5H12 |
Pentane |
9.272 |
9.879 |
-0.608 |
C6H5NO2 |
Nitrobenzene |
11.653 |
12.259 |
-0.607 |
CH3CH2CHO |
Propanal |
5.746 |
6.350 |
-0.604 |
CH3CH2CHO |
Propanal |
5.747 |
6.350 |
-0.603 |
CH3CH2OH |
Ethanol |
4.522 |
5.112 |
-0.591 |
CH3CH2OH |
Ethanol |
4.522 |
5.112 |
-0.590 |
CH3CH2CH2CH3 |
Butane |
7.435 |
8.020 |
-0.585 |
CH3OCH3 |
Dimethyl ether |
4.583 |
5.160 |
-0.577 |
CH3OCH3 |
Dimethyl ether |
4.583 |
5.160 |
-0.577 |
C4H8O2 |
1,4-Dioxane |
7.856 |
8.430 |
-0.575 |
CH2CHCH2CH2CH3 |
1-pentene |
9.076 |
9.650 |
-0.574 |
C4H10O |
2-Butanol, (.+/-.)- |
7.998 |
8.570 |
-0.571 |
CH3SH |
Methanethiol |
4.615 |
5.186 |
-0.571 |
CH3SH |
Methanethiol |
4.616 |
5.186 |
-0.571 |
CH3SH |
Methanethiol |
4.617 |
5.186 |
-0.570 |
CH2CHCH2CH3 |
1-Butene |
7.265 |
7.830 |
-0.565 |
CH2CHCH2CH3 |
1-Butene |
7.265 |
7.830 |
-0.565 |
Si2H6 |
disilane |
8.845 |
9.410 |
-0.565 |
Si2H6 |
disilane |
8.846 |
9.410 |
-0.564 |
C6H14 |
Hexane |
11.066 |
11.630 |
-0.563 |
C2H5CN |
ethyl cyanide |
5.678 |
6.240 |
-0.562 |
C3H7OC3H7 |
di-n-propyl ether |
11.665 |
12.219 |
-0.554 |
HCOOC2H5 |
Ethyl formate |
6.327 |
6.880 |
-0.554 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.178 |
13.729 |
-0.551 |
C8H18 |
Octane |
14.689 |
15.239 |
-0.550 |
CHF3 |
Methane, trifluoro- |
2.252 |
2.801 |
-0.549 |
CHF3 |
Methane, trifluoro- |
2.252 |
2.801 |
-0.549 |
CH2CHCH3 |
Propene |
5.441 |
5.990 |
-0.548 |
CH2CHCH3 |
Propene |
5.441 |
5.990 |
-0.548 |
CH2F2 |
Methane, difluoro- |
2.213 |
2.761 |
-0.547 |
CH2F2 |
Methane, difluoro- |
2.214 |
2.761 |
-0.547 |
CH3COOCH3 |
methyl acetate |
6.265 |
6.811 |
-0.546 |
CF4 |
Carbon tetrafluoride |
2.279 |
2.824 |
-0.545 |
C4H10O |
1-Butanol |
8.025 |
8.570 |
-0.545 |
CH3CONH2 |
Acetamide |
5.130 |
5.670 |
-0.539 |
CH3OCHO |
methyl formate |
4.515 |
5.050 |
-0.535 |
C3H7ONO |
Propyl nitrite |
7.966 |
8.500 |
-0.534 |
C4H8O2 |
Ethyl acetate |
8.088 |
8.620 |
-0.532 |
CH3CH(CH3)CH3 |
Isobutane |
7.488 |
8.009 |
-0.521 |
CH3CH2CH2CH3 |
Butane |
7.499 |
8.020 |
-0.520 |
CH3CH2CH2CH3 |
Butane |
7.499 |
8.020 |
-0.520 |
CH3CH(CH3)CH3 |
Isobutane |
7.490 |
8.009 |
-0.519 |
CH3COCH3 |
Acetone |
5.752 |
6.270 |
-0.518 |
CH3COCH3 |
Acetone |
5.752 |
6.270 |
-0.517 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.889 |
4.400 |
-0.510 |
O2 |
Oxygen diatomic |
1.052 |
1.562 |
-0.510 |
HCOOH |
Formic acid |
2.810 |
3.319 |
-0.510 |
HCOOH |
Formic acid |
2.810 |
3.319 |
-0.510 |
HCOOH |
Formic acid |
2.810 |
3.319 |
-0.509 |
H2CO |
Formaldehyde |
2.263 |
2.770 |
-0.507 |
H2CO |
Formaldehyde |
2.263 |
2.770 |
-0.507 |
H2CO |
Formaldehyde |
2.263 |
2.770 |
-0.507 |
C4H10O |
Ethoxy ethane |
8.224 |
8.730 |
-0.505 |
C4H10O |
Ethoxy ethane |
8.225 |
8.730 |
-0.504 |
C7H16 |
heptane |
12.873 |
13.371 |
-0.497 |
SiF4 |
Silicon tetrafluoride |
2.833 |
3.319 |
-0.486 |
NH3 |
Ammonia |
1.618 |
2.103 |
-0.485 |
NH3 |
Ammonia |
1.618 |
2.103 |
-0.485 |
C3H6O3 |
1,3,5-Trioxane |
6.535 |
7.020 |
-0.484 |
NH3 |
Ammonia |
1.619 |
2.103 |
-0.484 |
C3H6O3 |
1,3,5-Trioxane |
6.535 |
7.020 |
-0.484 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.397 |
7.880 |
-0.484 |
HCN |
Hydrogen cyanide |
2.114 |
2.593 |
-0.479 |
C4H5N |
(E)-2-Butenenitrile |
7.734 |
8.201 |
-0.467 |
CH3OH |
Methyl alcohol |
2.748 |
3.210 |
-0.461 |
CH3OH |
Methyl alcohol |
2.749 |
3.210 |
-0.461 |
CH3OH |
Methyl alcohol |
2.749 |
3.210 |
-0.461 |
H2O |
Water |
1.041 |
1.501 |
-0.460 |
H2O |
Water |
1.041 |
1.501 |
-0.460 |
HCOOH |
Formic acid |
2.860 |
3.319 |
-0.460 |
HCN |
Hydrogen cyanide |
2.136 |
2.593 |
-0.457 |
HCN |
Hydrogen cyanide |
2.136 |
2.593 |
-0.457 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.139 |
9.591 |
-0.452 |
C |
Carbon atom |
1.314 |
1.760 |
-0.446 |
C |
Carbon atom |
1.314 |
1.760 |
-0.446 |
N |
Nitrogen atom |
0.657 |
1.100 |
-0.443 |
C3H7OC3H7 |
di-n-propyl ether |
11.784 |
12.219 |
-0.436 |
O2 |
Oxygen diatomic |
1.127 |
1.562 |
-0.434 |
O2 |
Oxygen diatomic |
1.128 |
1.562 |
-0.434 |
O2 |
Oxygen diatomic |
1.128 |
1.562 |
-0.434 |
C3H7OH |
1-Propanol |
6.244 |
6.670 |
-0.426 |
PF5 |
Phosphorus pentafluoride |
3.225 |
3.650 |
-0.425 |
PF5 |
Phosphorus pentafluoride |
3.225 |
3.650 |
-0.425 |
BF3 |
Borane, trifluoro- |
2.001 |
2.420 |
-0.419 |
NO |
Nitric oxide |
1.280 |
1.698 |
-0.418 |
NO |
Nitric oxide |
1.280 |
1.698 |
-0.418 |
B |
Boron atom |
2.616 |
3.030 |
-0.414 |
C3H7OH |
1-Propanol |
6.259 |
6.670 |
-0.411 |
CH3NH2 |
methyl amine |
3.346 |
3.754 |
-0.408 |
CH3NH2 |
methyl amine |
3.346 |
3.754 |
-0.408 |
CH3NH2 |
methyl amine |
3.346 |
3.754 |
-0.407 |
O |
Oxygen atom |
0.402 |
0.802 |
-0.400 |
CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.391 |
CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.391 |
CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.390 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.280 |
6.670 |
-0.390 |
H |
Hydrogen atom |
0.286 |
0.667 |
-0.381 |
H |
Hydrogen atom |
0.286 |
0.667 |
-0.381 |
SiH4 |
Silane |
4.406 |
4.777 |
-0.371 |
SiH4 |
Silane |
4.406 |
4.777 |
-0.371 |
SiH4 |
Silane |
4.407 |
4.777 |
-0.371 |
F2 |
Fluorine diatomic |
0.795 |
1.160 |
-0.366 |
F2 |
Fluorine diatomic |
0.795 |
1.160 |
-0.365 |
CH2CCH2 |
allene |
5.327 |
5.690 |
-0.363 |
CH2CCH2 |
allene |
5.327 |
5.690 |
-0.363 |
N |
Nitrogen atom |
0.741 |
1.100 |
-0.359 |
CH3CN |
Acetonitrile |
3.932 |
4.280 |
-0.348 |
CH3CN |
Acetonitrile |
3.932 |
4.280 |
-0.347 |
C4H2 |
Diacetylene |
6.466 |
6.811 |
-0.345 |
C4H2 |
Diacetylene |
6.466 |
6.811 |
-0.345 |
CH3F |
Methyl fluoride |
2.202 |
2.540 |
-0.338 |
CH3F |
Methyl fluoride |
2.202 |
2.540 |
-0.338 |
CH3F |
Methyl fluoride |
2.202 |
2.540 |
-0.338 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.331 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.331 |
B2H6 |
Diborane |
4.785 |
5.115 |
-0.331 |
F |
Fluorine atom |
0.241 |
0.557 |
-0.316 |
F |
Fluorine atom |
0.241 |
0.557 |
-0.316 |
PH3 |
Phosphine |
3.926 |
4.237 |
-0.311 |
PH3 |
Phosphine |
3.927 |
4.237 |
-0.310 |
C3H5Cl |
1-Propene, 3-chloro- |
7.090 |
7.400 |
-0.310 |
PH3 |
Phosphine |
3.927 |
4.237 |
-0.310 |
C3F6 |
hexafluoropropene |
5.533 |
5.838 |
-0.306 |
C2H6 |
Ethane |
3.943 |
4.226 |
-0.283 |
N2 |
Nitrogen diatomic |
1.432 |
1.710 |
-0.278 |
N2 |
Nitrogen diatomic |
1.432 |
1.710 |
-0.278 |
N2 |
Nitrogen diatomic |
1.432 |
1.710 |
-0.278 |
N2 |
Nitrogen diatomic |
1.432 |
1.710 |
-0.278 |
CO |
Carbon monoxide |
1.675 |
1.953 |
-0.278 |
CO |
Carbon monoxide |
1.676 |
1.953 |
-0.277 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.268 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.268 |
FCN |
Cyanogen fluoride |
2.284 |
2.550 |
-0.266 |
C6H5CN |
phenyl cyanide |
11.715 |
11.981 |
-0.266 |
C2H5SC2H5 |
Diethyl sulfide |
10.289 |
10.549 |
-0.260 |
CH3NHCH3 |
Dimethylamine |
5.188 |
5.447 |
-0.260 |
C2H6 |
Ethane |
3.982 |
4.226 |
-0.244 |
C2H6 |
Ethane |
3.982 |
4.226 |
-0.244 |
C2H6 |
Ethane |
3.983 |
4.226 |
-0.244 |
Ne |
Neon atom |
0.155 |
0.381 |
-0.226 |
Ne |
Neon atom |
0.155 |
0.381 |
-0.226 |
C2H5F |
fluoroethane |
3.941 |
4.164 |
-0.223 |
CH3CHO |
Acetaldehyde |
4.064 |
4.278 |
-0.214 |
CH4 |
Methane |
2.236 |
2.448 |
-0.212 |
CH3CHO |
Acetaldehyde |
4.066 |
4.278 |
-0.212 |
CH4 |
Methane |
2.236 |
2.448 |
-0.212 |
CH4 |
Methane |
2.237 |
2.448 |
-0.211 |
HD |
Deuterium hydride |
0.597 |
0.791 |
-0.194 |
H2 |
Hydrogen diatomic |
0.597 |
0.787 |
-0.191 |
H2 |
Hydrogen diatomic |
0.597 |
0.787 |
-0.191 |
D2 |
Deuterium diatomic |
0.597 |
0.783 |
-0.186 |
C3H8 |
Propane |
5.738 |
5.921 |
-0.183 |
C3H8 |
Propane |
5.738 |
5.921 |
-0.183 |
C3H8 |
Propane |
5.739 |
5.921 |
-0.183 |
He |
Helium atom |
0.096 |
0.208 |
-0.112 |
C3H2N2 |
Malononitrile |
5.694 |
5.790 |
-0.096 |
CO |
Carbon monoxide |
1.861 |
1.953 |
-0.092 |
H2+ |
Hydrogen cation |
0.402 |
0.469 |
-0.068 |
H2+ |
Hydrogen cation |
0.402 |
0.469 |
-0.068 |
C24H12 |
Coronene |
42.433 |
42.499 |
-0.066 |
N(CH3)3 |
Trimethylamine |
7.050 |
7.076 |
-0.026 |
GeH4 |
Germane |
4.812 |
4.770 |
0.042 |
GeH4 |
Germane |
4.813 |
4.770 |
0.043 |
C6F6 |
hexafluorobenzene |
9.624 |
9.580 |
0.044 |
Na |
Sodium atom |
24.205 |
24.110 |
0.095 |
C5H8 |
Spiropentane |
8.154 |
8.049 |
0.105 |
C12H10 |
biphenyl |
19.770 |
19.640 |
0.130 |
C5H12 |
Butane, 2-methyl- |
9.201 |
8.770 |
0.431 |
B3N3H6 |
borazine |
8.616 |
8.000 |
0.615 |
Be |
Beryllium atom |
6.367 |
5.600 |
0.767 |
Be |
Beryllium atom |
6.367 |
5.600 |
0.767 |
N2 |
Nitrogen diatomic |
2.488 |
1.710 |
0.778 |
C10H8 |
Azulene |
17.839 |
15.520 |
2.319 |
CaO |
Calcium monoxide |
6.396 |
2.841 |
3.555 |
MgO |
magnesium oxide |
7.733 |
1.750 |
5.983 |