species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.730 |
|
|
NaLi |
lithium sodium |
30.911 |
39.999 |
-9.089 |
NaLi |
lithium sodium |
30.911 |
39.999 |
-9.089 |
C60 |
Buckminsterfullerene |
74.233 |
79.000 |
-4.767 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.628 |
12.499 |
-3.871 |
SiH3Cl |
chlorosilane |
5.255 |
9.113 |
-3.859 |
SiH3Cl |
chlorosilane |
5.255 |
9.113 |
-3.858 |
ClF3 |
Chlorine trifluoride |
3.651 |
7.483 |
-3.833 |
ClF3 |
Chlorine trifluoride |
4.094 |
7.483 |
-3.390 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.889 |
10.000 |
-3.111 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.979 |
10.000 |
-3.020 |
C16H10 |
Pyrene |
27.065 |
29.720 |
-2.655 |
C6H5Br |
bromobenzene |
12.054 |
14.700 |
-2.646 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.722 |
11.301 |
-2.578 |
CH2CHCHCH2 |
1,3-Butadiene |
6.614 |
8.881 |
-2.267 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.351 |
15.610 |
-2.259 |
C5H12O |
1-Pentanol |
9.323 |
11.581 |
-2.258 |
TiCl4 |
Titanium tetrachloride |
12.938 |
15.001 |
-2.063 |
CS2 |
Carbon disulfide |
6.859 |
8.749 |
-1.890 |
CS2 |
Carbon disulfide |
6.860 |
8.749 |
-1.889 |
CSe2 |
Carbon diselenide |
9.390 |
11.269 |
-1.879 |
CH2CHCHCH2 |
1,3-Butadiene |
7.057 |
8.881 |
-1.823 |
HCCCl |
Chloroacetylene |
4.330 |
6.070 |
-1.740 |
BeH2 |
beryllium dihydride |
2.601 |
4.340 |
-1.739 |
BeH2 |
beryllium dihydride |
2.601 |
4.340 |
-1.739 |
As4 |
Arsenic tetramer |
15.571 |
17.293 |
-1.722 |
C9H20 |
Nonane |
15.649 |
17.370 |
-1.721 |
C6H15N |
triethylamine |
11.683 |
13.380 |
-1.697 |
C5H12 |
Propane, 2,2-dimethyl- |
8.547 |
10.240 |
-1.693 |
BCl3 |
Borane, trichloro- |
7.013 |
8.700 |
-1.687 |
BCl3 |
Borane, trichloro- |
7.013 |
8.700 |
-1.686 |
C10H22 |
Decane |
17.416 |
19.100 |
-1.683 |
C10H8 |
naphthalene |
15.739 |
17.400 |
-1.661 |
C10H8 |
naphthalene |
15.739 |
17.400 |
-1.661 |
C6H5OCH3 |
Anisole |
11.529 |
13.100 |
-1.570 |
PCl3 |
Phosphorus trichloride |
9.068 |
10.634 |
-1.566 |
C5H11Cl |
Pentane, 1-chloro- |
10.492 |
12.000 |
-1.508 |
C6H12 |
Cyclohexane |
9.499 |
11.000 |
-1.501 |
C6H5CHO |
benzaldehyde |
11.311 |
12.800 |
-1.489 |
C6H5CHO |
benzaldehyde |
11.312 |
12.800 |
-1.488 |
CH3CHBrCH3 |
i-propyl bromide |
8.152 |
9.600 |
-1.448 |
Cl2CS |
Thiophosgene |
8.130 |
9.573 |
-1.442 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.825 |
10.260 |
-1.436 |
C2H3Cl |
Ethene, chloro- |
4.978 |
6.410 |
-1.433 |
C5H5N |
Pyridine |
8.068 |
9.493 |
-1.425 |
AsCl3 |
Arsenous trichloride |
9.946 |
11.370 |
-1.424 |
CH2Cl2 |
Methylene chloride |
5.244 |
6.659 |
-1.416 |
CH2Cl2 |
Methylene chloride |
5.245 |
6.659 |
-1.415 |
C6H5CHCH2 |
Styrene |
13.003 |
14.409 |
-1.407 |
C6H12 |
hex-1-ene |
10.248 |
11.650 |
-1.402 |
C6H12 |
Cyclohexane |
9.612 |
11.000 |
-1.388 |
C4H5N |
Pyrrole |
6.560 |
7.940 |
-1.380 |
C4H5N |
Pyrrole |
6.560 |
7.940 |
-1.380 |
C6H5OH |
phenol |
9.546 |
10.909 |
-1.364 |
CH3SCH3 |
Dimethyl sulfide |
6.187 |
7.550 |
-1.363 |
CH3SCH3 |
Dimethyl sulfide |
6.189 |
7.550 |
-1.361 |
C8H18 |
Octane |
13.887 |
15.239 |
-1.352 |
CH3CH2Cl |
Ethyl chloride |
5.241 |
6.590 |
-1.349 |
C2H4S |
Thiirane |
5.562 |
6.910 |
-1.348 |
C2H4S |
Thiirane |
5.562 |
6.910 |
-1.348 |
C2H6O2S |
Dimethyl sulfone |
7.071 |
8.401 |
-1.330 |
C2H6O2S |
Dimethyl sulfone |
7.071 |
8.401 |
-1.330 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.445 |
7.769 |
-1.324 |
CHCCH2CH3 |
1-Butyne |
6.112 |
7.410 |
-1.298 |
Si2H6 |
disilane |
8.114 |
9.410 |
-1.296 |
Si2H6 |
disilane |
8.114 |
9.410 |
-1.296 |
C5H10 |
2-Pentene, (E)- |
8.548 |
9.839 |
-1.291 |
C2H8N2 |
Ethylenediamine |
5.912 |
7.200 |
-1.288 |
C6H10 |
1-Hexyne |
9.613 |
10.900 |
-1.288 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.745 |
8.030 |
-1.285 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.836 |
10.120 |
-1.283 |
C6H5NH2 |
aniline |
10.302 |
11.581 |
-1.279 |
CH3CH2CH2CN |
Butanenitrile |
7.126 |
8.400 |
-1.274 |
CH2CHCH2CH2CH3 |
1-pentene |
8.384 |
9.650 |
-1.265 |
CH3CH2SH |
ethanethiol |
6.115 |
7.380 |
-1.265 |
CH3CH2SH |
ethanethiol |
6.115 |
7.380 |
-1.265 |
C6H6 |
Benzene |
8.696 |
9.959 |
-1.263 |
C6H6 |
Benzene |
8.697 |
9.959 |
-1.263 |
C4H4O |
Furan |
5.968 |
7.230 |
-1.261 |
C4H4O |
Furan |
5.969 |
7.230 |
-1.261 |
C3H4N2 |
1H-Pyrazole |
5.971 |
7.230 |
-1.259 |
NH2CH2CH2CH3 |
1-Propanamine |
6.441 |
7.700 |
-1.259 |
PBr3 |
Phosphorus tribromide |
13.123 |
14.380 |
-1.257 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.630 |
9.879 |
-1.249 |
C5H10 |
Cyclopentane |
7.921 |
9.170 |
-1.249 |
C5H10 |
Cyclopentane |
7.921 |
9.170 |
-1.249 |
C7H16 |
heptane |
12.135 |
13.371 |
-1.236 |
C6H14 |
Hexane |
10.394 |
11.630 |
-1.235 |
CCl3CHO |
trichloroacetaldehyde |
9.271 |
10.500 |
-1.230 |
CH3CH2SH |
ethanethiol |
6.154 |
7.380 |
-1.226 |
SiCl4 |
Silane, tetrachloro- |
10.048 |
11.269 |
-1.221 |
C5H12 |
Pentane |
8.668 |
9.879 |
-1.212 |
C6H5CH3 |
toluene |
10.651 |
11.861 |
-1.209 |
C5H12O |
Propane, 1-ethoxy- |
9.485 |
10.680 |
-1.194 |
P |
Phosphorus atom |
2.436 |
3.630 |
-1.194 |
C5H11N |
Piperidine |
9.139 |
10.320 |
-1.181 |
CH3CCH |
propyne |
4.374 |
5.550 |
-1.176 |
CH3CCH |
propyne |
4.374 |
5.550 |
-1.176 |
C5H10O |
3-Pentanone |
8.754 |
9.930 |
-1.176 |
C5H10O |
3-Pentanone |
8.754 |
9.930 |
-1.176 |
CHBr3 |
bromoform |
10.673 |
11.840 |
-1.167 |
C5H8O |
Cyclopentanone |
8.090 |
9.250 |
-1.160 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.844 |
8.000 |
-1.156 |
CH2CHCH2CH2CH3 |
1-pentene |
8.494 |
9.650 |
-1.156 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.245 |
8.401 |
-1.156 |
C6H4O2 |
parabenzoquinone |
10.074 |
11.229 |
-1.155 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.009 |
8.161 |
-1.151 |
C3H7OC3H7 |
di-n-propyl ether |
11.075 |
12.219 |
-1.144 |
C4H10O |
Methyl propyl ether |
7.723 |
8.860 |
-1.137 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.016 |
8.150 |
-1.134 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.748 |
7.880 |
-1.132 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.370 |
6.499 |
-1.129 |
C5H11N |
Piperidine |
9.195 |
10.320 |
-1.125 |
Cl2 |
Chlorine diatomic |
3.496 |
4.610 |
-1.114 |
Cl2 |
Chlorine diatomic |
3.496 |
4.610 |
-1.114 |
CH3CH2CH2CH3 |
Butane |
6.907 |
8.020 |
-1.112 |
C3H8O2 |
Methane, dimethoxy- |
6.589 |
7.700 |
-1.111 |
C3H4N2 |
1H-Imidazole |
5.981 |
7.090 |
-1.109 |
C3H4N2 |
1H-Imidazole |
5.981 |
7.090 |
-1.108 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.394 |
6.499 |
-1.105 |
CHFCl2 |
fluorodichloromethane |
5.506 |
6.611 |
-1.105 |
CH3COCH2CH3 |
2-Butanone |
7.088 |
8.190 |
-1.102 |
C6H5Cl |
chlorobenzene |
10.768 |
11.861 |
-1.093 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.881 |
7.969 |
-1.088 |
CH2CHCHO |
Acrolein |
5.294 |
6.379 |
-1.086 |
CH3CH(CH3)CH3 |
Isobutane |
6.925 |
8.009 |
-1.084 |
CH3CH(CH3)CH3 |
Isobutane |
6.925 |
8.009 |
-1.084 |
CH3CH2NH2 |
Ethylamine |
4.790 |
5.870 |
-1.080 |
CH2CHCH2CH3 |
1-Butene |
6.751 |
7.830 |
-1.079 |
CH2CHCH2CH3 |
1-Butene |
6.751 |
7.830 |
-1.079 |
CCl2O |
Phosgene |
5.716 |
6.790 |
-1.074 |
CH3CH2CH2CH3 |
Butane |
6.963 |
8.020 |
-1.057 |
CH3CH2CH2CH3 |
Butane |
6.963 |
8.020 |
-1.056 |
GeCl4 |
Germanium Tetrachloride |
11.437 |
12.490 |
-1.053 |
CH2CO |
Ketene |
3.351 |
4.400 |
-1.048 |
CH2CO |
Ketene |
3.351 |
4.400 |
-1.048 |
C2H2 |
Acetylene |
2.441 |
3.487 |
-1.046 |
C2H2 |
Acetylene |
2.441 |
3.487 |
-1.046 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.786 |
7.830 |
-1.044 |
CCl4 |
Carbon tetrachloride |
8.961 |
10.002 |
-1.041 |
CCl4 |
Carbon tetrachloride |
8.964 |
10.002 |
-1.039 |
CH2Br2 |
dibromomethane |
7.646 |
8.680 |
-1.034 |
CH2Br2 |
dibromomethane |
7.646 |
8.680 |
-1.034 |
CHOCH2CH2CH3 |
Butanal |
7.147 |
8.180 |
-1.033 |
CHCl3 |
Chloroform |
7.098 |
8.129 |
-1.031 |
CHCl3 |
Chloroform |
7.099 |
8.129 |
-1.031 |
CH2ClCH2OH |
2-Chloroethanol |
5.857 |
6.880 |
-1.023 |
C3H7OC3H7 |
di-n-propyl ether |
11.199 |
12.219 |
-1.020 |
H2S |
Hydrogen sulfide |
2.619 |
3.631 |
-1.011 |
H2S |
Hydrogen sulfide |
2.620 |
3.631 |
-1.011 |
H2S |
Hydrogen sulfide |
2.620 |
3.631 |
-1.011 |
C4H10O |
2-Butanol, (.+/-.)- |
7.561 |
8.570 |
-1.009 |
BrCN |
Cyanogen bromide |
4.828 |
5.824 |
-0.996 |
BrCN |
Cyanogen bromide |
4.828 |
5.824 |
-0.996 |
CH3CCCH3 |
2-Butyne |
6.489 |
7.480 |
-0.992 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.062 |
8.049 |
-0.988 |
CHOCHCHCH3 |
2-Butenal |
7.515 |
8.500 |
-0.985 |
H2Se |
Hydrogen selenide |
3.791 |
4.770 |
-0.979 |
H2Se |
Hydrogen selenide |
3.791 |
4.770 |
-0.979 |
CH2CHCH3 |
Propene |
5.014 |
5.990 |
-0.976 |
CH2CHCH3 |
Propene |
5.014 |
5.990 |
-0.976 |
C2H4 |
Ethylene |
3.212 |
4.188 |
-0.976 |
C2H4 |
Ethylene |
3.212 |
4.188 |
-0.976 |
C2H4 |
Ethylene |
3.212 |
4.188 |
-0.976 |
CH3CH2COOH |
Propanoic Acid |
5.985 |
6.960 |
-0.975 |
C3H6 |
Cyclopropane |
4.671 |
5.640 |
-0.969 |
C3H6 |
Cyclopropane |
4.672 |
5.640 |
-0.968 |
N2O4 |
Dinitrogen tetroxide |
5.528 |
6.495 |
-0.967 |
CHClCCl2 |
Trichloroethylene |
8.788 |
9.751 |
-0.963 |
N2O4 |
Dinitrogen tetroxide |
5.533 |
6.495 |
-0.962 |
C4H10O |
1-Butanol |
7.607 |
8.570 |
-0.962 |
PF3 |
Phosphorus trifluoride |
3.455 |
4.414 |
-0.960 |
CH2CHCHO |
Acrolein |
5.420 |
6.379 |
-0.959 |
CH2CHCHO |
Acrolein |
5.420 |
6.379 |
-0.959 |
P4 |
Phosphorus tetramer |
12.631 |
13.589 |
-0.958 |
C4H4S |
Thiophene |
8.054 |
9.010 |
-0.956 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.925 |
7.880 |
-0.955 |
C3H7NO |
dimethylformamide |
6.855 |
7.809 |
-0.954 |
C3H7NO |
dimethylformamide |
6.855 |
7.809 |
-0.954 |
OCS |
Carbonyl sulfide |
4.138 |
5.090 |
-0.952 |
OCS |
Carbonyl sulfide |
4.138 |
5.090 |
-0.952 |
C4H6O2 |
2,3-Butanedione |
7.249 |
8.201 |
-0.951 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.937 |
17.886 |
-0.949 |
C4H10O |
Ethoxy ethane |
7.781 |
8.730 |
-0.949 |
SiH4 |
Silane |
3.832 |
4.777 |
-0.946 |
C4H10O |
Ethoxy ethane |
7.784 |
8.730 |
-0.946 |
SiH4 |
Silane |
3.834 |
4.777 |
-0.943 |
SiH4 |
Silane |
3.834 |
4.777 |
-0.943 |
CH3Br |
methyl bromide |
4.675 |
5.610 |
-0.935 |
CH3Br |
methyl bromide |
4.675 |
5.610 |
-0.935 |
C4H2 |
Diacetylene |
5.877 |
6.811 |
-0.933 |
C4H2 |
Diacetylene |
5.877 |
6.811 |
-0.933 |
CFCl3 |
Trichloromonofluoromethane |
7.320 |
8.249 |
-0.930 |
CH3Cl |
Methyl chloride |
3.491 |
4.416 |
-0.925 |
CH3Cl |
Methyl chloride |
3.491 |
4.416 |
-0.925 |
CH3Cl |
Methyl chloride |
3.491 |
4.416 |
-0.925 |
AsH3 |
Arsine |
4.549 |
5.468 |
-0.919 |
O3 |
Ozone |
2.175 |
3.079 |
-0.905 |
O3 |
Ozone |
2.175 |
3.079 |
-0.905 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.099 |
8.000 |
-0.902 |
CH3CH2CHO |
Propanal |
5.453 |
6.350 |
-0.897 |
CH3CH2CHO |
Propanal |
5.453 |
6.350 |
-0.896 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.701 |
9.591 |
-0.890 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.114 |
8.000 |
-0.886 |
N2H4 |
Hydrazine |
2.583 |
3.460 |
-0.877 |
N2H4 |
Hydrazine |
2.583 |
3.460 |
-0.877 |
C2H6O2 |
1,2-Ethanediol |
4.846 |
5.710 |
-0.864 |
CH3CH2CH2Br |
n-propyl bromide |
8.208 |
9.070 |
-0.862 |
C2H5Br |
Ethyl bromide |
6.433 |
7.280 |
-0.847 |
CH3CH2OH |
Ethanol |
4.267 |
5.112 |
-0.845 |
CH3CH2OH |
Ethanol |
4.267 |
5.112 |
-0.845 |
C2H5CN |
ethyl cyanide |
5.397 |
6.240 |
-0.843 |
CH3OCH3 |
Dimethyl ether |
4.320 |
5.160 |
-0.840 |
CH3OCH3 |
Dimethyl ether |
4.322 |
5.160 |
-0.838 |
CH3COCH3 |
Acetone |
5.449 |
6.270 |
-0.820 |
CH3COCH3 |
Acetone |
5.450 |
6.270 |
-0.820 |
CH3SH |
Methanethiol |
4.387 |
5.186 |
-0.800 |
CH3SH |
Methanethiol |
4.388 |
5.186 |
-0.798 |
CH3SH |
Methanethiol |
4.388 |
5.186 |
-0.798 |
CH3COOH |
Acetic acid |
4.354 |
5.149 |
-0.796 |
C4H8O2 |
Ethyl acetate |
7.828 |
8.620 |
-0.792 |
C3H8O3 |
1,2,3-Propanetriol |
7.070 |
7.860 |
-0.789 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.947 |
13.729 |
-0.783 |
CH2CCH2 |
allene |
4.908 |
5.690 |
-0.782 |
CH2CCH2 |
allene |
4.909 |
5.690 |
-0.781 |
HCl |
Hydrogen chloride |
1.734 |
2.515 |
-0.781 |
HCl |
Hydrogen chloride |
1.734 |
2.515 |
-0.781 |
HCl |
Hydrogen chloride |
1.734 |
2.515 |
-0.781 |
C2N2 |
Cyanogen |
4.234 |
5.015 |
-0.780 |
C2N2 |
Cyanogen |
4.234 |
5.015 |
-0.780 |
C3H7OH |
1-Propanol |
5.900 |
6.670 |
-0.769 |
CH2FCl |
fluorochloromethane |
3.741 |
4.509 |
-0.768 |
C2H4O |
Ethylene oxide |
3.671 |
4.431 |
-0.760 |
C3H7OH |
1-Propanol |
5.912 |
6.670 |
-0.758 |
C2H4O |
Ethylene oxide |
3.674 |
4.431 |
-0.756 |
C4H8O2 |
1,4-Dioxane |
7.674 |
8.430 |
-0.756 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.915 |
6.670 |
-0.755 |
PH3 |
Phosphine |
3.482 |
4.237 |
-0.754 |
PH3 |
Phosphine |
3.482 |
4.237 |
-0.754 |
PH3 |
Phosphine |
3.483 |
4.237 |
-0.754 |
C2H5SC2H5 |
Diethyl sulfide |
9.796 |
10.549 |
-0.753 |
CH3CONH2 |
Acetamide |
4.919 |
5.670 |
-0.751 |
C6H5NO2 |
Nitrobenzene |
11.509 |
12.259 |
-0.751 |
B2H6 |
Diborane |
4.366 |
5.115 |
-0.749 |
B2H6 |
Diborane |
4.366 |
5.115 |
-0.749 |
C4H5N |
(E)-2-Butenenitrile |
7.452 |
8.201 |
-0.748 |
B2H6 |
Diborane |
4.368 |
5.115 |
-0.748 |
BBr3 |
Boron tribromide |
10.607 |
11.351 |
-0.744 |
HCOOC2H5 |
Ethyl formate |
6.137 |
6.880 |
-0.743 |
CHONH2 |
formamide |
3.346 |
4.080 |
-0.734 |
CHONH2 |
formamide |
3.346 |
4.080 |
-0.734 |
CHONH2 |
formamide |
3.346 |
4.080 |
-0.734 |
CHONH2 |
formamide |
3.346 |
4.080 |
-0.734 |
CH3COOCH3 |
methyl acetate |
6.077 |
6.811 |
-0.733 |
CF2Cl2 |
difluorodichloromethane |
5.646 |
6.370 |
-0.724 |
CF2Cl2 |
difluorodichloromethane |
5.647 |
6.370 |
-0.723 |
CH3NO2 |
Methane, nitro- |
4.080 |
4.800 |
-0.720 |
CH3NO2 |
Methane, nitro- |
4.080 |
4.800 |
-0.720 |
SO2 |
Sulfur dioxide |
3.179 |
3.882 |
-0.703 |
SO2 |
Sulfur dioxide |
3.179 |
3.882 |
-0.703 |
NO2 |
Nitrogen dioxide |
2.217 |
2.910 |
-0.693 |
NO2 |
Nitrogen dioxide |
2.217 |
2.910 |
-0.693 |
NO2 |
Nitrogen dioxide |
2.217 |
2.910 |
-0.693 |
NO2 |
Nitrogen dioxide |
2.217 |
2.910 |
-0.693 |
C3H7ONO |
Propyl nitrite |
7.838 |
8.500 |
-0.662 |
HBr |
hydrogen bromide |
2.957 |
3.616 |
-0.659 |
HBr |
hydrogen bromide |
2.957 |
3.616 |
-0.659 |
CH3NH2 |
methyl amine |
3.099 |
3.754 |
-0.654 |
CH3NH2 |
methyl amine |
3.099 |
3.754 |
-0.654 |
CH3NH2 |
methyl amine |
3.099 |
3.754 |
-0.654 |
CH3OCHO |
methyl formate |
4.396 |
5.050 |
-0.654 |
C2H6 |
Ethane |
3.574 |
4.226 |
-0.652 |
NH3 |
Ammonia |
1.452 |
2.103 |
-0.651 |
NH3 |
Ammonia |
1.453 |
2.103 |
-0.650 |
NH3 |
Ammonia |
1.453 |
2.103 |
-0.650 |
CF3Cl |
Methane, chlorotrifluoro- |
4.007 |
4.650 |
-0.643 |
C3H8 |
Propane |
5.279 |
5.921 |
-0.642 |
CF3Cl |
Methane, chlorotrifluoro- |
4.008 |
4.650 |
-0.642 |
C3H8 |
Propane |
5.279 |
5.921 |
-0.642 |
C3H8 |
Propane |
5.279 |
5.921 |
-0.642 |
HCN |
Hydrogen cyanide |
1.959 |
2.593 |
-0.634 |
HCN |
Hydrogen cyanide |
1.959 |
2.593 |
-0.634 |
HCN |
Hydrogen cyanide |
1.959 |
2.593 |
-0.634 |
C6H5CN |
phenyl cyanide |
11.351 |
11.981 |
-0.630 |
CH3NHCH3 |
Dimethylamine |
4.829 |
5.447 |
-0.618 |
N2O |
Nitrous oxide |
2.384 |
2.998 |
-0.614 |
N2O |
Nitrous oxide |
2.384 |
2.998 |
-0.614 |
N2O |
Nitrous oxide |
2.384 |
2.998 |
-0.614 |
CH3OH |
Methyl alcohol |
2.598 |
3.210 |
-0.612 |
CH3OH |
Methyl alcohol |
2.598 |
3.210 |
-0.612 |
CH3OH |
Methyl alcohol |
2.599 |
3.210 |
-0.611 |
H2CO |
Formaldehyde |
2.164 |
2.770 |
-0.606 |
H2CO |
Formaldehyde |
2.164 |
2.770 |
-0.605 |
H2CO |
Formaldehyde |
2.164 |
2.770 |
-0.605 |
C2H6 |
Ethane |
3.623 |
4.226 |
-0.603 |
C2H6 |
Ethane |
3.624 |
4.226 |
-0.603 |
C2H6 |
Ethane |
3.624 |
4.226 |
-0.603 |
SO3 |
Sulfur trioxide |
3.712 |
4.297 |
-0.585 |
SO3 |
Sulfur trioxide |
3.714 |
4.297 |
-0.584 |
HCOOH |
Formic acid |
2.748 |
3.319 |
-0.572 |
HCOOH |
Formic acid |
2.748 |
3.319 |
-0.572 |
HCOOH |
Formic acid |
2.748 |
3.319 |
-0.572 |
C3H7ONO |
Propyl nitrite |
7.929 |
8.500 |
-0.571 |
C3H6O3 |
1,3,5-Trioxane |
6.452 |
7.020 |
-0.567 |
C3H6O3 |
1,3,5-Trioxane |
6.452 |
7.020 |
-0.567 |
Br2 |
Bromine diatomic |
5.866 |
6.431 |
-0.565 |
Br2 |
Bromine diatomic |
5.866 |
6.431 |
-0.565 |
CH3CN |
Acetonitrile |
3.720 |
4.280 |
-0.560 |
CH3CN |
Acetonitrile |
3.720 |
4.280 |
-0.559 |
H2O |
Water |
0.968 |
1.501 |
-0.533 |
H2O |
Water |
0.968 |
1.501 |
-0.533 |
CF3Br |
Bromotrifluoromethane |
5.119 |
5.650 |
-0.531 |
CF3Br |
Bromotrifluoromethane |
5.119 |
5.650 |
-0.531 |
N(CH3)3 |
Trimethylamine |
6.553 |
7.076 |
-0.523 |
C3H5Cl |
1-Propene, 3-chloro- |
6.879 |
7.400 |
-0.521 |
CHF2Cl |
difluorochloromethane |
3.919 |
4.440 |
-0.520 |
SeF6 |
Selenium hexafluoride |
4.807 |
5.320 |
-0.513 |
HCOOH |
Formic acid |
2.810 |
3.319 |
-0.510 |
CH2F2 |
Methane, difluoro- |
2.276 |
2.761 |
-0.484 |
CH2F2 |
Methane, difluoro- |
2.277 |
2.761 |
-0.484 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.072 |
4.549 |
-0.477 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.925 |
4.400 |
-0.474 |
CH4 |
Methane |
1.989 |
2.448 |
-0.459 |
CH4 |
Methane |
1.989 |
2.448 |
-0.459 |
CH4 |
Methane |
1.989 |
2.448 |
-0.459 |
F2SO |
Thionyl Fluoride |
3.473 |
3.927 |
-0.454 |
CF3CHF2 |
pentafluoroethane |
4.194 |
4.623 |
-0.430 |
CH3CHO |
Acetaldehyde |
3.850 |
4.278 |
-0.428 |
CH3CHO |
Acetaldehyde |
3.851 |
4.278 |
-0.427 |
HD |
Deuterium hydride |
0.374 |
0.791 |
-0.417 |
H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.414 |
H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.414 |
CHF3 |
Methane, trifluoro- |
2.389 |
2.801 |
-0.412 |
CHF3 |
Methane, trifluoro- |
2.389 |
2.801 |
-0.411 |
D2 |
Deuterium diatomic |
0.374 |
0.783 |
-0.409 |
NO |
Nitric oxide |
1.294 |
1.698 |
-0.404 |
NO |
Nitric oxide |
1.294 |
1.698 |
-0.404 |
NO |
Nitric oxide |
1.294 |
1.698 |
-0.404 |
NF3 |
Nitrogen trifluoride |
2.409 |
2.810 |
-0.401 |
NF3 |
Nitrogen trifluoride |
2.409 |
2.810 |
-0.400 |
CH3F |
Methyl fluoride |
2.143 |
2.540 |
-0.397 |
CH3F |
Methyl fluoride |
2.143 |
2.540 |
-0.397 |
CH3F |
Methyl fluoride |
2.143 |
2.540 |
-0.397 |
C3F8 |
perfluoropropane |
6.130 |
6.525 |
-0.395 |
C2H5F |
fluoroethane |
3.774 |
4.164 |
-0.390 |
CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.390 |
CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.390 |
CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.390 |
CO |
Carbon monoxide |
1.566 |
1.953 |
-0.387 |
CO |
Carbon monoxide |
1.566 |
1.953 |
-0.387 |
C12H10 |
biphenyl |
19.271 |
19.640 |
-0.369 |
C2F6 |
hexafluoroethane |
4.299 |
4.668 |
-0.368 |
O2 |
Oxygen diatomic |
1.194 |
1.562 |
-0.368 |
O2 |
Oxygen diatomic |
1.194 |
1.562 |
-0.368 |
O2 |
Oxygen diatomic |
1.194 |
1.562 |
-0.368 |
CF4 |
Carbon tetrafluoride |
2.482 |
2.824 |
-0.343 |
BF3 |
Borane, trifluoro- |
2.079 |
2.420 |
-0.341 |
C5H8 |
Spiropentane |
7.719 |
8.049 |
-0.330 |
FCN |
Cyanogen fluoride |
2.243 |
2.550 |
-0.307 |
FCN |
Cyanogen fluoride |
2.243 |
2.550 |
-0.307 |
N2 |
Nitrogen diatomic |
1.413 |
1.710 |
-0.297 |
N2 |
Nitrogen diatomic |
1.413 |
1.710 |
-0.297 |
N2 |
Nitrogen diatomic |
1.413 |
1.710 |
-0.297 |
N2 |
Nitrogen diatomic |
1.413 |
1.710 |
-0.297 |
SF6 |
Sulfur Hexafluoride |
4.199 |
4.490 |
-0.291 |
SF6 |
Sulfur Hexafluoride |
4.199 |
4.490 |
-0.291 |
C3H2N2 |
Malononitrile |
5.522 |
5.790 |
-0.267 |
HF |
Hydrogen fluoride |
0.579 |
0.800 |
-0.221 |
HF |
Hydrogen fluoride |
0.579 |
0.800 |
-0.221 |
SiF4 |
Silicon tetrafluoride |
3.101 |
3.319 |
-0.218 |
C5H12 |
Butane, 2-methyl- |
8.582 |
8.770 |
-0.188 |
F2 |
Fluorine diatomic |
0.978 |
1.160 |
-0.182 |
F2 |
Fluorine diatomic |
0.978 |
1.160 |
-0.182 |
GeF4 |
Germanium tetrafluoride |
3.886 |
4.050 |
-0.164 |
GeF4 |
Germanium tetrafluoride |
3.889 |
4.050 |
-0.161 |
H2+ |
Hydrogen cation |
0.318 |
0.469 |
-0.151 |
H2+ |
Hydrogen cation |
0.318 |
0.469 |
-0.151 |
C24H12 |
Coronene |
42.352 |
42.499 |
-0.147 |
PF5 |
Phosphorus pentafluoride |
3.555 |
3.650 |
-0.095 |
PF5 |
Phosphorus pentafluoride |
3.555 |
3.650 |
-0.095 |
Ne |
Neon atom |
0.295 |
0.381 |
-0.086 |
CO |
Carbon monoxide |
1.878 |
1.953 |
-0.075 |
C3F6 |
hexafluoropropene |
5.827 |
5.838 |
-0.011 |
GeH4 |
Germane |
4.789 |
4.770 |
0.019 |
GeH4 |
Germane |
4.791 |
4.770 |
0.021 |
N2 |
Nitrogen diatomic |
1.853 |
1.710 |
0.143 |
B3N3H6 |
borazine |
8.202 |
8.000 |
0.202 |
C6F6 |
hexafluorobenzene |
9.940 |
9.580 |
0.360 |
C10H8 |
Azulene |
17.053 |
15.520 |
1.533 |
MgO |
magnesium oxide |
7.462 |
1.750 |
5.712 |
CaO |
Calcium monoxide |
11.062 |
2.841 |
8.222 |
CaO |
Calcium monoxide |
11.062 |
2.841 |
8.222 |