species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.713 |
|
|
NaLi |
lithium sodium |
32.300 |
39.999 |
-7.700 |
NaLi |
lithium sodium |
32.300 |
39.999 |
-7.700 |
C60 |
Buckminsterfullerene |
73.930 |
79.000 |
-5.070 |
ClF3 |
Chlorine trifluoride |
3.562 |
7.483 |
-3.921 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.588 |
12.499 |
-3.912 |
SiH3Cl |
chlorosilane |
5.295 |
9.113 |
-3.818 |
SiH3Cl |
chlorosilane |
5.296 |
9.113 |
-3.817 |
ClF3 |
Chlorine trifluoride |
4.026 |
7.483 |
-3.458 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.858 |
10.000 |
-3.142 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.939 |
10.000 |
-3.061 |
C16H10 |
Pyrene |
26.955 |
29.720 |
-2.765 |
C6H5Br |
bromobenzene |
12.021 |
14.700 |
-2.679 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.672 |
11.301 |
-2.629 |
CH2CHCHCH2 |
1,3-Butadiene |
6.600 |
8.881 |
-2.281 |
C5H12O |
1-Pentanol |
9.310 |
11.581 |
-2.270 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.345 |
15.610 |
-2.265 |
TiCl4 |
Titanium tetrachloride |
12.743 |
15.001 |
-2.257 |
CS2 |
Carbon disulfide |
6.851 |
8.749 |
-1.897 |
CS2 |
Carbon disulfide |
6.852 |
8.749 |
-1.897 |
As4 |
Arsenic tetramer |
15.428 |
17.293 |
-1.866 |
CSe2 |
Carbon diselenide |
9.411 |
11.269 |
-1.858 |
CH2CHCHCH2 |
1,3-Butadiene |
7.052 |
8.881 |
-1.829 |
C9H20 |
Nonane |
15.633 |
17.370 |
-1.737 |
PCl3 |
Phosphorus trichloride |
8.912 |
10.634 |
-1.722 |
HCCCl |
Chloroacetylene |
4.348 |
6.070 |
-1.722 |
C6H15N |
triethylamine |
11.661 |
13.380 |
-1.718 |
C10H8 |
naphthalene |
15.690 |
17.400 |
-1.710 |
C10H8 |
naphthalene |
15.690 |
17.400 |
-1.710 |
C10H22 |
Decane |
17.398 |
19.100 |
-1.702 |
BCl3 |
Borane, trichloro- |
7.000 |
8.700 |
-1.700 |
BCl3 |
Borane, trichloro- |
7.003 |
8.700 |
-1.697 |
C5H12 |
Propane, 2,2-dimethyl- |
8.546 |
10.240 |
-1.693 |
BeH2 |
beryllium dihydride |
2.670 |
4.340 |
-1.671 |
BeH2 |
beryllium dihydride |
2.670 |
4.340 |
-1.671 |
C6H5OCH3 |
Anisole |
11.503 |
13.100 |
-1.596 |
AsCl3 |
Arsenous trichloride |
9.783 |
11.370 |
-1.588 |
C5H11Cl |
Pentane, 1-chloro- |
10.434 |
12.000 |
-1.566 |
C6H12 |
Cyclohexane |
9.483 |
11.000 |
-1.517 |
C6H5CHO |
benzaldehyde |
11.285 |
12.800 |
-1.516 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.748 |
10.260 |
-1.512 |
Cl2CS |
Thiophosgene |
8.064 |
9.573 |
-1.509 |
CH3CHBrCH3 |
i-propyl bromide |
8.105 |
9.600 |
-1.495 |
PBr3 |
Phosphorus tribromide |
12.886 |
14.380 |
-1.494 |
C6H5CHO |
benzaldehyde |
11.326 |
12.800 |
-1.475 |
CH2Cl2 |
Methylene chloride |
5.188 |
6.659 |
-1.471 |
CH2Cl2 |
Methylene chloride |
5.189 |
6.659 |
-1.470 |
C2H3Cl |
Ethene, chloro- |
4.966 |
6.410 |
-1.444 |
C6H5CHCH2 |
Styrene |
12.972 |
14.409 |
-1.438 |
C5H5N |
Pyridine |
8.058 |
9.493 |
-1.436 |
C6H12 |
hex-1-ene |
10.246 |
11.650 |
-1.404 |
C6H12 |
Cyclohexane |
9.603 |
11.000 |
-1.397 |
C2H6O2S |
Dimethyl sulfone |
7.007 |
8.401 |
-1.394 |
C2H6O2S |
Dimethyl sulfone |
7.007 |
8.401 |
-1.394 |
CH3SCH3 |
Dimethyl sulfide |
6.156 |
7.550 |
-1.394 |
CH3SCH3 |
Dimethyl sulfide |
6.157 |
7.550 |
-1.393 |
C4H5N |
Pyrrole |
6.548 |
7.940 |
-1.392 |
C4H5N |
Pyrrole |
6.548 |
7.940 |
-1.392 |
C2H4S |
Thiirane |
5.520 |
6.910 |
-1.389 |
C2H4S |
Thiirane |
5.520 |
6.910 |
-1.389 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.731 |
10.120 |
-1.388 |
CH3CH2Cl |
Ethyl chloride |
5.209 |
6.590 |
-1.380 |
C6H5OH |
phenol |
9.529 |
10.909 |
-1.380 |
C8H18 |
Octane |
13.875 |
15.239 |
-1.364 |
CCl3CHO |
trichloroacetaldehyde |
9.156 |
10.500 |
-1.345 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.440 |
7.769 |
-1.329 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.716 |
8.030 |
-1.314 |
C2H8N2 |
Ethylenediamine |
5.895 |
7.200 |
-1.305 |
SiCl4 |
Silane, tetrachloro- |
9.968 |
11.269 |
-1.301 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.580 |
9.879 |
-1.299 |
CHBr3 |
bromoform |
10.543 |
11.840 |
-1.297 |
C6H5NH2 |
aniline |
10.286 |
11.581 |
-1.295 |
CH3CH2SH |
ethanethiol |
6.091 |
7.380 |
-1.289 |
CH3CH2SH |
ethanethiol |
6.091 |
7.380 |
-1.289 |
CHCCH2CH3 |
1-Butyne |
6.124 |
7.410 |
-1.286 |
C5H10 |
2-Pentene, (E)- |
8.558 |
9.839 |
-1.281 |
C6H6 |
Benzene |
8.682 |
9.959 |
-1.278 |
C6H6 |
Benzene |
8.682 |
9.959 |
-1.277 |
C6H10 |
1-Hexyne |
9.626 |
10.900 |
-1.274 |
C3H4N2 |
1H-Pyrazole |
5.957 |
7.230 |
-1.273 |
CH2CHCH2CH2CH3 |
1-pentene |
8.378 |
9.650 |
-1.272 |
GeCl4 |
Germanium Tetrachloride |
11.219 |
12.490 |
-1.272 |
C4H4O |
Furan |
5.962 |
7.230 |
-1.268 |
C4H4O |
Furan |
5.963 |
7.230 |
-1.267 |
NH2CH2CH2CH3 |
1-Propanamine |
6.433 |
7.700 |
-1.267 |
CH3CH2CH2CN |
Butanenitrile |
7.137 |
8.400 |
-1.263 |
CH3CH2SH |
ethanethiol |
6.131 |
7.380 |
-1.249 |
C7H16 |
heptane |
12.125 |
13.371 |
-1.245 |
C6H14 |
Hexane |
10.390 |
11.630 |
-1.240 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.178 |
8.401 |
-1.223 |
C6H5CH3 |
toluene |
10.640 |
11.861 |
-1.221 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.942 |
8.161 |
-1.218 |
C5H12 |
Pentane |
8.666 |
9.879 |
-1.214 |
C5H12O |
Propane, 1-ethoxy- |
9.467 |
10.680 |
-1.213 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.789 |
8.000 |
-1.212 |
C5H11N |
Piperidine |
9.121 |
10.320 |
-1.198 |
C10H16 |
adamantane |
14.736 |
15.930 |
-1.194 |
C5H10O |
3-Pentanone |
8.747 |
9.930 |
-1.183 |
C5H10O |
3-Pentanone |
8.747 |
9.930 |
-1.183 |
Si2H6 |
disilane |
8.231 |
9.410 |
-1.179 |
Si2H6 |
disilane |
8.231 |
9.410 |
-1.179 |
CCl4 |
Carbon tetrachloride |
8.827 |
10.002 |
-1.176 |
C6H4O2 |
parabenzoquinone |
10.057 |
11.229 |
-1.172 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.979 |
8.150 |
-1.171 |
P |
Phosphorus atom |
2.460 |
3.630 |
-1.170 |
CCl4 |
Carbon tetrachloride |
8.833 |
10.002 |
-1.170 |
C5H8O |
Cyclopentanone |
8.081 |
9.250 |
-1.169 |
Cl2 |
Chlorine diatomic |
3.446 |
4.610 |
-1.164 |
Cl2 |
Chlorine diatomic |
3.446 |
4.610 |
-1.164 |
CHFCl2 |
fluorodichloromethane |
5.447 |
6.611 |
-1.164 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.337 |
6.499 |
-1.162 |
C3H7OC3H7 |
di-n-propyl ether |
11.059 |
12.219 |
-1.160 |
C5H10 |
Cyclopentane |
8.010 |
9.170 |
-1.159 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.811 |
7.969 |
-1.158 |
CH2CHCH2CH2CH3 |
1-pentene |
8.493 |
9.650 |
-1.157 |
CH3CCH |
propyne |
4.395 |
5.550 |
-1.155 |
CH3CCH |
propyne |
4.395 |
5.550 |
-1.155 |
C4H10O |
Methyl propyl ether |
7.712 |
8.860 |
-1.148 |
P4 |
Phosphorus tetramer |
12.441 |
13.589 |
-1.148 |
C5H11N |
Piperidine |
9.177 |
10.320 |
-1.143 |
N2O4 |
Dinitrogen tetroxide |
5.354 |
6.495 |
-1.141 |
C3H8O2 |
Methane, dimethoxy- |
6.560 |
7.700 |
-1.140 |
N2O4 |
Dinitrogen tetroxide |
5.357 |
6.495 |
-1.138 |
CCl2O |
Phosgene |
5.652 |
6.790 |
-1.138 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.368 |
6.499 |
-1.131 |
C5H10O |
2-Pentanone |
8.799 |
9.930 |
-1.130 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.755 |
7.880 |
-1.125 |
C6H5Cl |
chlorobenzene |
10.736 |
11.861 |
-1.125 |
CHCl3 |
Chloroform |
7.007 |
8.129 |
-1.122 |
CHCl3 |
Chloroform |
7.007 |
8.129 |
-1.122 |
C3H4N2 |
1H-Imidazole |
5.971 |
7.090 |
-1.119 |
C3H4N2 |
1H-Imidazole |
5.972 |
7.090 |
-1.118 |
CH3CH2CH2CH3 |
Butane |
6.910 |
8.020 |
-1.110 |
CH2Br2 |
dibromomethane |
7.579 |
8.680 |
-1.101 |
CH2Br2 |
dibromomethane |
7.579 |
8.680 |
-1.101 |
CH2CHCHO |
Acrolein |
5.284 |
6.379 |
-1.095 |
CH3CH2NH2 |
Ethylamine |
4.784 |
5.870 |
-1.085 |
CH3CH(CH3)CH3 |
Isobutane |
6.928 |
8.009 |
-1.081 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.749 |
7.830 |
-1.081 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.806 |
17.886 |
-1.080 |
CH2CHCH2CH3 |
1-Butene |
6.751 |
7.830 |
-1.079 |
CH2CHCH2CH3 |
1-Butene |
6.751 |
7.830 |
-1.079 |
CH2ClCH2OH |
2-Chloroethanol |
5.817 |
6.880 |
-1.063 |
CH3CH2CH2CH3 |
Butane |
6.965 |
8.020 |
-1.055 |
CH3CH2CH2CH3 |
Butane |
6.965 |
8.020 |
-1.055 |
C3H7OC3H7 |
di-n-propyl ether |
11.179 |
12.219 |
-1.041 |
CH2CO |
Ketene |
3.361 |
4.400 |
-1.039 |
CH2CO |
Ketene |
3.361 |
4.400 |
-1.039 |
CHOCH2CH2CH3 |
Butanal |
7.149 |
8.180 |
-1.031 |
CFCl3 |
Trichloromonofluoromethane |
7.220 |
8.249 |
-1.029 |
C2H2 |
Acetylene |
2.458 |
3.487 |
-1.028 |
C2H2 |
Acetylene |
2.459 |
3.487 |
-1.028 |
CHClCCl2 |
Trichloroethylene |
8.729 |
9.751 |
-1.021 |
C4H10O |
2-Butanol, (.+/-.)- |
7.554 |
8.570 |
-1.015 |
H2S |
Hydrogen sulfide |
2.627 |
3.631 |
-1.003 |
H2S |
Hydrogen sulfide |
2.627 |
3.631 |
-1.003 |
H2S |
Hydrogen sulfide |
2.628 |
3.631 |
-1.003 |
C4H4S |
Thiophene |
8.021 |
9.010 |
-0.988 |
CH3CH2COOH |
Propanoic Acid |
5.974 |
6.960 |
-0.987 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.014 |
8.000 |
-0.986 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.068 |
8.049 |
-0.982 |
BrCN |
Cyanogen bromide |
4.842 |
5.824 |
-0.981 |
BrCN |
Cyanogen bromide |
4.842 |
5.824 |
-0.981 |
CHOCHCHCH3 |
2-Butenal |
7.526 |
8.500 |
-0.974 |
C3H6 |
Cyclopropane |
4.667 |
5.640 |
-0.973 |
C3H6 |
Cyclopropane |
4.668 |
5.640 |
-0.972 |
C4H10O |
1-Butanol |
7.598 |
8.570 |
-0.972 |
C2H4 |
Ethylene |
3.218 |
4.188 |
-0.970 |
C2H4 |
Ethylene |
3.218 |
4.188 |
-0.969 |
C2H4 |
Ethylene |
3.218 |
4.188 |
-0.969 |
CH2CHCH3 |
Propene |
5.021 |
5.990 |
-0.969 |
CH2CHCH3 |
Propene |
5.021 |
5.990 |
-0.969 |
CH3CCCH3 |
2-Butyne |
6.518 |
7.480 |
-0.962 |
CH2CHCHO |
Acrolein |
5.419 |
6.379 |
-0.961 |
CH2CHCHO |
Acrolein |
5.420 |
6.379 |
-0.960 |
C4H10O |
Ethoxy ethane |
7.770 |
8.730 |
-0.960 |
PF3 |
Phosphorus trifluoride |
3.456 |
4.414 |
-0.958 |
C4H6O2 |
2,3-Butanedione |
7.242 |
8.201 |
-0.958 |
C4H10O |
Ethoxy ethane |
7.772 |
8.730 |
-0.958 |
CH3Br |
methyl bromide |
4.658 |
5.610 |
-0.952 |
CH3Br |
methyl bromide |
4.658 |
5.610 |
-0.952 |
C3H7NO |
dimethylformamide |
6.858 |
7.809 |
-0.951 |
C3H7NO |
dimethylformamide |
6.858 |
7.809 |
-0.951 |
OCS |
Carbonyl sulfide |
4.139 |
5.090 |
-0.951 |
OCS |
Carbonyl sulfide |
4.139 |
5.090 |
-0.951 |
CH3Cl |
Methyl chloride |
3.470 |
4.416 |
-0.946 |
CH3Cl |
Methyl chloride |
3.470 |
4.416 |
-0.946 |
CH3Cl |
Methyl chloride |
3.472 |
4.416 |
-0.944 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.938 |
7.880 |
-0.943 |
H2Se |
Hydrogen selenide |
3.828 |
4.770 |
-0.943 |
H2Se |
Hydrogen selenide |
3.828 |
4.770 |
-0.943 |
O3 |
Ozone |
2.155 |
3.079 |
-0.924 |
O3 |
Ozone |
2.155 |
3.079 |
-0.924 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.083 |
8.000 |
-0.918 |
CH3CH2CH2Br |
n-propyl bromide |
8.161 |
9.070 |
-0.909 |
N2H4 |
Hydrazine |
2.559 |
3.460 |
-0.901 |
N2H4 |
Hydrazine |
2.559 |
3.460 |
-0.901 |
C4H2 |
Diacetylene |
5.912 |
6.811 |
-0.899 |
C4H2 |
Diacetylene |
5.912 |
6.811 |
-0.899 |
CH3CH2CHO |
Propanal |
5.457 |
6.350 |
-0.893 |
CH3CH2CHO |
Propanal |
5.457 |
6.350 |
-0.892 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.704 |
9.591 |
-0.887 |
C2H5Br |
Ethyl bromide |
6.405 |
7.280 |
-0.876 |
C2H6O2 |
1,2-Ethanediol |
4.836 |
5.710 |
-0.874 |
SiH4 |
Silane |
3.905 |
4.777 |
-0.872 |
AsH3 |
Arsine |
4.598 |
5.468 |
-0.870 |
SiH4 |
Silane |
3.909 |
4.777 |
-0.868 |
SiH4 |
Silane |
3.909 |
4.777 |
-0.868 |
CH3CH2OH |
Ethanol |
4.265 |
5.112 |
-0.848 |
CH3CH2OH |
Ethanol |
4.266 |
5.112 |
-0.846 |
CH3OCH3 |
Dimethyl ether |
4.316 |
5.160 |
-0.844 |
CH3OCH3 |
Dimethyl ether |
4.317 |
5.160 |
-0.843 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.892 |
13.729 |
-0.837 |
C2H5CN |
ethyl cyanide |
5.407 |
6.240 |
-0.833 |
C6H5NO2 |
Nitrobenzene |
11.440 |
12.259 |
-0.819 |
CH3COCH3 |
Acetone |
5.451 |
6.270 |
-0.819 |
CH3COCH3 |
Acetone |
5.452 |
6.270 |
-0.818 |
C3H8O3 |
1,2,3-Propanetriol |
7.045 |
7.860 |
-0.815 |
CH3SH |
Methanethiol |
4.372 |
5.186 |
-0.815 |
CH3SH |
Methanethiol |
4.372 |
5.186 |
-0.814 |
CH3SH |
Methanethiol |
4.372 |
5.186 |
-0.814 |
C4H8O2 |
Ethyl acetate |
7.810 |
8.620 |
-0.810 |
C2H5SC2H5 |
Diethyl sulfide |
9.744 |
10.549 |
-0.805 |
CH3COOH |
Acetic acid |
4.347 |
5.149 |
-0.802 |
CH2FCl |
fluorochloromethane |
3.718 |
4.509 |
-0.792 |
CF2Cl2 |
difluorodichloromethane |
5.582 |
6.370 |
-0.788 |
CF2Cl2 |
difluorodichloromethane |
5.583 |
6.370 |
-0.787 |
CH2CCH2 |
allene |
4.909 |
5.690 |
-0.781 |
CH2CCH2 |
allene |
4.910 |
5.690 |
-0.780 |
HCl |
Hydrogen chloride |
1.736 |
2.515 |
-0.779 |
HCl |
Hydrogen chloride |
1.736 |
2.515 |
-0.779 |
HCl |
Hydrogen chloride |
1.736 |
2.515 |
-0.779 |
C4H8O2 |
1,4-Dioxane |
7.652 |
8.430 |
-0.778 |
C3H7OH |
1-Propanol |
5.896 |
6.670 |
-0.774 |
C2H4O |
Ethylene oxide |
3.664 |
4.431 |
-0.767 |
C2H4O |
Ethylene oxide |
3.666 |
4.431 |
-0.765 |
C3H7OH |
1-Propanol |
5.906 |
6.670 |
-0.764 |
C2N2 |
Cyanogen |
4.255 |
5.015 |
-0.760 |
C2N2 |
Cyanogen |
4.255 |
5.015 |
-0.760 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.911 |
6.670 |
-0.759 |
CH3CONH2 |
Acetamide |
4.911 |
5.670 |
-0.758 |
HCOOC2H5 |
Ethyl formate |
6.123 |
6.880 |
-0.757 |
BBr3 |
Boron tribromide |
10.596 |
11.351 |
-0.755 |
CHONH2 |
formamide |
3.341 |
4.080 |
-0.739 |
CHONH2 |
formamide |
3.341 |
4.080 |
-0.739 |
CHONH2 |
formamide |
3.341 |
4.080 |
-0.739 |
CHONH2 |
formamide |
3.341 |
4.080 |
-0.739 |
CH3NO2 |
Methane, nitro- |
4.063 |
4.800 |
-0.737 |
CH3NO2 |
Methane, nitro- |
4.064 |
4.800 |
-0.736 |
C3H7ONO |
Propyl nitrite |
7.767 |
8.500 |
-0.733 |
PH3 |
Phosphine |
3.508 |
4.237 |
-0.729 |
PH3 |
Phosphine |
3.508 |
4.237 |
-0.729 |
PH3 |
Phosphine |
3.509 |
4.237 |
-0.727 |
C4H5N |
(E)-2-Butenenitrile |
7.474 |
8.201 |
-0.726 |
SO2 |
Sulfur dioxide |
3.174 |
3.882 |
-0.708 |
SO2 |
Sulfur dioxide |
3.174 |
3.882 |
-0.708 |
NO2 |
Nitrogen dioxide |
2.212 |
2.910 |
-0.698 |
NO2 |
Nitrogen dioxide |
2.213 |
2.910 |
-0.698 |
NO2 |
Nitrogen dioxide |
2.213 |
2.910 |
-0.698 |
NO2 |
Nitrogen dioxide |
2.213 |
2.910 |
-0.698 |
B2H6 |
Diborane |
4.437 |
5.115 |
-0.678 |
B2H6 |
Diborane |
4.437 |
5.115 |
-0.678 |
B2H6 |
Diborane |
4.437 |
5.115 |
-0.678 |
CF3Cl |
Methane, chlorotrifluoro- |
3.978 |
4.650 |
-0.672 |
CH3COOCH3 |
methyl acetate |
6.139 |
6.811 |
-0.672 |
CF3Cl |
Methane, chlorotrifluoro- |
3.979 |
4.650 |
-0.671 |
CH3OCHO |
methyl formate |
4.386 |
5.050 |
-0.664 |
CH3NH2 |
methyl amine |
3.096 |
3.754 |
-0.658 |
CH3NH2 |
methyl amine |
3.097 |
3.754 |
-0.657 |
CH3NH2 |
methyl amine |
3.097 |
3.754 |
-0.657 |
NH3 |
Ammonia |
1.447 |
2.103 |
-0.655 |
NH3 |
Ammonia |
1.449 |
2.103 |
-0.654 |
NH3 |
Ammonia |
1.449 |
2.103 |
-0.654 |
C2H6 |
Ethane |
3.578 |
4.226 |
-0.649 |
C3H7ONO |
Propyl nitrite |
7.856 |
8.500 |
-0.644 |
C6H5CN |
phenyl cyanide |
11.339 |
11.981 |
-0.641 |
C3H8 |
Propane |
5.284 |
5.921 |
-0.638 |
C3H8 |
Propane |
5.284 |
5.921 |
-0.638 |
C3H8 |
Propane |
5.284 |
5.921 |
-0.638 |
HBr |
hydrogen bromide |
2.980 |
3.616 |
-0.636 |
HBr |
hydrogen bromide |
2.980 |
3.616 |
-0.636 |
CH3NHCH3 |
Dimethylamine |
4.825 |
5.447 |
-0.622 |
HCN |
Hydrogen cyanide |
1.972 |
2.593 |
-0.621 |
HCN |
Hydrogen cyanide |
1.972 |
2.593 |
-0.621 |
HCN |
Hydrogen cyanide |
1.972 |
2.593 |
-0.621 |
N2O |
Nitrous oxide |
2.385 |
2.998 |
-0.613 |
N2O |
Nitrous oxide |
2.385 |
2.998 |
-0.613 |
N2O |
Nitrous oxide |
2.385 |
2.998 |
-0.613 |
CH3OH |
Methyl alcohol |
2.597 |
3.210 |
-0.613 |
CH3OH |
Methyl alcohol |
2.597 |
3.210 |
-0.612 |
CH3OH |
Methyl alcohol |
2.598 |
3.210 |
-0.612 |
Br2 |
Bromine diatomic |
5.825 |
6.431 |
-0.606 |
Br2 |
Bromine diatomic |
5.825 |
6.431 |
-0.606 |
SO3 |
Sulfur trioxide |
3.694 |
4.297 |
-0.604 |
SO3 |
Sulfur trioxide |
3.695 |
4.297 |
-0.603 |
H2CO |
Formaldehyde |
2.172 |
2.770 |
-0.598 |
H2CO |
Formaldehyde |
2.172 |
2.770 |
-0.597 |
H2CO |
Formaldehyde |
2.172 |
2.770 |
-0.597 |
C2H6 |
Ethane |
3.630 |
4.226 |
-0.596 |
C2H6 |
Ethane |
3.630 |
4.226 |
-0.596 |
C2H6 |
Ethane |
3.630 |
4.226 |
-0.596 |
C3H5Cl |
1-Propene, 3-chloro- |
6.808 |
7.400 |
-0.592 |
C3H6O3 |
1,3,5-Trioxane |
6.430 |
7.020 |
-0.590 |
C3H6O3 |
1,3,5-Trioxane |
6.430 |
7.020 |
-0.590 |
SeF6 |
Selenium hexafluoride |
4.731 |
5.320 |
-0.589 |
HCOOH |
Formic acid |
2.746 |
3.319 |
-0.574 |
HCOOH |
Formic acid |
2.746 |
3.319 |
-0.574 |
HCOOH |
Formic acid |
2.746 |
3.319 |
-0.574 |
CF3Br |
Bromotrifluoromethane |
5.091 |
5.650 |
-0.560 |
CF3Br |
Bromotrifluoromethane |
5.091 |
5.650 |
-0.560 |
CHF2Cl |
difluorochloromethane |
3.892 |
4.440 |
-0.547 |
CH3CN |
Acetonitrile |
3.738 |
4.280 |
-0.542 |
CH3CN |
Acetonitrile |
3.738 |
4.280 |
-0.542 |
H2O |
Water |
0.965 |
1.501 |
-0.537 |
H2O |
Water |
0.965 |
1.501 |
-0.536 |
N(CH3)3 |
Trimethylamine |
6.545 |
7.076 |
-0.531 |
HCOOH |
Formic acid |
2.806 |
3.319 |
-0.513 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.067 |
4.549 |
-0.482 |
CH2F2 |
Methane, difluoro- |
2.280 |
2.761 |
-0.480 |
CH2F2 |
Methane, difluoro- |
2.280 |
2.761 |
-0.480 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.921 |
4.400 |
-0.478 |
F2SO |
Thionyl Fluoride |
3.453 |
3.927 |
-0.474 |
CH4 |
Methane |
1.997 |
2.448 |
-0.451 |
CH4 |
Methane |
1.997 |
2.448 |
-0.451 |
CH4 |
Methane |
1.997 |
2.448 |
-0.451 |
NF3 |
Nitrogen trifluoride |
2.368 |
2.810 |
-0.442 |
NF3 |
Nitrogen trifluoride |
2.368 |
2.810 |
-0.441 |
CF3CHF2 |
pentafluoroethane |
4.185 |
4.623 |
-0.438 |
CH3CHO |
Acetaldehyde |
3.857 |
4.278 |
-0.421 |
CH3CHO |
Acetaldehyde |
3.858 |
4.278 |
-0.420 |
C3F8 |
perfluoropropane |
6.108 |
6.525 |
-0.417 |
CHF3 |
Methane, trifluoro- |
2.389 |
2.801 |
-0.412 |
CHF3 |
Methane, trifluoro- |
2.389 |
2.801 |
-0.412 |
HD |
Deuterium hydride |
0.379 |
0.791 |
-0.412 |
H2 |
Hydrogen diatomic |
0.379 |
0.787 |
-0.408 |
H2 |
Hydrogen diatomic |
0.379 |
0.787 |
-0.408 |
D2 |
Deuterium diatomic |
0.379 |
0.783 |
-0.404 |
C12H10 |
biphenyl |
19.236 |
19.640 |
-0.404 |
NO |
Nitric oxide |
1.300 |
1.698 |
-0.398 |
NO |
Nitric oxide |
1.300 |
1.698 |
-0.398 |
NO |
Nitric oxide |
1.300 |
1.698 |
-0.398 |
CH3F |
Methyl fluoride |
2.150 |
2.540 |
-0.390 |
CH3F |
Methyl fluoride |
2.150 |
2.540 |
-0.390 |
CH3F |
Methyl fluoride |
2.150 |
2.540 |
-0.390 |
C2H5F |
fluoroethane |
3.780 |
4.164 |
-0.384 |
CO2 |
Carbon dioxide |
2.125 |
2.507 |
-0.382 |
CO2 |
Carbon dioxide |
2.125 |
2.507 |
-0.382 |
CO2 |
Carbon dioxide |
2.125 |
2.507 |
-0.382 |
C2F6 |
hexafluoroethane |
4.286 |
4.668 |
-0.382 |
CO |
Carbon monoxide |
1.576 |
1.953 |
-0.377 |
CO |
Carbon monoxide |
1.576 |
1.953 |
-0.377 |
O2 |
Oxygen diatomic |
1.195 |
1.562 |
-0.367 |
O2 |
Oxygen diatomic |
1.195 |
1.562 |
-0.367 |
O2 |
Oxygen diatomic |
1.195 |
1.562 |
-0.367 |
C24H12 |
Coronene |
42.145 |
42.499 |
-0.354 |
C5H8 |
Spiropentane |
7.697 |
8.049 |
-0.352 |
CF4 |
Carbon tetrafluoride |
2.478 |
2.824 |
-0.347 |
SF6 |
Sulfur Hexafluoride |
4.145 |
4.490 |
-0.345 |
SF6 |
Sulfur Hexafluoride |
4.145 |
4.490 |
-0.345 |
BF3 |
Borane, trifluoro- |
2.089 |
2.420 |
-0.331 |
FCN |
Cyanogen fluoride |
2.253 |
2.550 |
-0.297 |
FCN |
Cyanogen fluoride |
2.253 |
2.550 |
-0.297 |
N2 |
Nitrogen diatomic |
1.421 |
1.710 |
-0.289 |
N2 |
Nitrogen diatomic |
1.421 |
1.710 |
-0.289 |
N2 |
Nitrogen diatomic |
1.421 |
1.710 |
-0.289 |
N2 |
Nitrogen diatomic |
1.421 |
1.710 |
-0.289 |
C3H2N2 |
Malononitrile |
5.549 |
5.790 |
-0.240 |
HF |
Hydrogen fluoride |
0.580 |
0.800 |
-0.220 |
HF |
Hydrogen fluoride |
0.580 |
0.800 |
-0.220 |
SiF4 |
Silicon tetrafluoride |
3.115 |
3.319 |
-0.205 |
GeF4 |
Germanium tetrafluoride |
3.858 |
4.050 |
-0.192 |
F2 |
Fluorine diatomic |
0.970 |
1.160 |
-0.190 |
F2 |
Fluorine diatomic |
0.970 |
1.160 |
-0.190 |
GeF4 |
Germanium tetrafluoride |
3.860 |
4.050 |
-0.190 |
C5H12 |
Butane, 2-methyl- |
8.584 |
8.770 |
-0.186 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.156 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.156 |
CO |
Carbon monoxide |
1.805 |
1.953 |
-0.148 |
PF5 |
Phosphorus pentafluoride |
3.556 |
3.650 |
-0.094 |
PF5 |
Phosphorus pentafluoride |
3.557 |
3.650 |
-0.093 |
C3F6 |
hexafluoropropene |
5.813 |
5.838 |
-0.025 |
GeH4 |
Germane |
4.828 |
4.770 |
0.058 |
GeH4 |
Germane |
4.831 |
4.770 |
0.061 |
N2 |
Nitrogen diatomic |
1.853 |
1.710 |
0.143 |
B3N3H6 |
borazine |
8.236 |
8.000 |
0.236 |
C6F6 |
hexafluorobenzene |
9.916 |
9.580 |
0.336 |
C10H8 |
Azulene |
16.992 |
15.520 |
1.472 |
MgO |
magnesium oxide |
7.609 |
1.750 |
5.859 |
CaO |
Calcium monoxide |
11.199 |
2.841 |
8.358 |
CaO |
Calcium monoxide |
11.199 |
2.841 |
8.358 |