species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.635 |
|
|
NaLi |
lithium sodium |
31.430 |
39.999 |
-8.569 |
NaLi |
lithium sodium |
31.430 |
39.999 |
-8.569 |
C60 |
Buckminsterfullerene |
73.481 |
79.000 |
-5.519 |
ClF3 |
Chlorine trifluoride |
3.058 |
7.483 |
-4.425 |
SiH3Cl |
chlorosilane |
4.995 |
9.113 |
-4.118 |
SiH3Cl |
chlorosilane |
4.996 |
9.113 |
-4.118 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.627 |
12.499 |
-3.872 |
ClF3 |
Chlorine trifluoride |
3.613 |
7.483 |
-3.870 |
TiCl4 |
Titanium tetrachloride |
11.480 |
15.001 |
-3.520 |
C6H5Br |
bromobenzene |
11.392 |
14.700 |
-3.308 |
Li |
Lithium atom |
21.025 |
24.330 |
-3.305 |
Li |
Lithium atom |
21.025 |
24.330 |
-3.305 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.774 |
10.000 |
-3.226 |
Na |
Sodium atom |
20.928 |
24.110 |
-3.181 |
Na |
Sodium atom |
20.928 |
24.110 |
-3.181 |
PBr3 |
Phosphorus tribromide |
11.217 |
14.380 |
-3.163 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.843 |
10.000 |
-3.157 |
CHBr3 |
bromoform |
8.775 |
11.840 |
-3.065 |
C16H10 |
Pyrene |
26.768 |
29.720 |
-2.951 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.611 |
11.301 |
-2.690 |
PCl3 |
Phosphorus trichloride |
8.063 |
10.634 |
-2.571 |
CSe2 |
Carbon diselenide |
8.779 |
11.269 |
-2.491 |
CH2Br2 |
dibromomethane |
6.225 |
8.680 |
-2.455 |
CH2Br2 |
dibromomethane |
6.225 |
8.680 |
-2.455 |
CS2 |
Carbon disulfide |
6.298 |
8.749 |
-2.451 |
CS2 |
Carbon disulfide |
6.298 |
8.749 |
-2.450 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.463 |
17.886 |
-2.423 |
AsCl3 |
Arsenous trichloride |
9.023 |
11.370 |
-2.347 |
Cl2CS |
Thiophosgene |
7.301 |
9.573 |
-2.272 |
BCl3 |
Borane, trichloro- |
6.431 |
8.700 |
-2.269 |
BCl3 |
Borane, trichloro- |
6.431 |
8.700 |
-2.269 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.003 |
10.260 |
-2.258 |
SiCl4 |
Silane, tetrachloro- |
9.016 |
11.269 |
-2.254 |
CCl4 |
Carbon tetrachloride |
7.763 |
10.002 |
-2.240 |
CCl4 |
Carbon tetrachloride |
7.764 |
10.002 |
-2.238 |
BBr3 |
Boron tribromide |
9.115 |
11.351 |
-2.236 |
HI |
Hydrogen iodide |
3.241 |
5.453 |
-2.212 |
HI |
Hydrogen iodide |
3.241 |
5.453 |
-2.212 |
CCl3CHO |
trichloroacetaldehyde |
8.294 |
10.500 |
-2.206 |
CH2CHCHCH2 |
1,3-Butadiene |
6.691 |
8.881 |
-2.190 |
C5H12O |
1-Pentanol |
9.437 |
11.581 |
-2.143 |
Br2 |
Bromine diatomic |
4.314 |
6.431 |
-2.118 |
HCCCl |
Chloroacetylene |
3.968 |
6.070 |
-2.101 |
GeCl4 |
Germanium Tetrachloride |
10.390 |
12.490 |
-2.101 |
CH2Cl2 |
Methylene chloride |
4.560 |
6.659 |
-2.100 |
CH2Cl2 |
Methylene chloride |
4.561 |
6.659 |
-2.099 |
CFCl3 |
Trichloromonofluoromethane |
6.176 |
8.249 |
-2.073 |
C2H3Br |
vinyl bromide |
5.519 |
7.590 |
-2.071 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.388 |
8.401 |
-2.012 |
CH3I |
methyl iodide |
5.322 |
7.325 |
-2.002 |
CHCl3 |
Chloroform |
6.136 |
8.129 |
-1.994 |
CHCl3 |
Chloroform |
6.137 |
8.129 |
-1.993 |
CHFCl2 |
fluorodichloromethane |
4.645 |
6.611 |
-1.966 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.159 |
10.120 |
-1.960 |
P |
Phosphorus atom |
1.695 |
3.630 |
-1.935 |
Cl2 |
Chlorine diatomic |
2.679 |
4.610 |
-1.931 |
Cl2 |
Chlorine diatomic |
2.679 |
4.610 |
-1.931 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.114 |
8.030 |
-1.916 |
CHClCCl2 |
Trichloroethylene |
7.852 |
9.751 |
-1.898 |
CCl2O |
Phosgene |
4.931 |
6.790 |
-1.859 |
CH3CHBrCH3 |
i-propyl bromide |
7.780 |
9.600 |
-1.820 |
BrCN |
Cyanogen bromide |
4.016 |
5.824 |
-1.808 |
BrCN |
Cyanogen bromide |
4.016 |
5.824 |
-1.808 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.804 |
15.610 |
-1.806 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.355 |
8.150 |
-1.795 |
CF2Cl2 |
difluorodichloromethane |
4.631 |
6.370 |
-1.740 |
CF2Cl2 |
difluorodichloromethane |
4.631 |
6.370 |
-1.740 |
BeH2 |
beryllium dihydride |
2.602 |
4.340 |
-1.738 |
BeH2 |
beryllium dihydride |
2.602 |
4.340 |
-1.738 |
CH3Br |
methyl bromide |
3.901 |
5.610 |
-1.709 |
CH3Br |
methyl bromide |
3.901 |
5.610 |
-1.709 |
CH2CHCHCH2 |
1,3-Butadiene |
7.174 |
8.881 |
-1.706 |
C2H3Cl |
Ethene, chloro- |
4.707 |
6.410 |
-1.703 |
C10H8 |
naphthalene |
15.702 |
17.400 |
-1.697 |
C10H8 |
naphthalene |
15.702 |
17.400 |
-1.697 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.318 |
8.000 |
-1.683 |
C6H5CHO |
benzaldehyde |
11.121 |
12.800 |
-1.679 |
C6H5CHO |
benzaldehyde |
11.122 |
12.800 |
-1.678 |
C6H5OCH3 |
Anisole |
11.432 |
13.100 |
-1.668 |
CF3Br |
Bromotrifluoromethane |
3.983 |
5.650 |
-1.667 |
CF3Br |
Bromotrifluoromethane |
3.983 |
5.650 |
-1.667 |
N2O4 |
Dinitrogen tetroxide |
4.838 |
6.495 |
-1.657 |
N2O4 |
Dinitrogen tetroxide |
4.840 |
6.495 |
-1.655 |
HBr |
hydrogen bromide |
1.989 |
3.616 |
-1.627 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.549 |
8.161 |
-1.612 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.222 |
7.830 |
-1.608 |
C5H11Cl |
Pentane, 1-chloro- |
10.398 |
12.000 |
-1.602 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.957 |
6.499 |
-1.542 |
CH3CH2Cl |
Ethyl chloride |
5.052 |
6.590 |
-1.538 |
H2Se |
Hydrogen selenide |
3.248 |
4.770 |
-1.522 |
H2Se |
Hydrogen selenide |
3.248 |
4.770 |
-1.522 |
C2H4S |
Thiirane |
5.389 |
6.910 |
-1.520 |
C2H4S |
Thiirane |
5.389 |
6.910 |
-1.520 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.986 |
6.499 |
-1.514 |
PF3 |
Phosphorus trifluoride |
2.904 |
4.414 |
-1.511 |
C3F8 |
perfluoropropane |
5.048 |
6.525 |
-1.476 |
CH3SCH3 |
Dimethyl sulfide |
6.081 |
7.550 |
-1.469 |
CH3SCH3 |
Dimethyl sulfide |
6.082 |
7.550 |
-1.469 |
CF3Cl |
Methane, chlorotrifluoro- |
3.188 |
4.650 |
-1.462 |
CF3Cl |
Methane, chlorotrifluoro- |
3.188 |
4.650 |
-1.462 |
Cl |
Chlorine atom |
0.722 |
2.180 |
-1.458 |
Cl |
Chlorine atom |
0.722 |
2.180 |
-1.458 |
Cl |
Chlorine atom |
0.722 |
2.180 |
-1.458 |
C6H5CHCH2 |
Styrene |
12.956 |
14.409 |
-1.453 |
OCS |
Carbonyl sulfide |
3.645 |
5.090 |
-1.446 |
OCS |
Carbonyl sulfide |
3.645 |
5.090 |
-1.445 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.558 |
8.000 |
-1.442 |
C6H5OH |
phenol |
9.470 |
10.909 |
-1.440 |
C6H5F |
Fluorobenzene |
8.762 |
10.200 |
-1.438 |
C5H5N |
Pyridine |
8.063 |
9.493 |
-1.430 |
C2H6O2S |
Dimethyl sulfone |
6.972 |
8.401 |
-1.428 |
C2H6O2S |
Dimethyl sulfone |
6.972 |
8.401 |
-1.428 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.308 |
13.729 |
-1.421 |
C2H5Br |
Ethyl bromide |
5.870 |
7.280 |
-1.410 |
C6H4O2 |
parabenzoquinone |
9.834 |
11.229 |
-1.395 |
C6H12 |
hex-1-ene |
10.263 |
11.650 |
-1.387 |
C6H5Cl |
chlorobenzene |
10.485 |
11.861 |
-1.376 |
CH2ClCH2OH |
2-Chloroethanol |
5.516 |
6.880 |
-1.365 |
CH3CH2CH2Br |
n-propyl bromide |
7.706 |
9.070 |
-1.364 |
C9H20 |
Nonane |
16.032 |
17.370 |
-1.338 |
C6H15N |
triethylamine |
12.047 |
13.380 |
-1.332 |
CH2FCl |
fluorochloromethane |
3.203 |
4.509 |
-1.306 |
C4H5N |
Pyrrole |
6.635 |
7.940 |
-1.304 |
C4H5N |
Pyrrole |
6.635 |
7.940 |
-1.304 |
CH3CH2SH |
ethanethiol |
6.079 |
7.380 |
-1.301 |
CH3CH2SH |
ethanethiol |
6.079 |
7.380 |
-1.301 |
C5H12 |
Propane, 2,2-dimethyl- |
8.940 |
10.240 |
-1.300 |
C3H8O2 |
Methane, dimethoxy- |
6.401 |
7.700 |
-1.298 |
C6H5NH2 |
aniline |
10.291 |
11.581 |
-1.289 |
CH3CH2CH2CN |
Butanenitrile |
7.119 |
8.400 |
-1.281 |
C10H22 |
Decane |
17.819 |
19.100 |
-1.280 |
C3H4N2 |
1H-Pyrazole |
5.951 |
7.230 |
-1.279 |
CH3Cl |
Methyl chloride |
3.141 |
4.416 |
-1.275 |
CH3Cl |
Methyl chloride |
3.141 |
4.416 |
-1.275 |
CH3Cl |
Methyl chloride |
3.141 |
4.416 |
-1.275 |
C4H4O |
Furan |
5.957 |
7.230 |
-1.272 |
C4H4O |
Furan |
5.958 |
7.230 |
-1.272 |
H2S |
Hydrogen sulfide |
2.364 |
3.631 |
-1.266 |
H2S |
Hydrogen sulfide |
2.364 |
3.631 |
-1.266 |
H2S |
Hydrogen sulfide |
2.364 |
3.631 |
-1.266 |
CHCCH2CH3 |
1-Butyne |
6.177 |
7.410 |
-1.233 |
C2H8N2 |
Ethylenediamine |
5.977 |
7.200 |
-1.223 |
C6H12 |
Cyclohexane |
9.781 |
11.000 |
-1.219 |
CHF2Cl |
difluorochloromethane |
3.229 |
4.440 |
-1.211 |
CH3CH2SH |
ethanethiol |
6.177 |
7.380 |
-1.202 |
O3 |
Ozone |
1.883 |
3.079 |
-1.197 |
O3 |
Ozone |
1.883 |
3.079 |
-1.197 |
C6H6 |
Benzene |
8.769 |
9.959 |
-1.190 |
C6H6 |
Benzene |
8.769 |
9.959 |
-1.190 |
C2F6 |
hexafluoroethane |
3.478 |
4.668 |
-1.190 |
CH3CCH |
propyne |
4.362 |
5.550 |
-1.188 |
CH3CCH |
propyne |
4.362 |
5.550 |
-1.188 |
HCl |
Hydrogen chloride |
1.343 |
2.515 |
-1.172 |
HCl |
Hydrogen chloride |
1.343 |
2.515 |
-1.172 |
HCl |
Hydrogen chloride |
1.343 |
2.515 |
-1.172 |
CH2CHCHO |
Acrolein |
5.208 |
6.379 |
-1.171 |
C6H12 |
hex-1-ene |
10.487 |
11.650 |
-1.164 |
C6H5NO2 |
Nitrobenzene |
11.096 |
12.259 |
-1.163 |
C6H10 |
1-Hexyne |
9.739 |
10.900 |
-1.162 |
As4 |
Arsenic tetramer |
16.133 |
17.293 |
-1.161 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.733 |
9.879 |
-1.147 |
Ar |
Argon atom |
0.522 |
1.664 |
-1.142 |
CF3CHF2 |
pentafluoroethane |
3.482 |
4.623 |
-1.142 |
C6H5CH3 |
toluene |
10.726 |
11.861 |
-1.135 |
C5H10O |
3-Pentanone |
8.796 |
9.930 |
-1.134 |
C5H10O |
3-Pentanone |
8.796 |
9.930 |
-1.134 |
C3H4N2 |
1H-Imidazole |
5.957 |
7.090 |
-1.133 |
C3H4N2 |
1H-Imidazole |
5.957 |
7.090 |
-1.132 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.645 |
7.769 |
-1.124 |
C5H8O |
Cyclopentanone |
8.128 |
9.250 |
-1.121 |
CH2CO |
Ketene |
3.282 |
4.400 |
-1.118 |
CH2CO |
Ketene |
3.282 |
4.400 |
-1.118 |
C5H10 |
2-Pentene, (E)- |
8.729 |
9.839 |
-1.110 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.892 |
8.000 |
-1.109 |
C4H6O2 |
2,3-Butanedione |
7.096 |
8.201 |
-1.104 |
C6H12 |
Cyclohexane |
9.897 |
11.000 |
-1.103 |
C3H8O2 |
Methane, dimethoxy- |
6.600 |
7.700 |
-1.099 |
C3H7NO |
dimethylformamide |
6.711 |
7.809 |
-1.098 |
C3H7NO |
dimethylformamide |
6.711 |
7.809 |
-1.098 |
NH2CH2CH2CH3 |
1-Propanamine |
6.602 |
7.700 |
-1.098 |
CH3CH2COOH |
Propanoic Acid |
5.863 |
6.960 |
-1.097 |
SF6 |
Sulfur Hexafluoride |
3.398 |
4.490 |
-1.092 |
SF6 |
Sulfur Hexafluoride |
3.398 |
4.490 |
-1.092 |
CH3CCCH3 |
2-Butyne |
6.395 |
7.480 |
-1.086 |
Si2H6 |
disilane |
8.325 |
9.410 |
-1.085 |
Si2H6 |
disilane |
8.325 |
9.410 |
-1.085 |
C4H4S |
Thiophene |
7.929 |
9.010 |
-1.081 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.895 |
7.969 |
-1.075 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.895 |
7.969 |
-1.074 |
CHOCHCHCH3 |
2-Butenal |
7.428 |
8.500 |
-1.072 |
AsH3 |
Arsine |
4.406 |
5.468 |
-1.062 |
C24H12 |
Coronene |
41.437 |
42.499 |
-1.062 |
C5H10O |
2-Pentanone |
8.870 |
9.930 |
-1.060 |
C4H10O |
Methyl propyl ether |
7.800 |
8.860 |
-1.060 |
CH3COCH2CH3 |
2-Butanone |
7.131 |
8.190 |
-1.059 |
C5H12O |
Propane, 1-ethoxy- |
9.622 |
10.680 |
-1.058 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.496 |
4.549 |
-1.053 |
CH2CHCH2CH2CH3 |
1-pentene |
8.614 |
9.650 |
-1.036 |
C2H2 |
Acetylene |
2.458 |
3.487 |
-1.029 |
C2H2 |
Acetylene |
2.458 |
3.487 |
-1.029 |
C3H8O3 |
1,2,3-Propanetriol |
6.832 |
7.860 |
-1.028 |
C4H2 |
Diacetylene |
5.786 |
6.811 |
-1.024 |
C4H2 |
Diacetylene |
5.786 |
6.811 |
-1.024 |
CH2CHCHO |
Acrolein |
5.360 |
6.379 |
-1.019 |
CH2CHCHO |
Acrolein |
5.360 |
6.379 |
-1.019 |
SO2 |
Sulfur dioxide |
2.864 |
3.882 |
-1.019 |
SO2 |
Sulfur dioxide |
2.864 |
3.882 |
-1.019 |
C2N2 |
Cyanogen |
3.998 |
5.015 |
-1.017 |
C2N2 |
Cyanogen |
3.998 |
5.015 |
-1.017 |
C2H6O2 |
1,2-Ethanediol |
4.698 |
5.710 |
-1.012 |
C5H10 |
Cyclopentane |
8.166 |
9.170 |
-1.004 |
C5H10 |
Cyclopentane |
8.166 |
9.170 |
-1.004 |
C5H11N |
Piperidine |
9.319 |
10.320 |
-1.000 |
CHOCH2CH2CH3 |
Butanal |
7.181 |
8.180 |
-0.999 |
SeF6 |
Selenium hexafluoride |
4.327 |
5.320 |
-0.993 |
C8H18 |
Octane |
14.250 |
15.239 |
-0.989 |
N2H4 |
Hydrazine |
2.488 |
3.460 |
-0.972 |
N2H4 |
Hydrazine |
2.488 |
3.460 |
-0.972 |
CH3SH |
Methanethiol |
4.217 |
5.186 |
-0.970 |
CH3SH |
Methanethiol |
4.217 |
5.186 |
-0.969 |
CH3SH |
Methanethiol |
4.217 |
5.186 |
-0.969 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.083 |
8.049 |
-0.966 |
C3H7OC3H7 |
di-n-propyl ether |
11.258 |
12.219 |
-0.961 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.923 |
7.880 |
-0.957 |
NO2 |
Nitrogen dioxide |
1.955 |
2.910 |
-0.955 |
NO2 |
Nitrogen dioxide |
1.955 |
2.910 |
-0.955 |
NO2 |
Nitrogen dioxide |
1.956 |
2.910 |
-0.955 |
CH3COOH |
Acetic acid |
4.196 |
5.149 |
-0.954 |
CH3CH2NH2 |
Ethylamine |
4.917 |
5.870 |
-0.952 |
CH3NO2 |
Methane, nitro- |
3.855 |
4.800 |
-0.945 |
CH3NO2 |
Methane, nitro- |
3.855 |
4.800 |
-0.945 |
NF3 |
Nitrogen trifluoride |
1.866 |
2.810 |
-0.943 |
NF3 |
Nitrogen trifluoride |
1.866 |
2.810 |
-0.943 |
SiF4 |
Silicon tetrafluoride |
2.377 |
3.319 |
-0.943 |
CH2CHCH2CH2CH3 |
1-pentene |
8.712 |
9.650 |
-0.938 |
SO3 |
Sulfur trioxide |
3.364 |
4.297 |
-0.934 |
SO3 |
Sulfur trioxide |
3.364 |
4.297 |
-0.934 |
C3H7ONO |
Propyl nitrite |
7.567 |
8.500 |
-0.933 |
C5H11N |
Piperidine |
9.394 |
10.320 |
-0.926 |
C4H8O2 |
Ethyl acetate |
7.696 |
8.620 |
-0.924 |
C5H12 |
Pentane |
8.958 |
9.879 |
-0.922 |
F2SO |
Thionyl Fluoride |
3.006 |
3.927 |
-0.921 |
C6H14 |
Hexane |
10.711 |
11.630 |
-0.919 |
GeF4 |
Germanium tetrafluoride |
3.132 |
4.050 |
-0.917 |
CH3COOCH3 |
methyl acetate |
5.895 |
6.811 |
-0.915 |
GeF4 |
Germanium tetrafluoride |
3.135 |
4.050 |
-0.915 |
HCOOC2H5 |
Ethyl formate |
5.973 |
6.880 |
-0.907 |
CF4 |
Carbon tetrafluoride |
1.922 |
2.824 |
-0.902 |
CH3CH2CHO |
Propanal |
5.459 |
6.350 |
-0.891 |
CH3CH2CHO |
Propanal |
5.459 |
6.350 |
-0.891 |
CH2CHCH2CH3 |
1-Butene |
6.941 |
7.830 |
-0.889 |
CH2CHCH2CH3 |
1-Butene |
6.941 |
7.830 |
-0.889 |
C2H4 |
Ethylene |
3.299 |
4.188 |
-0.889 |
C2H4 |
Ethylene |
3.299 |
4.188 |
-0.889 |
C2H4 |
Ethylene |
3.299 |
4.188 |
-0.889 |
CHONH2 |
formamide |
3.191 |
4.080 |
-0.888 |
CHONH2 |
formamide |
3.192 |
4.080 |
-0.888 |
CHONH2 |
formamide |
3.192 |
4.080 |
-0.888 |
C2H5CN |
ethyl cyanide |
5.358 |
6.240 |
-0.882 |
C3F6 |
hexafluoropropene |
4.963 |
5.838 |
-0.876 |
CH3OCH3 |
Dimethyl ether |
4.286 |
5.160 |
-0.874 |
C4H10O |
1-Butanol |
7.696 |
8.570 |
-0.873 |
CH3OCH3 |
Dimethyl ether |
4.287 |
5.160 |
-0.873 |
C4H10O |
2-Butanol, (.+/-.)- |
7.698 |
8.570 |
-0.872 |
C4H8O2 |
1,4-Dioxane |
7.559 |
8.430 |
-0.872 |
C3H6O3 |
1,3,5-Trioxane |
6.148 |
7.020 |
-0.871 |
C3H6O3 |
1,3,5-Trioxane |
6.148 |
7.020 |
-0.871 |
C4H5N |
(E)-2-Butenenitrile |
7.330 |
8.201 |
-0.870 |
N2O |
Nitrous oxide |
2.128 |
2.998 |
-0.870 |
N2O |
Nitrous oxide |
2.128 |
2.998 |
-0.870 |
N2O |
Nitrous oxide |
2.128 |
2.998 |
-0.870 |
CH3OCHO |
methyl formate |
4.184 |
5.050 |
-0.866 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.536 |
4.400 |
-0.863 |
CH3CONH2 |
Acetamide |
4.810 |
5.670 |
-0.860 |
CHF3 |
Methane, trifluoro- |
1.942 |
2.801 |
-0.858 |
CHF3 |
Methane, trifluoro- |
1.943 |
2.801 |
-0.858 |
CH3CH2CH2CH3 |
Butane |
7.164 |
8.020 |
-0.856 |
C3H7ONO |
Propyl nitrite |
7.645 |
8.500 |
-0.855 |
PF5 |
Phosphorus pentafluoride |
2.796 |
3.650 |
-0.854 |
PF5 |
Phosphorus pentafluoride |
2.796 |
3.650 |
-0.854 |
SiH4 |
Silane |
3.925 |
4.777 |
-0.853 |
SiH4 |
Silane |
3.925 |
4.777 |
-0.852 |
SiH4 |
Silane |
3.925 |
4.777 |
-0.852 |
C3H7OC3H7 |
di-n-propyl ether |
11.371 |
12.219 |
-0.848 |
C4H10O |
Ethoxy ethane |
7.882 |
8.730 |
-0.847 |
C4H10O |
Ethoxy ethane |
7.883 |
8.730 |
-0.847 |
CH2CHCH3 |
Propene |
5.143 |
5.990 |
-0.847 |
CH2CHCH3 |
Propene |
5.143 |
5.990 |
-0.847 |
CH3CH2OH |
Ethanol |
4.267 |
5.112 |
-0.845 |
CH3CH2OH |
Ethanol |
4.268 |
5.112 |
-0.844 |
C10H16 |
adamantane |
15.089 |
15.930 |
-0.841 |
C2H4O |
Ethylene oxide |
3.602 |
4.431 |
-0.829 |
C2H4O |
Ethylene oxide |
3.602 |
4.431 |
-0.829 |
C3H6 |
Cyclopropane |
4.815 |
5.640 |
-0.825 |
C3H6 |
Cyclopropane |
4.815 |
5.640 |
-0.825 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.064 |
7.880 |
-0.817 |
C6H5CN |
phenyl cyanide |
11.164 |
11.981 |
-0.816 |
CH2F2 |
Methane, difluoro- |
1.952 |
2.761 |
-0.809 |
CH2F2 |
Methane, difluoro- |
1.952 |
2.761 |
-0.809 |
CH3CH2CH2CH3 |
Butane |
7.224 |
8.020 |
-0.796 |
CH3CH2CH2CH3 |
Butane |
7.224 |
8.020 |
-0.796 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.795 |
9.591 |
-0.796 |
CH3COCH3 |
Acetone |
5.482 |
6.270 |
-0.788 |
CH3COCH3 |
Acetone |
5.482 |
6.270 |
-0.788 |
CH3CH(CH3)CH3 |
Isobutane |
7.229 |
8.009 |
-0.780 |
CH3CH(CH3)CH3 |
Isobutane |
7.229 |
8.009 |
-0.780 |
C3H5Cl |
1-Propene, 3-chloro- |
6.625 |
7.400 |
-0.775 |
HCOOH |
Formic acid |
2.554 |
3.319 |
-0.765 |
HCOOH |
Formic acid |
2.555 |
3.319 |
-0.765 |
HCOOH |
Formic acid |
2.555 |
3.319 |
-0.765 |
B |
Boron atom |
2.285 |
3.030 |
-0.745 |
B |
Boron atom |
2.285 |
3.030 |
-0.745 |
HCOOH |
Formic acid |
2.595 |
3.319 |
-0.724 |
H2CO |
Formaldehyde |
2.052 |
2.770 |
-0.717 |
H2CO |
Formaldehyde |
2.053 |
2.770 |
-0.717 |
H2CO |
Formaldehyde |
2.053 |
2.770 |
-0.717 |
CH2CCH2 |
allene |
4.974 |
5.690 |
-0.716 |
CH2CCH2 |
allene |
4.974 |
5.690 |
-0.716 |
C3H7OH |
1-Propanol |
5.955 |
6.670 |
-0.715 |
HCN |
Hydrogen cyanide |
1.887 |
2.593 |
-0.706 |
HCN |
Hydrogen cyanide |
1.887 |
2.593 |
-0.706 |
HCN |
Hydrogen cyanide |
1.888 |
2.593 |
-0.706 |
BF3 |
Borane, trifluoro- |
1.715 |
2.420 |
-0.705 |
C3H7OH |
1-Propanol |
5.966 |
6.670 |
-0.704 |
CH3OH |
Methyl alcohol |
2.514 |
3.210 |
-0.696 |
CH3OH |
Methyl alcohol |
2.514 |
3.210 |
-0.696 |
CH3OH |
Methyl alcohol |
2.514 |
3.210 |
-0.696 |
C2H5SC2H5 |
Diethyl sulfide |
9.855 |
10.549 |
-0.694 |
NH3 |
Ammonia |
1.418 |
2.103 |
-0.684 |
NH3 |
Ammonia |
1.418 |
2.103 |
-0.684 |
NH3 |
Ammonia |
1.419 |
2.103 |
-0.684 |
C |
Carbon atom |
1.076 |
1.760 |
-0.684 |
C |
Carbon atom |
1.076 |
1.760 |
-0.684 |
O2 |
Oxygen diatomic |
0.896 |
1.562 |
-0.666 |
PH3 |
Phosphine |
3.576 |
4.237 |
-0.661 |
PH3 |
Phosphine |
3.576 |
4.237 |
-0.661 |
PH3 |
Phosphine |
3.576 |
4.237 |
-0.660 |
P4 |
Phosphorus tetramer |
12.932 |
13.589 |
-0.657 |
CH3NH2 |
methyl amine |
3.102 |
3.754 |
-0.652 |
CH3NH2 |
methyl amine |
3.102 |
3.754 |
-0.652 |
CH3NH2 |
methyl amine |
3.102 |
3.754 |
-0.652 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.020 |
6.670 |
-0.649 |
CH3CN |
Acetonitrile |
3.636 |
4.280 |
-0.644 |
CH3CN |
Acetonitrile |
3.636 |
4.280 |
-0.644 |
CO2 |
Carbon dioxide |
1.867 |
2.507 |
-0.640 |
CO2 |
Carbon dioxide |
1.867 |
2.507 |
-0.640 |
CO2 |
Carbon dioxide |
1.867 |
2.507 |
-0.640 |
H2O |
Water |
0.877 |
1.501 |
-0.624 |
H2O |
Water |
0.877 |
1.501 |
-0.624 |
N |
Nitrogen atom |
0.486 |
1.100 |
-0.614 |
C6F6 |
hexafluorobenzene |
8.971 |
9.580 |
-0.610 |
C12H10 |
biphenyl |
19.033 |
19.640 |
-0.607 |
O2 |
Oxygen diatomic |
0.972 |
1.562 |
-0.590 |
O2 |
Oxygen diatomic |
0.972 |
1.562 |
-0.590 |
O2 |
Oxygen diatomic |
0.972 |
1.562 |
-0.590 |
NO |
Nitric oxide |
1.108 |
1.698 |
-0.590 |
NO |
Nitric oxide |
1.108 |
1.698 |
-0.590 |
NO |
Nitric oxide |
1.108 |
1.698 |
-0.590 |
H |
Hydrogen atom |
0.088 |
0.667 |
-0.579 |
H |
Hydrogen atom |
0.088 |
0.667 |
-0.579 |
CH3F |
Methyl fluoride |
1.983 |
2.540 |
-0.557 |
CH3F |
Methyl fluoride |
1.983 |
2.540 |
-0.557 |
CH3F |
Methyl fluoride |
1.983 |
2.540 |
-0.557 |
CH3NHCH3 |
Dimethylamine |
4.892 |
5.447 |
-0.555 |
C2H6 |
Ethane |
3.697 |
4.226 |
-0.529 |
N |
Nitrogen atom |
0.579 |
1.100 |
-0.521 |
O |
Oxygen atom |
0.286 |
0.802 |
-0.516 |
O |
Oxygen atom |
0.286 |
0.802 |
-0.516 |
C3H2N2 |
Malononitrile |
5.281 |
5.790 |
-0.509 |
F2 |
Fluorine diatomic |
0.663 |
1.160 |
-0.498 |
F2 |
Fluorine diatomic |
0.663 |
1.160 |
-0.498 |
B2H6 |
Diborane |
4.644 |
5.115 |
-0.471 |
B2H6 |
Diborane |
4.644 |
5.115 |
-0.471 |
B2H6 |
Diborane |
4.644 |
5.115 |
-0.471 |
C2H5F |
fluoroethane |
3.700 |
4.164 |
-0.464 |
C2H6 |
Ethane |
3.766 |
4.226 |
-0.460 |
C2H6 |
Ethane |
3.766 |
4.226 |
-0.460 |
C2H6 |
Ethane |
3.766 |
4.226 |
-0.460 |
CO |
Carbon monoxide |
1.505 |
1.953 |
-0.448 |
CO |
Carbon monoxide |
1.505 |
1.953 |
-0.448 |
CH3CHO |
Acetaldehyde |
3.836 |
4.278 |
-0.443 |
CH3CHO |
Acetaldehyde |
3.836 |
4.278 |
-0.442 |
N2 |
Nitrogen diatomic |
1.279 |
1.710 |
-0.431 |
N2 |
Nitrogen diatomic |
1.279 |
1.710 |
-0.431 |
N2 |
Nitrogen diatomic |
1.279 |
1.710 |
-0.431 |
N2 |
Nitrogen diatomic |
1.279 |
1.710 |
-0.431 |
C3H8 |
Propane |
5.498 |
5.921 |
-0.423 |
C3H8 |
Propane |
5.498 |
5.921 |
-0.423 |
C3H8 |
Propane |
5.498 |
5.921 |
-0.423 |
F |
Fluorine atom |
0.151 |
0.557 |
-0.406 |
F |
Fluorine atom |
0.151 |
0.557 |
-0.406 |
CH4 |
Methane |
2.043 |
2.448 |
-0.405 |
CH4 |
Methane |
2.043 |
2.448 |
-0.405 |
CH4 |
Methane |
2.043 |
2.448 |
-0.405 |
HF |
Hydrogen fluoride |
0.410 |
0.800 |
-0.390 |
HF |
Hydrogen fluoride |
0.410 |
0.800 |
-0.390 |
N(CH3)3 |
Trimethylamine |
6.712 |
7.076 |
-0.364 |
HD |
Deuterium hydride |
0.449 |
0.791 |
-0.342 |
H2 |
Hydrogen diatomic |
0.449 |
0.787 |
-0.339 |
H2 |
Hydrogen diatomic |
0.449 |
0.787 |
-0.339 |
D2 |
Deuterium diatomic |
0.449 |
0.783 |
-0.334 |
CO |
Carbon monoxide |
1.731 |
1.953 |
-0.222 |
GeH4 |
Germane |
4.592 |
4.770 |
-0.178 |
GeH4 |
Germane |
4.593 |
4.770 |
-0.177 |
C5H8 |
Spiropentane |
7.913 |
8.049 |
-0.136 |
H2+ |
Hydrogen cation |
0.337 |
0.469 |
-0.132 |
H2+ |
Hydrogen cation |
0.337 |
0.469 |
-0.132 |
He |
Helium atom |
0.095 |
0.208 |
-0.113 |
N2 |
Nitrogen diatomic |
1.808 |
1.710 |
0.098 |
C5H12 |
Butane, 2-methyl- |
8.901 |
8.770 |
0.132 |
B3N3H6 |
borazine |
8.247 |
8.000 |
0.247 |
Be |
Beryllium atom |
6.177 |
5.600 |
0.577 |
Be |
Beryllium atom |
6.177 |
5.600 |
0.577 |
C10H8 |
Azulene |
17.189 |
15.520 |
1.669 |
CaO |
Calcium monoxide |
6.964 |
2.841 |
4.123 |
CaO |
Calcium monoxide |
6.964 |
2.841 |
4.123 |
MgO |
magnesium oxide |
7.039 |
1.750 |
5.289 |