species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.662 |
|
|
NaLi |
lithium sodium |
33.318 |
39.999 |
-6.682 |
Li |
Lithium atom |
20.553 |
24.330 |
-3.777 |
Li |
Lithium atom |
20.553 |
24.330 |
-3.777 |
ClF3 |
Chlorine trifluoride |
4.067 |
7.483 |
-3.416 |
SiH3Cl |
chlorosilane |
6.316 |
9.113 |
-2.797 |
ClF3 |
Chlorine trifluoride |
4.703 |
7.483 |
-2.780 |
SiH3Cl |
chlorosilane |
6.333 |
9.113 |
-2.780 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.806 |
12.499 |
-2.693 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.927 |
10.000 |
-2.073 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.027 |
10.000 |
-1.972 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.899 |
11.301 |
-1.401 |
BeH2 |
beryllium dihydride |
3.084 |
4.340 |
-1.256 |
BeH2 |
beryllium dihydride |
3.084 |
4.340 |
-1.256 |
C6H5Br |
bromobenzene |
13.513 |
14.700 |
-1.187 |
C5H12O |
1-Pentanol |
10.459 |
11.581 |
-1.121 |
CH2CHCHCH2 |
1,3-Butadiene |
7.866 |
8.881 |
-1.015 |
Na |
Sodium atom |
23.274 |
24.110 |
-0.836 |
Na |
Sodium atom |
23.274 |
24.110 |
-0.836 |
CSe2 |
Carbon diselenide |
10.493 |
11.269 |
-0.776 |
CS2 |
Carbon disulfide |
7.987 |
8.749 |
-0.762 |
CS2 |
Carbon disulfide |
7.988 |
8.749 |
-0.761 |
BCl3 |
Borane, trichloro- |
8.017 |
8.700 |
-0.682 |
BCl3 |
Borane, trichloro- |
8.018 |
8.700 |
-0.682 |
HCCCl |
Chloroacetylene |
5.391 |
6.070 |
-0.679 |
PBr3 |
Phosphorus tribromide |
13.717 |
14.380 |
-0.663 |
PF3 |
Phosphorus trifluoride |
3.837 |
4.414 |
-0.578 |
C2H3Br |
vinyl bromide |
7.020 |
7.590 |
-0.570 |
N2O4 |
Dinitrogen tetroxide |
5.938 |
6.495 |
-0.557 |
CHBr3 |
bromoform |
11.312 |
11.840 |
-0.528 |
C5H12 |
Propane, 2,2-dimethyl- |
9.718 |
10.240 |
-0.521 |
PCl3 |
Phosphorus trichloride |
10.123 |
10.634 |
-0.511 |
BrCN |
Cyanogen bromide |
5.330 |
5.824 |
-0.494 |
BrCN |
Cyanogen bromide |
5.330 |
5.824 |
-0.494 |
AsCl3 |
Arsenous trichloride |
10.890 |
11.370 |
-0.481 |
CH2Cl2 |
Methylene chloride |
6.188 |
6.659 |
-0.472 |
CH2Cl2 |
Methylene chloride |
6.188 |
6.659 |
-0.471 |
O3 |
Ozone |
2.614 |
3.079 |
-0.465 |
O3 |
Ozone |
2.614 |
3.079 |
-0.465 |
CH3CH2Cl |
Ethyl chloride |
6.157 |
6.590 |
-0.433 |
C6H12 |
Cyclohexane |
10.571 |
11.000 |
-0.429 |
CH2Br2 |
dibromomethane |
8.256 |
8.680 |
-0.424 |
CH2Br2 |
dibromomethane |
8.256 |
8.680 |
-0.424 |
C2H3Cl |
Ethene, chloro- |
5.988 |
6.410 |
-0.422 |
C2H4S |
Thiirane |
6.508 |
6.910 |
-0.402 |
C2H4S |
Thiirane |
6.508 |
6.910 |
-0.402 |
C6H12 |
Cyclohexane |
10.605 |
11.000 |
-0.395 |
CH3Br |
methyl bromide |
5.235 |
5.610 |
-0.375 |
CH3Br |
methyl bromide |
5.235 |
5.610 |
-0.375 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.145 |
6.499 |
-0.354 |
Cl2CS |
Thiophosgene |
9.221 |
9.573 |
-0.352 |
H2Se |
Hydrogen selenide |
4.428 |
4.770 |
-0.342 |
H2Se |
Hydrogen selenide |
4.428 |
4.770 |
-0.342 |
CH3CH2CH2CN |
Butanenitrile |
8.060 |
8.400 |
-0.340 |
HBr |
hydrogen bromide |
3.283 |
3.616 |
-0.333 |
HBr |
hydrogen bromide |
3.283 |
3.616 |
-0.333 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.172 |
6.499 |
-0.327 |
CCl2O |
Phosgene |
6.476 |
6.790 |
-0.314 |
Cl2 |
Chlorine diatomic |
4.296 |
4.610 |
-0.314 |
Cl2 |
Chlorine diatomic |
4.296 |
4.610 |
-0.314 |
CHFCl2 |
fluorodichloromethane |
6.310 |
6.611 |
-0.301 |
C6H10O |
cyclohexanone |
10.763 |
11.061 |
-0.298 |
C2H6O2S |
Dimethyl sulfone |
8.113 |
8.401 |
-0.288 |
C2H6O2S |
Dimethyl sulfone |
8.113 |
8.401 |
-0.288 |
As4 |
Arsenic tetramer |
17.019 |
17.293 |
-0.274 |
C5H8O |
Cyclopentanone |
8.979 |
9.250 |
-0.271 |
CH3SCH3 |
Dimethyl sulfide |
7.281 |
7.550 |
-0.269 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.132 |
8.401 |
-0.268 |
CH3SCH3 |
Dimethyl sulfide |
7.283 |
7.550 |
-0.267 |
GeCl4 |
Germanium Tetrachloride |
12.225 |
12.490 |
-0.265 |
NO2 |
Nitrogen dioxide |
2.650 |
2.910 |
-0.260 |
NO2 |
Nitrogen dioxide |
2.650 |
2.910 |
-0.260 |
NO2 |
Nitrogen dioxide |
2.650 |
2.910 |
-0.260 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.510 |
7.769 |
-0.259 |
AsH3 |
Arsine |
5.222 |
5.468 |
-0.246 |
C3H6 |
Cyclopropane |
5.409 |
5.640 |
-0.231 |
C3H6 |
Cyclopropane |
5.411 |
5.640 |
-0.229 |
AsH3 |
Arsine |
5.241 |
5.468 |
-0.227 |
C2H4O |
Ethylene oxide |
4.215 |
4.431 |
-0.216 |
C2H4O |
Ethylene oxide |
4.216 |
4.431 |
-0.215 |
Cl |
Chlorine atom |
1.971 |
2.180 |
-0.209 |
Cl |
Chlorine atom |
1.971 |
2.180 |
-0.209 |
Cl |
Chlorine atom |
1.971 |
2.180 |
-0.209 |
NH2CH2CH2CH3 |
1-Propanamine |
7.492 |
7.700 |
-0.208 |
NH2CH2CH2CH3 |
1-Propanamine |
7.492 |
7.700 |
-0.207 |
N2O |
Nitrous oxide |
2.791 |
2.998 |
-0.207 |
N2O |
Nitrous oxide |
2.791 |
2.998 |
-0.207 |
N2O |
Nitrous oxide |
2.792 |
2.998 |
-0.206 |
C5H11Cl |
Pentane, 1-chloro- |
11.796 |
12.000 |
-0.204 |
CH2CO |
Ketene |
4.197 |
4.400 |
-0.203 |
CH2CO |
Ketene |
4.198 |
4.400 |
-0.202 |
Ar |
Argon atom |
1.471 |
1.664 |
-0.194 |
CH2CHCHO |
Acrolein |
6.189 |
6.379 |
-0.191 |
CH3COCH2CH3 |
2-Butanone |
8.001 |
8.190 |
-0.189 |
OCS |
Carbonyl sulfide |
4.901 |
5.090 |
-0.189 |
OCS |
Carbonyl sulfide |
4.902 |
5.090 |
-0.188 |
CH3CH2COOH |
Propanoic Acid |
6.773 |
6.960 |
-0.187 |
Br2 |
Bromine diatomic |
6.245 |
6.431 |
-0.186 |
Br2 |
Bromine diatomic |
6.245 |
6.431 |
-0.186 |
CH2F2 |
Methane, difluoro- |
2.577 |
2.761 |
-0.184 |
CH2F2 |
Methane, difluoro- |
2.577 |
2.761 |
-0.183 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.081 |
10.260 |
-0.180 |
NF3 |
Nitrogen trifluoride |
2.630 |
2.810 |
-0.180 |
NF3 |
Nitrogen trifluoride |
2.631 |
2.810 |
-0.179 |
H2CO |
Formaldehyde |
2.593 |
2.770 |
-0.177 |
H2CO |
Formaldehyde |
2.593 |
2.770 |
-0.176 |
H2CO |
Formaldehyde |
2.593 |
2.770 |
-0.176 |
S |
Sulfur atom |
2.725 |
2.900 |
-0.175 |
S |
Sulfur atom |
2.725 |
2.900 |
-0.175 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.856 |
8.030 |
-0.174 |
C5H10O |
3-Pentanone |
9.757 |
9.930 |
-0.173 |
CH3CH2NH2 |
Ethylamine |
5.699 |
5.870 |
-0.171 |
CH3CH2CH2CH3 |
Butane |
7.851 |
8.020 |
-0.168 |
CH3Cl |
Methyl chloride |
4.248 |
4.416 |
-0.167 |
CH3Cl |
Methyl chloride |
4.248 |
4.416 |
-0.167 |
CH3Cl |
Methyl chloride |
4.249 |
4.416 |
-0.167 |
O2 |
Oxygen diatomic |
1.405 |
1.562 |
-0.157 |
C4H10O |
Methyl propyl ether |
8.714 |
8.860 |
-0.146 |
CH3CH2OH |
Ethanol |
4.967 |
5.112 |
-0.145 |
C2H8N2 |
Ethylenediamine |
7.055 |
7.200 |
-0.145 |
CH2FCl |
fluorochloromethane |
4.365 |
4.509 |
-0.145 |
C5H10 |
2-Pentene, (E)- |
9.696 |
9.839 |
-0.143 |
CH3CH2OH |
Ethanol |
4.969 |
5.112 |
-0.143 |
H2O |
Water |
1.358 |
1.501 |
-0.143 |
H2O |
Water |
1.358 |
1.501 |
-0.143 |
C2N2 |
Cyanogen |
4.874 |
5.015 |
-0.140 |
C2N2 |
Cyanogen |
4.874 |
5.015 |
-0.140 |
CF3Cl |
Methane, chlorotrifluoro- |
4.513 |
4.650 |
-0.137 |
P4 |
Phosphorus tetramer |
13.452 |
13.589 |
-0.137 |
CF3Cl |
Methane, chlorotrifluoro- |
4.513 |
4.650 |
-0.137 |
CH3COOH |
Acetic acid |
5.014 |
5.149 |
-0.135 |
CH3CCH |
propyne |
5.415 |
5.550 |
-0.135 |
CH3CCH |
propyne |
5.415 |
5.550 |
-0.135 |
H2S |
Hydrogen sulfide |
3.496 |
3.631 |
-0.134 |
H2S |
Hydrogen sulfide |
3.496 |
3.631 |
-0.134 |
O |
Oxygen atom |
0.668 |
0.802 |
-0.134 |
O |
Oxygen atom |
0.668 |
0.802 |
-0.134 |
CH3OCH3 |
Dimethyl ether |
5.027 |
5.160 |
-0.133 |
H2S |
Hydrogen sulfide |
3.498 |
3.631 |
-0.132 |
CH3OCH3 |
Dimethyl ether |
5.028 |
5.160 |
-0.132 |
CH3CH2SH |
ethanethiol |
7.252 |
7.380 |
-0.128 |
CH3CH2SH |
ethanethiol |
7.252 |
7.380 |
-0.128 |
CH3CH2SH |
ethanethiol |
7.252 |
7.380 |
-0.128 |
C5H5N |
Pyridine |
9.367 |
9.493 |
-0.127 |
CHOCH2CH2CH3 |
Butanal |
8.054 |
8.180 |
-0.126 |
CH3CH2CHO |
Propanal |
6.224 |
6.350 |
-0.125 |
CH3CH2CHO |
Propanal |
6.225 |
6.350 |
-0.125 |
CHF3 |
Methane, trifluoro- |
2.676 |
2.801 |
-0.124 |
CHF3 |
Methane, trifluoro- |
2.677 |
2.801 |
-0.124 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.999 |
10.120 |
-0.121 |
SeF6 |
Selenium hexafluoride |
5.201 |
5.320 |
-0.119 |
HCl |
Hydrogen chloride |
2.395 |
2.515 |
-0.119 |
HCl |
Hydrogen chloride |
2.395 |
2.515 |
-0.119 |
CF3Br |
Bromotrifluoromethane |
5.531 |
5.650 |
-0.119 |
CF3Br |
Bromotrifluoromethane |
5.531 |
5.650 |
-0.119 |
HCl |
Hydrogen chloride |
2.396 |
2.515 |
-0.118 |
C2H6O2 |
1,2-Ethanediol |
5.593 |
5.710 |
-0.117 |
F |
Fluorine atom |
0.440 |
0.557 |
-0.117 |
F |
Fluorine atom |
0.440 |
0.557 |
-0.117 |
HCN |
Hydrogen cyanide |
2.477 |
2.593 |
-0.116 |
HCN |
Hydrogen cyanide |
2.477 |
2.593 |
-0.116 |
HCN |
Hydrogen cyanide |
2.477 |
2.593 |
-0.116 |
SO2 |
Sulfur dioxide |
3.772 |
3.882 |
-0.110 |
SO2 |
Sulfur dioxide |
3.772 |
3.882 |
-0.110 |
O2 |
Oxygen diatomic |
1.452 |
1.562 |
-0.110 |
O2 |
Oxygen diatomic |
1.453 |
1.562 |
-0.109 |
O2 |
Oxygen diatomic |
1.453 |
1.562 |
-0.109 |
CHCCH2CH3 |
1-Butyne |
7.305 |
7.410 |
-0.105 |
BF3 |
Borane, trifluoro- |
2.318 |
2.420 |
-0.102 |
C5H12 |
Pentane |
9.782 |
9.879 |
-0.098 |
CH3NO2 |
Methane, nitro- |
4.703 |
4.800 |
-0.097 |
CH3NO2 |
Methane, nitro- |
4.703 |
4.800 |
-0.096 |
C2H4 |
Ethylene |
4.095 |
4.188 |
-0.093 |
CH3CH2SH |
ethanethiol |
7.287 |
7.380 |
-0.093 |
C4H4O |
Furan |
7.138 |
7.230 |
-0.092 |
C2H4 |
Ethylene |
4.096 |
4.188 |
-0.092 |
C2H4 |
Ethylene |
4.096 |
4.188 |
-0.092 |
C4H4O |
Furan |
7.141 |
7.230 |
-0.089 |
N2H4 |
Hydrazine |
3.371 |
3.460 |
-0.089 |
N2H4 |
Hydrazine |
3.371 |
3.460 |
-0.089 |
C2H2 |
Acetylene |
3.398 |
3.487 |
-0.089 |
C2H2 |
Acetylene |
3.399 |
3.487 |
-0.088 |
C6H5CHO |
benzaldehyde |
12.715 |
12.800 |
-0.085 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.466 |
4.549 |
-0.083 |
C3H4N2 |
1H-Pyrazole |
7.147 |
7.230 |
-0.083 |
CH3CH2CH2CH3 |
Butane |
7.937 |
8.020 |
-0.082 |
CH3CH2CH2CH3 |
Butane |
7.938 |
8.020 |
-0.082 |
CF4 |
Carbon tetrafluoride |
2.744 |
2.824 |
-0.081 |
CH2ClCH2OH |
2-Chloroethanol |
6.800 |
6.880 |
-0.080 |
CH3CH(CH3)CH3 |
Isobutane |
7.930 |
8.009 |
-0.080 |
CH3CH(CH3)CH3 |
Isobutane |
7.930 |
8.009 |
-0.080 |
GeF4 |
Germanium tetrafluoride |
3.971 |
4.050 |
-0.079 |
C4H6O2 |
2,3-Butanedione |
8.122 |
8.201 |
-0.079 |
NO |
Nitric oxide |
1.620 |
1.698 |
-0.078 |
NO |
Nitric oxide |
1.620 |
1.698 |
-0.078 |
NO |
Nitric oxide |
1.620 |
1.698 |
-0.078 |
N |
Nitrogen atom |
1.025 |
1.100 |
-0.075 |
CH3OH |
Methyl alcohol |
3.135 |
3.210 |
-0.075 |
CH3OH |
Methyl alcohol |
3.135 |
3.210 |
-0.075 |
CH3OH |
Methyl alcohol |
3.135 |
3.210 |
-0.075 |
C5H12O |
Propane, 1-ethoxy- |
10.608 |
10.680 |
-0.072 |
HCOOH |
Formic acid |
3.248 |
3.319 |
-0.071 |
HCOOH |
Formic acid |
3.248 |
3.319 |
-0.071 |
C6H5OCH3 |
Anisole |
13.028 |
13.100 |
-0.071 |
HCOOH |
Formic acid |
3.249 |
3.319 |
-0.070 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.081 |
8.150 |
-0.069 |
C2H5Br |
Ethyl bromide |
7.212 |
7.280 |
-0.068 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.092 |
8.161 |
-0.068 |
C5H11N |
Piperidine |
10.253 |
10.320 |
-0.067 |
HF |
Hydrogen fluoride |
0.739 |
0.800 |
-0.061 |
HF |
Hydrogen fluoride |
0.739 |
0.800 |
-0.061 |
CO2 |
Carbon dioxide |
2.447 |
2.507 |
-0.060 |
CO2 |
Carbon dioxide |
2.447 |
2.507 |
-0.060 |
CO2 |
Carbon dioxide |
2.447 |
2.507 |
-0.060 |
C2H5CN |
ethyl cyanide |
6.182 |
6.240 |
-0.058 |
F2 |
Fluorine diatomic |
1.103 |
1.160 |
-0.057 |
F2 |
Fluorine diatomic |
1.103 |
1.160 |
-0.057 |
CO |
Carbon monoxide |
1.896 |
1.953 |
-0.057 |
CO |
Carbon monoxide |
1.896 |
1.953 |
-0.057 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.993 |
8.049 |
-0.056 |
C3H8O2 |
Methane, dimethoxy- |
7.649 |
7.700 |
-0.051 |
C5H11N |
Piperidine |
10.271 |
10.320 |
-0.049 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.833 |
9.879 |
-0.047 |
B2H6 |
Diborane |
5.070 |
5.115 |
-0.045 |
NH3 |
Ammonia |
2.059 |
2.103 |
-0.044 |
NH3 |
Ammonia |
2.059 |
2.103 |
-0.044 |
NH3 |
Ammonia |
2.059 |
2.103 |
-0.044 |
CF3CHF2 |
pentafluoroethane |
4.581 |
4.623 |
-0.042 |
BBr3 |
Boron tribromide |
11.309 |
11.351 |
-0.042 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.961 |
8.000 |
-0.039 |
CH3F |
Methyl fluoride |
2.502 |
2.540 |
-0.038 |
C6H5F |
Fluorobenzene |
10.162 |
10.200 |
-0.038 |
CH3F |
Methyl fluoride |
2.503 |
2.540 |
-0.037 |
CH3F |
Methyl fluoride |
2.503 |
2.540 |
-0.037 |
C |
Carbon atom |
1.723 |
1.760 |
-0.037 |
C |
Carbon atom |
1.723 |
1.760 |
-0.037 |
CH3OCHO |
methyl formate |
5.016 |
5.050 |
-0.034 |
N |
Nitrogen atom |
1.069 |
1.100 |
-0.031 |
GeF4 |
Germanium tetrafluoride |
4.021 |
4.050 |
-0.029 |
C3H7NO |
dimethylformamide |
7.781 |
7.809 |
-0.028 |
C3H7NO |
dimethylformamide |
7.781 |
7.809 |
-0.028 |
CHONH2 |
formamide |
4.054 |
4.080 |
-0.026 |
CHONH2 |
formamide |
4.054 |
4.080 |
-0.025 |
CHONH2 |
formamide |
4.054 |
4.080 |
-0.025 |
H2+ |
Hydrogen cation |
0.445 |
0.469 |
-0.024 |
C10H16 |
adamantane |
15.909 |
15.930 |
-0.021 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.380 |
4.400 |
-0.020 |
CFCl3 |
Trichloromonofluoromethane |
8.232 |
8.249 |
-0.017 |
C6H5CHO |
benzaldehyde |
12.784 |
12.800 |
-0.017 |
CH3COCH3 |
Acetone |
6.253 |
6.270 |
-0.016 |
C4H10O |
2-Butanol, (.+/-.)- |
8.553 |
8.570 |
-0.016 |
CH3COCH3 |
Acetone |
6.255 |
6.270 |
-0.015 |
C5H10O |
2-Pentanone |
9.917 |
9.930 |
-0.013 |
CH2CHCHO |
Acrolein |
6.371 |
6.379 |
-0.008 |
CF2Cl2 |
difluorodichloromethane |
6.364 |
6.370 |
-0.007 |
CH2CHCHO |
Acrolein |
6.374 |
6.379 |
-0.006 |
CF2Cl2 |
difluorodichloromethane |
6.365 |
6.370 |
-0.005 |
C3H7ONO |
Propyl nitrite |
8.498 |
8.500 |
-0.002 |
SO3 |
Sulfur trioxide |
4.296 |
4.297 |
-0.001 |
SO3 |
Sulfur trioxide |
4.297 |
4.297 |
-0.001 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.880 |
7.880 |
-0.000 |
HCOOH |
Formic acid |
3.321 |
3.319 |
0.002 |
HCOOC2H5 |
Ethyl formate |
6.882 |
6.880 |
0.002 |
C4H8O2 |
1,4-Dioxane |
8.435 |
8.430 |
0.005 |
Si2H6 |
disilane |
9.415 |
9.410 |
0.006 |
Si2H6 |
disilane |
9.415 |
9.410 |
0.006 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.979 |
7.969 |
0.010 |
N2 |
Nitrogen diatomic |
1.724 |
1.710 |
0.014 |
N2 |
Nitrogen diatomic |
1.724 |
1.710 |
0.014 |
N2 |
Nitrogen diatomic |
1.724 |
1.710 |
0.014 |
N2 |
Nitrogen diatomic |
1.724 |
1.710 |
0.014 |
C6H12 |
hex-1-ene |
11.664 |
11.650 |
0.014 |
HD |
Deuterium hydride |
0.806 |
0.791 |
0.015 |
CH3COOCH3 |
methyl acetate |
6.826 |
6.811 |
0.016 |
H |
Hydrogen atom |
0.686 |
0.667 |
0.019 |
H |
Hydrogen atom |
0.686 |
0.667 |
0.019 |
C6H14 |
Hexane |
11.650 |
11.630 |
0.020 |
H2 |
Hydrogen diatomic |
0.809 |
0.787 |
0.022 |
H2 |
Hydrogen diatomic |
0.809 |
0.787 |
0.022 |
C2F6 |
hexafluoroethane |
4.690 |
4.668 |
0.022 |
D2 |
Deuterium diatomic |
0.806 |
0.783 |
0.023 |
CH2CHCH3 |
Propene |
6.015 |
5.990 |
0.025 |
CHOCHCHCH3 |
2-Butenal |
8.526 |
8.500 |
0.026 |
SiH4 |
Silane |
4.804 |
4.777 |
0.027 |
SiH4 |
Silane |
4.804 |
4.777 |
0.027 |
SiH4 |
Silane |
4.805 |
4.777 |
0.027 |
CH2CHCH3 |
Propene |
6.018 |
5.990 |
0.028 |
CHCl3 |
Chloroform |
8.159 |
8.129 |
0.030 |
CHCl3 |
Chloroform |
8.160 |
8.129 |
0.030 |
CHF2Cl |
difluorochloromethane |
4.470 |
4.440 |
0.031 |
C4H10O |
1-Butanol |
8.602 |
8.570 |
0.033 |
CH3CCCH3 |
2-Butyne |
7.519 |
7.480 |
0.039 |
C4H10O |
Ethoxy ethane |
8.771 |
8.730 |
0.041 |
F2SO |
Thionyl Fluoride |
3.970 |
3.927 |
0.043 |
C2H6 |
Ethane |
4.270 |
4.226 |
0.044 |
C4H10O |
Ethoxy ethane |
8.774 |
8.730 |
0.044 |
SiCl4 |
Silane, tetrachloro- |
11.327 |
11.269 |
0.057 |
C2H6 |
Ethane |
4.284 |
4.226 |
0.058 |
C2H6 |
Ethane |
4.285 |
4.226 |
0.059 |
C2H6 |
Ethane |
4.285 |
4.226 |
0.059 |
CH4 |
Methane |
2.508 |
2.448 |
0.060 |
CH4 |
Methane |
2.509 |
2.448 |
0.061 |
CH4 |
Methane |
2.509 |
2.448 |
0.061 |
C4H5N |
Pyrrole |
8.007 |
7.940 |
0.067 |
C4H5N |
Pyrrole |
8.007 |
7.940 |
0.067 |
C3H7OH |
1-Propanol |
6.739 |
6.670 |
0.069 |
CH3NH2 |
methyl amine |
3.824 |
3.754 |
0.071 |
CH3NH2 |
methyl amine |
3.825 |
3.754 |
0.071 |
CH3NH2 |
methyl amine |
3.825 |
3.754 |
0.071 |
CH2CHCH2CH3 |
1-Butene |
7.902 |
7.830 |
0.072 |
SiF4 |
Silicon tetrafluoride |
3.393 |
3.319 |
0.073 |
C3H4N2 |
1H-Imidazole |
7.167 |
7.090 |
0.077 |
C3H4N2 |
1H-Imidazole |
7.167 |
7.090 |
0.077 |
C6H5OH |
phenol |
10.987 |
10.909 |
0.078 |
C4H8O2 |
Ethyl acetate |
8.698 |
8.620 |
0.078 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.909 |
7.830 |
0.079 |
CH3CN |
Acetonitrile |
4.362 |
4.280 |
0.082 |
SF6 |
Sulfur Hexafluoride |
4.572 |
4.490 |
0.082 |
SF6 |
Sulfur Hexafluoride |
4.572 |
4.490 |
0.082 |
CCl4 |
Carbon tetrachloride |
10.085 |
10.002 |
0.083 |
CH3CN |
Acetonitrile |
4.362 |
4.280 |
0.083 |
P |
Phosphorus atom |
3.719 |
3.630 |
0.089 |
FCN |
Cyanogen fluoride |
2.640 |
2.550 |
0.090 |
CCl4 |
Carbon tetrachloride |
10.093 |
10.002 |
0.091 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.972 |
7.880 |
0.091 |
C3H8O3 |
1,2,3-Propanetriol |
7.955 |
7.860 |
0.095 |
C10H22 |
Decane |
19.208 |
19.100 |
0.109 |
CH2CHCH2CH3 |
1-Butene |
7.943 |
7.830 |
0.113 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.790 |
6.670 |
0.120 |
CH3CONH2 |
Acetamide |
5.801 |
5.670 |
0.132 |
C3H6O3 |
1,3,5-Trioxane |
7.160 |
7.020 |
0.140 |
C3H6O3 |
1,3,5-Trioxane |
7.160 |
7.020 |
0.140 |
B |
Boron atom |
3.170 |
3.030 |
0.140 |
B |
Boron atom |
3.170 |
3.030 |
0.140 |
C2H5F |
fluoroethane |
4.308 |
4.164 |
0.144 |
C3F8 |
perfluoropropane |
6.676 |
6.525 |
0.152 |
C7H16 |
heptane |
13.523 |
13.371 |
0.153 |
CH3SH |
Methanethiol |
5.361 |
5.186 |
0.174 |
CH3SH |
Methanethiol |
5.361 |
5.186 |
0.174 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.176 |
8.000 |
0.175 |
CH3SH |
Methanethiol |
5.362 |
5.186 |
0.176 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.768 |
9.591 |
0.178 |
C3H8 |
Propane |
6.104 |
5.921 |
0.182 |
C3H8 |
Propane |
6.105 |
5.921 |
0.184 |
C3H8 |
Propane |
6.105 |
5.921 |
0.184 |
C6H10 |
1-Hexyne |
11.090 |
10.900 |
0.190 |
C6H4O2 |
parabenzoquinone |
11.431 |
11.229 |
0.201 |
C6H6 |
Benzene |
10.172 |
9.959 |
0.213 |
C6H6 |
Benzene |
10.174 |
9.959 |
0.215 |
C4H5N |
(E)-2-Butenenitrile |
8.415 |
8.201 |
0.215 |
CH3CHO |
Acetaldehyde |
4.494 |
4.278 |
0.216 |
CH3CHO |
Acetaldehyde |
4.495 |
4.278 |
0.217 |
CHClCCl2 |
Trichloroethylene |
9.969 |
9.751 |
0.219 |
PH3 |
Phosphine |
4.498 |
4.237 |
0.262 |
PH3 |
Phosphine |
4.498 |
4.237 |
0.262 |
PH3 |
Phosphine |
4.503 |
4.237 |
0.267 |
C8H18 |
Octane |
15.506 |
15.239 |
0.267 |
PF5 |
Phosphorus pentafluoride |
3.919 |
3.650 |
0.270 |
CH3NHCH3 |
Dimethylamine |
5.718 |
5.447 |
0.271 |
PF5 |
Phosphorus pentafluoride |
3.921 |
3.650 |
0.271 |
C10H8 |
naphthalene |
17.739 |
17.400 |
0.339 |
C10H8 |
naphthalene |
17.739 |
17.400 |
0.339 |
C6H5CHCH2 |
Styrene |
14.749 |
14.409 |
0.339 |
CH2CCH2 |
allene |
6.033 |
5.690 |
0.343 |
CH2CCH2 |
allene |
6.036 |
5.690 |
0.346 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.249 |
17.886 |
0.363 |
C6H5NH2 |
aniline |
11.952 |
11.581 |
0.372 |
C4H4S |
Thiophene |
9.384 |
9.010 |
0.374 |
C6H5CH3 |
toluene |
12.254 |
11.861 |
0.394 |
CO |
Carbon monoxide |
2.380 |
1.953 |
0.427 |
C6H5Cl |
chlorobenzene |
12.300 |
11.861 |
0.439 |
C3F6 |
hexafluoropropene |
6.301 |
5.838 |
0.463 |
GeH4 |
Germane |
5.252 |
4.770 |
0.482 |
GeH4 |
Germane |
5.252 |
4.770 |
0.482 |
C4H2 |
Diacetylene |
7.300 |
6.811 |
0.490 |
C4H2 |
Diacetylene |
7.300 |
6.811 |
0.490 |
C3H2N2 |
Malononitrile |
6.313 |
5.790 |
0.524 |
Be |
Beryllium atom |
6.137 |
5.600 |
0.537 |
Be |
Beryllium atom |
6.137 |
5.600 |
0.537 |
C6H5NO2 |
Nitrobenzene |
12.809 |
12.259 |
0.550 |
N(CH3)3 |
Trimethylamine |
7.676 |
7.076 |
0.601 |
C2H5SC2H5 |
Diethyl sulfide |
11.150 |
10.549 |
0.601 |
C5H8 |
Spiropentane |
8.676 |
8.049 |
0.626 |
C3H5Cl |
1-Propene, 3-chloro- |
8.034 |
7.400 |
0.633 |
N2 |
Nitrogen diatomic |
2.441 |
1.710 |
0.731 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.523 |
13.729 |
0.794 |
C5H12 |
Butane, 2-methyl- |
9.698 |
8.770 |
0.929 |
C6F6 |
hexafluorobenzene |
10.521 |
9.580 |
0.940 |
B3N3H6 |
borazine |
9.302 |
8.000 |
1.301 |
C10H8 |
Azulene |
19.320 |
15.520 |
3.800 |
MgO |
magnesium oxide |
8.177 |
1.750 |
6.427 |