species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.647 |
|
|
NaLi |
lithium sodium |
32.918 |
39.999 |
-7.081 |
NaLi |
lithium sodium |
32.918 |
39.999 |
-7.081 |
SiH3Cl |
chlorosilane |
5.292 |
9.113 |
-3.821 |
SiH3Cl |
chlorosilane |
5.293 |
9.113 |
-3.821 |
ClF3 |
Chlorine trifluoride |
4.146 |
7.483 |
-3.338 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.418 |
12.499 |
-3.082 |
ClF3 |
Chlorine trifluoride |
4.687 |
7.483 |
-2.797 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.417 |
10.000 |
-2.583 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.472 |
10.000 |
-2.528 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.364 |
11.301 |
-1.936 |
CSe2 |
Carbon diselenide |
9.399 |
11.269 |
-1.871 |
CS2 |
Carbon disulfide |
7.010 |
8.749 |
-1.739 |
CS2 |
Carbon disulfide |
7.011 |
8.749 |
-1.738 |
BeH2 |
beryllium dihydride |
2.649 |
4.340 |
-1.691 |
BeH2 |
beryllium dihydride |
2.649 |
4.340 |
-1.691 |
BCl3 |
Borane, trichloro- |
7.190 |
8.700 |
-1.510 |
BCl3 |
Borane, trichloro- |
7.192 |
8.700 |
-1.507 |
PCl3 |
Phosphorus trichloride |
9.203 |
10.634 |
-1.431 |
C5H12O |
1-Pentanol |
10.163 |
11.581 |
-1.417 |
P |
Phosphorus atom |
2.223 |
3.630 |
-1.407 |
HCCCl |
Chloroacetylene |
4.667 |
6.070 |
-1.403 |
Cl2 |
Chlorine diatomic |
3.218 |
4.610 |
-1.392 |
Cl2 |
Chlorine diatomic |
3.218 |
4.610 |
-1.392 |
C6H5Br |
bromobenzene |
13.315 |
14.700 |
-1.385 |
AsCl3 |
Arsenous trichloride |
10.088 |
11.370 |
-1.282 |
CH2Cl2 |
Methylene chloride |
5.385 |
6.659 |
-1.275 |
CH2Cl2 |
Methylene chloride |
5.385 |
6.659 |
-1.275 |
PBr3 |
Phosphorus tribromide |
13.141 |
14.380 |
-1.239 |
H2Se |
Hydrogen selenide |
3.602 |
4.770 |
-1.168 |
H2Se |
Hydrogen selenide |
3.602 |
4.770 |
-1.168 |
AsH3 |
Arsine |
4.321 |
5.468 |
-1.147 |
AsH3 |
Arsine |
4.322 |
5.468 |
-1.146 |
CH2CHCHCH2 |
1,3-Butadiene |
7.756 |
8.881 |
-1.125 |
SiCl4 |
Silane, tetrachloro- |
10.176 |
11.269 |
-1.093 |
Cl2CS |
Thiophosgene |
8.503 |
9.573 |
-1.070 |
GeCl4 |
Germanium Tetrachloride |
11.424 |
12.490 |
-1.066 |
CH3CH2Cl |
Ethyl chloride |
5.575 |
6.590 |
-1.015 |
Br2 |
Bromine diatomic |
5.420 |
6.431 |
-1.011 |
Br2 |
Bromine diatomic |
5.420 |
6.431 |
-1.011 |
CHBr3 |
bromoform |
10.831 |
11.840 |
-1.009 |
CH2Br2 |
dibromomethane |
7.679 |
8.680 |
-1.001 |
CH2Br2 |
dibromomethane |
7.679 |
8.680 |
-1.001 |
HBr |
hydrogen bromide |
2.619 |
3.616 |
-0.997 |
HBr |
hydrogen bromide |
2.619 |
3.616 |
-0.997 |
CH3Br |
methyl bromide |
4.623 |
5.610 |
-0.987 |
CH3Br |
methyl bromide |
4.623 |
5.610 |
-0.987 |
C2H3Br |
vinyl bromide |
6.627 |
7.590 |
-0.963 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.312 |
10.260 |
-0.948 |
H2S |
Hydrogen sulfide |
2.685 |
3.631 |
-0.946 |
H2S |
Hydrogen sulfide |
2.685 |
3.631 |
-0.946 |
H2S |
Hydrogen sulfide |
2.686 |
3.631 |
-0.945 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.957 |
17.886 |
-0.929 |
C2H3Cl |
Ethene, chloro- |
5.482 |
6.410 |
-0.929 |
Si2H6 |
disilane |
8.486 |
9.410 |
-0.924 |
Si2H6 |
disilane |
8.486 |
9.410 |
-0.924 |
C2H4S |
Thiirane |
5.999 |
6.910 |
-0.911 |
C2H4S |
Thiirane |
5.999 |
6.910 |
-0.911 |
SiH4 |
Silane |
3.872 |
4.777 |
-0.905 |
SiH4 |
Silane |
3.873 |
4.777 |
-0.904 |
HCl |
Hydrogen chloride |
1.614 |
2.515 |
-0.901 |
HCl |
Hydrogen chloride |
1.614 |
2.515 |
-0.901 |
HCl |
Hydrogen chloride |
1.614 |
2.515 |
-0.900 |
SiH4 |
Silane |
3.879 |
4.777 |
-0.899 |
CH3Cl |
Methyl chloride |
3.517 |
4.416 |
-0.899 |
CH3Cl |
Methyl chloride |
3.517 |
4.416 |
-0.899 |
CH3Cl |
Methyl chloride |
3.517 |
4.416 |
-0.899 |
BrCN |
Cyanogen bromide |
4.952 |
5.824 |
-0.872 |
BrCN |
Cyanogen bromide |
4.952 |
5.824 |
-0.872 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.160 |
8.030 |
-0.870 |
CHFCl2 |
fluorodichloromethane |
5.746 |
6.611 |
-0.864 |
CH3SCH3 |
Dimethyl sulfide |
6.704 |
7.550 |
-0.846 |
CH3SCH3 |
Dimethyl sulfide |
6.705 |
7.550 |
-0.845 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.678 |
6.499 |
-0.821 |
CCl2O |
Phosgene |
5.994 |
6.790 |
-0.796 |
OCS |
Carbonyl sulfide |
4.311 |
5.090 |
-0.779 |
OCS |
Carbonyl sulfide |
4.312 |
5.090 |
-0.779 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.374 |
8.150 |
-0.776 |
CH3CHBrCH3 |
i-propyl bromide |
8.831 |
9.600 |
-0.769 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.732 |
6.499 |
-0.767 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.239 |
8.000 |
-0.762 |
As4 |
Arsenic tetramer |
16.539 |
17.293 |
-0.754 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.867 |
15.610 |
-0.743 |
C5H11Cl |
Pentane, 1-chloro- |
11.282 |
12.000 |
-0.718 |
CH3CH2SH |
ethanethiol |
6.665 |
7.380 |
-0.714 |
CH3CH2SH |
ethanethiol |
6.665 |
7.380 |
-0.714 |
CHCl3 |
Chloroform |
7.417 |
8.129 |
-0.712 |
CHCl3 |
Chloroform |
7.417 |
8.129 |
-0.712 |
PH3 |
Phosphine |
3.553 |
4.237 |
-0.684 |
PH3 |
Phosphine |
3.553 |
4.237 |
-0.684 |
PH3 |
Phosphine |
3.554 |
4.237 |
-0.682 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.499 |
8.161 |
-0.661 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.471 |
10.120 |
-0.648 |
CH2FCl |
fluorochloromethane |
3.866 |
4.509 |
-0.643 |
CH2ClCH2OH |
2-Chloroethanol |
6.254 |
6.880 |
-0.627 |
P4 |
Phosphorus tetramer |
12.966 |
13.589 |
-0.623 |
CCl4 |
Carbon tetrachloride |
9.384 |
10.002 |
-0.618 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.783 |
8.401 |
-0.618 |
CCl4 |
Carbon tetrachloride |
9.386 |
10.002 |
-0.616 |
CFCl3 |
Trichloromonofluoromethane |
7.637 |
8.249 |
-0.613 |
CH2CHCHCH2 |
1,3-Butadiene |
8.275 |
8.881 |
-0.606 |
CHClCCl2 |
Trichloroethylene |
9.158 |
9.751 |
-0.593 |
C6H12 |
Cyclohexane |
10.410 |
11.000 |
-0.590 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.240 |
7.830 |
-0.590 |
C5H12 |
Propane, 2,2-dimethyl- |
9.651 |
10.240 |
-0.589 |
CH3CCH |
propyne |
4.964 |
5.550 |
-0.586 |
CH3CCH |
propyne |
4.964 |
5.550 |
-0.586 |
CH3CH2SH |
ethanethiol |
6.800 |
7.380 |
-0.580 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.437 |
8.000 |
-0.563 |
C2H2 |
Acetylene |
2.927 |
3.487 |
-0.560 |
C2H2 |
Acetylene |
2.927 |
3.487 |
-0.560 |
PF3 |
Phosphorus trifluoride |
3.857 |
4.414 |
-0.558 |
CH3CH2CH2CN |
Butanenitrile |
7.853 |
8.400 |
-0.547 |
BBr3 |
Boron tribromide |
10.808 |
11.351 |
-0.543 |
CCl3CHO |
trichloroacetaldehyde |
9.977 |
10.500 |
-0.523 |
O3 |
Ozone |
2.569 |
3.079 |
-0.511 |
O3 |
Ozone |
2.569 |
3.079 |
-0.511 |
CH3SH |
Methanethiol |
4.678 |
5.186 |
-0.508 |
CH3SH |
Methanethiol |
4.679 |
5.186 |
-0.508 |
CH3SH |
Methanethiol |
4.679 |
5.186 |
-0.508 |
C2H5Br |
Ethyl bromide |
6.776 |
7.280 |
-0.504 |
C2H5Br |
Ethyl bromide |
6.776 |
7.280 |
-0.504 |
CH2CO |
Ketene |
3.912 |
4.400 |
-0.488 |
CH2CO |
Ketene |
3.912 |
4.400 |
-0.487 |
CHCCH2CH3 |
1-Butyne |
6.952 |
7.410 |
-0.458 |
CF2Cl2 |
difluorodichloromethane |
5.915 |
6.370 |
-0.456 |
CF2Cl2 |
difluorodichloromethane |
5.916 |
6.370 |
-0.455 |
C2H4 |
Ethylene |
3.736 |
4.188 |
-0.452 |
C2H4 |
Ethylene |
3.737 |
4.188 |
-0.451 |
C2H4 |
Ethylene |
3.737 |
4.188 |
-0.451 |
C3H6 |
Cyclopropane |
5.191 |
5.640 |
-0.449 |
C3H6 |
Cyclopropane |
5.191 |
5.640 |
-0.449 |
C6H12 |
Cyclohexane |
10.554 |
11.000 |
-0.445 |
CH3CH2CH2CH3 |
Butane |
7.578 |
8.020 |
-0.442 |
CH3CH2OH |
Ethanol |
4.671 |
5.112 |
-0.442 |
CH3CH2OH |
Ethanol |
4.671 |
5.112 |
-0.441 |
CH3OCH3 |
Dimethyl ether |
4.723 |
5.160 |
-0.437 |
CH3OCH3 |
Dimethyl ether |
4.725 |
5.160 |
-0.435 |
C4H10O |
Methyl propyl ether |
8.425 |
8.860 |
-0.435 |
C5H10 |
Cyclopentane |
8.736 |
9.170 |
-0.434 |
C5H10 |
Cyclopentane |
8.736 |
9.170 |
-0.434 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.340 |
7.769 |
-0.429 |
N2H4 |
Hydrazine |
3.035 |
3.460 |
-0.425 |
N2H4 |
Hydrazine |
3.035 |
3.460 |
-0.425 |
C2H4O |
Ethylene oxide |
4.006 |
4.431 |
-0.424 |
NH2CH2CH2CH3 |
1-Propanamine |
7.277 |
7.700 |
-0.423 |
C3H8O2 |
Methane, dimethoxy- |
7.277 |
7.700 |
-0.423 |
C2H4O |
Ethylene oxide |
4.009 |
4.431 |
-0.421 |
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 |
NH3 |
Ammonia |
1.695 |
2.103 |
-0.408 |
NH3 |
Ammonia |
1.695 |
2.103 |
-0.408 |
NH3 |
Ammonia |
1.695 |
2.103 |
-0.408 |
H2O |
Water |
1.095 |
1.501 |
-0.406 |
H2O |
Water |
1.095 |
1.501 |
-0.406 |
C2H6O2 |
1,2-Ethanediol |
5.304 |
5.710 |
-0.406 |
D2 |
Deuterium diatomic |
0.379 |
0.783 |
-0.404 |
B2H6 |
Diborane |
4.713 |
5.115 |
-0.402 |
B2H6 |
Diborane |
4.714 |
5.115 |
-0.402 |
B2H6 |
Diborane |
4.714 |
5.115 |
-0.402 |
C5H12 |
Pentane |
9.478 |
9.879 |
-0.402 |
H2CO |
Formaldehyde |
2.370 |
2.770 |
-0.399 |
H2CO |
Formaldehyde |
2.371 |
2.770 |
-0.399 |
H2CO |
Formaldehyde |
2.371 |
2.770 |
-0.399 |
CH3CH2CH2CH3 |
Butane |
7.623 |
8.020 |
-0.397 |
CH3CH2CH2CH3 |
Butane |
7.623 |
8.020 |
-0.397 |
C2H6 |
Ethane |
3.830 |
4.226 |
-0.396 |
CH3OH |
Methyl alcohol |
2.817 |
3.210 |
-0.392 |
CH3OH |
Methyl alcohol |
2.818 |
3.210 |
-0.392 |
CH3OH |
Methyl alcohol |
2.818 |
3.210 |
-0.391 |
CH3CH2NH2 |
Ethylamine |
5.481 |
5.870 |
-0.388 |
HCN |
Hydrogen cyanide |
2.210 |
2.593 |
-0.383 |
HCN |
Hydrogen cyanide |
2.210 |
2.593 |
-0.383 |
HCN |
Hydrogen cyanide |
2.210 |
2.593 |
-0.383 |
C9H20 |
Nonane |
16.997 |
17.370 |
-0.374 |
C5H10 |
2-Pentene, (E)- |
9.468 |
9.839 |
-0.371 |
CH3CCCH3 |
2-Butyne |
7.112 |
7.480 |
-0.368 |
CF3Cl |
Methane, chlorotrifluoro- |
4.284 |
4.650 |
-0.366 |
CF3Cl |
Methane, chlorotrifluoro- |
4.286 |
4.650 |
-0.364 |
C2N2 |
Cyanogen |
4.654 |
5.015 |
-0.360 |
C2N2 |
Cyanogen |
4.654 |
5.015 |
-0.360 |
CH4 |
Methane |
2.088 |
2.448 |
-0.360 |
CH4 |
Methane |
2.088 |
2.448 |
-0.360 |
CH4 |
Methane |
2.088 |
2.448 |
-0.360 |
C5H12O |
Propane, 1-ethoxy- |
10.329 |
10.680 |
-0.351 |
N2O |
Nitrous oxide |
2.651 |
2.998 |
-0.346 |
N2O |
Nitrous oxide |
2.651 |
2.998 |
-0.346 |
N2O |
Nitrous oxide |
2.652 |
2.998 |
-0.346 |
CH3CH2CH2Br |
n-propyl bromide |
8.729 |
9.070 |
-0.341 |
NO2 |
Nitrogen dioxide |
2.581 |
2.910 |
-0.329 |
NO2 |
Nitrogen dioxide |
2.581 |
2.910 |
-0.329 |
NO2 |
Nitrogen dioxide |
2.581 |
2.910 |
-0.329 |
C2H6 |
Ethane |
3.898 |
4.226 |
-0.328 |
C2H6 |
Ethane |
3.898 |
4.226 |
-0.328 |
C2H6 |
Ethane |
3.898 |
4.226 |
-0.328 |
C2H6O2S |
Dimethyl sulfone |
8.088 |
8.401 |
-0.312 |
C2H6O2S |
Dimethyl sulfone |
8.088 |
8.401 |
-0.312 |
CF3Br |
Bromotrifluoromethane |
5.341 |
5.650 |
-0.310 |
CF3Br |
Bromotrifluoromethane |
5.341 |
5.650 |
-0.310 |
CH2F2 |
Methane, difluoro- |
2.457 |
2.761 |
-0.304 |
CH2F2 |
Methane, difluoro- |
2.458 |
2.761 |
-0.302 |
CH3CH(CH3)CH3 |
Isobutane |
7.711 |
8.009 |
-0.298 |
CH3CH(CH3)CH3 |
Isobutane |
7.711 |
8.009 |
-0.298 |
CH3NH2 |
methyl amine |
3.460 |
3.754 |
-0.293 |
CH3NH2 |
methyl amine |
3.460 |
3.754 |
-0.293 |
CH3NH2 |
methyl amine |
3.460 |
3.754 |
-0.293 |
CH2CHCHO |
Acrolein |
6.087 |
6.379 |
-0.293 |
CH3F |
Methyl fluoride |
2.248 |
2.540 |
-0.292 |
CH3F |
Methyl fluoride |
2.248 |
2.540 |
-0.292 |
CH3F |
Methyl fluoride |
2.249 |
2.540 |
-0.291 |
CHF2Cl |
difluorochloromethane |
4.149 |
4.440 |
-0.290 |
C5H10O |
3-Pentanone |
9.647 |
9.930 |
-0.283 |
C5H10O |
3-Pentanone |
9.647 |
9.930 |
-0.283 |
C6H14 |
Hexane |
11.348 |
11.630 |
-0.282 |
C2H5CN |
ethyl cyanide |
5.960 |
6.240 |
-0.280 |
C2H8N2 |
Ethylenediamine |
6.921 |
7.200 |
-0.279 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.608 |
9.879 |
-0.272 |
CH3COCH2CH3 |
2-Butanone |
7.925 |
8.190 |
-0.266 |
C4H10O |
1-Butanol |
8.307 |
8.570 |
-0.263 |
GeH4 |
Germane |
4.512 |
4.770 |
-0.258 |
GeH4 |
Germane |
4.515 |
4.770 |
-0.255 |
CH3CH2COOH |
Propanoic Acid |
6.711 |
6.960 |
-0.250 |
CH2CHCH3 |
Propene |
5.746 |
5.990 |
-0.244 |
CH2CHCH3 |
Propene |
5.748 |
5.990 |
-0.242 |
CHOCH2CH2CH3 |
Butanal |
7.939 |
8.180 |
-0.241 |
CH3CH2CHO |
Propanal |
6.110 |
6.350 |
-0.239 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.642 |
7.880 |
-0.238 |
CH3CH2CHO |
Propanal |
6.112 |
6.350 |
-0.238 |
C4H10O |
Ethoxy ethane |
8.499 |
8.730 |
-0.231 |
O2 |
Oxygen diatomic |
1.331 |
1.562 |
-0.231 |
O2 |
Oxygen diatomic |
1.331 |
1.562 |
-0.231 |
O2 |
Oxygen diatomic |
1.331 |
1.562 |
-0.231 |
C4H10O |
Ethoxy ethane |
8.500 |
8.730 |
-0.230 |
C5H8O |
Cyclopentanone |
9.027 |
9.250 |
-0.223 |
SO2 |
Sulfur dioxide |
3.665 |
3.882 |
-0.217 |
SO2 |
Sulfur dioxide |
3.665 |
3.882 |
-0.217 |
C10H22 |
Decane |
18.889 |
19.100 |
-0.211 |
NO |
Nitric oxide |
1.489 |
1.698 |
-0.209 |
NO |
Nitric oxide |
1.489 |
1.698 |
-0.209 |
NO |
Nitric oxide |
1.489 |
1.698 |
-0.209 |
C3H7OH |
1-Propanol |
6.463 |
6.670 |
-0.206 |
C3H7NO |
dimethylformamide |
7.606 |
7.809 |
-0.203 |
C3H7NO |
dimethylformamide |
7.606 |
7.809 |
-0.203 |
CO2 |
Carbon dioxide |
2.311 |
2.507 |
-0.197 |
CO2 |
Carbon dioxide |
2.311 |
2.507 |
-0.197 |
CO2 |
Carbon dioxide |
2.311 |
2.507 |
-0.197 |
HF |
Hydrogen fluoride |
0.606 |
0.800 |
-0.194 |
HF |
Hydrogen fluoride |
0.606 |
0.800 |
-0.194 |
CH2CHCH2CH2CH3 |
1-pentene |
9.458 |
9.650 |
-0.192 |
CH3COOH |
Acetic acid |
4.960 |
5.149 |
-0.190 |
N2O4 |
Dinitrogen tetroxide |
6.306 |
6.495 |
-0.189 |
C5H5N |
Pyridine |
9.305 |
9.493 |
-0.188 |
N2O4 |
Dinitrogen tetroxide |
6.308 |
6.495 |
-0.187 |
C3H7OH |
1-Propanol |
6.483 |
6.670 |
-0.187 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.865 |
8.049 |
-0.184 |
C4H4O |
Furan |
7.048 |
7.230 |
-0.182 |
C4H4O |
Furan |
7.050 |
7.230 |
-0.180 |
CH3CN |
Acetonitrile |
4.101 |
4.280 |
-0.178 |
CH3CN |
Acetonitrile |
4.101 |
4.280 |
-0.178 |
C6H10O |
cyclohexanone |
10.898 |
11.061 |
-0.162 |
CH3NO2 |
Methane, nitro- |
4.640 |
4.800 |
-0.160 |
CH3NO2 |
Methane, nitro- |
4.640 |
4.800 |
-0.160 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.722 |
7.880 |
-0.158 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.156 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.156 |
C6H12 |
hex-1-ene |
11.495 |
11.650 |
-0.155 |
BF3 |
Borane, trifluoro- |
2.268 |
2.420 |
-0.152 |
C7H16 |
heptane |
13.222 |
13.371 |
-0.148 |
C4H10O |
2-Butanol, (.+/-.)- |
8.422 |
8.570 |
-0.148 |
C3H8 |
Propane |
5.776 |
5.921 |
-0.146 |
C3H8 |
Propane |
5.776 |
5.921 |
-0.146 |
C3H8 |
Propane |
5.776 |
5.921 |
-0.146 |
C6H10 |
1-Hexyne |
10.760 |
10.900 |
-0.141 |
CH3OCHO |
methyl formate |
4.916 |
5.050 |
-0.135 |
C3H4N2 |
1H-Pyrazole |
7.096 |
7.230 |
-0.134 |
C8H18 |
Octane |
15.106 |
15.239 |
-0.134 |
CH2CHCH2CH3 |
1-Butene |
7.700 |
7.830 |
-0.130 |
CH2CHCH2CH3 |
1-Butene |
7.700 |
7.830 |
-0.130 |
CHF3 |
Methane, trifluoro- |
2.675 |
2.801 |
-0.126 |
CHF3 |
Methane, trifluoro- |
2.675 |
2.801 |
-0.125 |
F2 |
Fluorine diatomic |
1.035 |
1.160 |
-0.125 |
F2 |
Fluorine diatomic |
1.035 |
1.160 |
-0.125 |
HCOOH |
Formic acid |
3.202 |
3.319 |
-0.117 |
HCOOH |
Formic acid |
3.203 |
3.319 |
-0.116 |
HCOOH |
Formic acid |
3.203 |
3.319 |
-0.116 |
CO |
Carbon monoxide |
1.837 |
1.953 |
-0.116 |
CO |
Carbon monoxide |
1.837 |
1.953 |
-0.116 |
CHONH2 |
formamide |
3.971 |
4.080 |
-0.108 |
CHONH2 |
formamide |
3.972 |
4.080 |
-0.108 |
CHONH2 |
formamide |
3.972 |
4.080 |
-0.107 |
N2 |
Nitrogen diatomic |
1.603 |
1.710 |
-0.107 |
N2 |
Nitrogen diatomic |
1.603 |
1.710 |
-0.107 |
N2 |
Nitrogen diatomic |
1.603 |
1.710 |
-0.107 |
N2 |
Nitrogen diatomic |
1.603 |
1.710 |
-0.107 |
C6H15N |
triethylamine |
13.273 |
13.380 |
-0.106 |
HCOOC2H5 |
Ethyl formate |
6.777 |
6.880 |
-0.103 |
CH3COOCH3 |
methyl acetate |
6.716 |
6.811 |
-0.095 |
C5H11N |
Piperidine |
10.225 |
10.320 |
-0.094 |
C2H5F |
fluoroethane |
4.073 |
4.164 |
-0.090 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.882 |
7.969 |
-0.087 |
CH2CHCHO |
Acrolein |
6.292 |
6.379 |
-0.087 |
CH2CHCHO |
Acrolein |
6.293 |
6.379 |
-0.086 |
C3H7OC3H7 |
di-n-propyl ether |
12.137 |
12.219 |
-0.082 |
CH2CCH2 |
allene |
5.609 |
5.690 |
-0.081 |
CH2CCH2 |
allene |
5.611 |
5.690 |
-0.079 |
CH3COCH3 |
Acetone |
6.197 |
6.270 |
-0.073 |
CH3COCH3 |
Acetone |
6.197 |
6.270 |
-0.073 |
C4H2 |
Diacetylene |
6.739 |
6.811 |
-0.071 |
C4H2 |
Diacetylene |
6.739 |
6.811 |
-0.071 |
C3H7OC3H7 |
di-n-propyl ether |
12.160 |
12.219 |
-0.060 |
FCN |
Cyanogen fluoride |
2.491 |
2.550 |
-0.059 |
CH2CHCH2CH2CH3 |
1-pentene |
9.598 |
9.650 |
-0.052 |
NF3 |
Nitrogen trifluoride |
2.762 |
2.810 |
-0.047 |
NF3 |
Nitrogen trifluoride |
2.763 |
2.810 |
-0.047 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.507 |
4.549 |
-0.043 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.629 |
6.670 |
-0.041 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.360 |
4.400 |
-0.040 |
C6H5OCH3 |
Anisole |
13.061 |
13.100 |
-0.039 |
C4H5N |
Pyrrole |
7.902 |
7.940 |
-0.038 |
C4H5N |
Pyrrole |
7.902 |
7.940 |
-0.038 |
C4H6O2 |
2,3-Butanedione |
8.163 |
8.201 |
-0.038 |
CH3NHCH3 |
Dimethylamine |
5.417 |
5.447 |
-0.030 |
SO3 |
Sulfur trioxide |
4.269 |
4.297 |
-0.029 |
SO3 |
Sulfur trioxide |
4.270 |
4.297 |
-0.027 |
CF4 |
Carbon tetrafluoride |
2.798 |
2.824 |
-0.026 |
HCOOH |
Formic acid |
3.299 |
3.319 |
-0.020 |
C4H8O2 |
Ethyl acetate |
8.601 |
8.620 |
-0.019 |
C5H11N |
Piperidine |
10.303 |
10.320 |
-0.017 |
C3H8O3 |
1,2,3-Propanetriol |
7.876 |
7.860 |
0.017 |
CHOCHCHCH3 |
2-Butenal |
8.531 |
8.500 |
0.031 |
SiF4 |
Silicon tetrafluoride |
3.356 |
3.319 |
0.037 |
C3H4N2 |
1H-Imidazole |
7.128 |
7.090 |
0.038 |
C3H4N2 |
1H-Imidazole |
7.128 |
7.090 |
0.038 |
CH3CONH2 |
Acetamide |
5.724 |
5.670 |
0.054 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.063 |
8.000 |
0.063 |
F2SO |
Thionyl Fluoride |
4.000 |
3.927 |
0.074 |
C2H5SC2H5 |
Diethyl sulfide |
10.634 |
10.549 |
0.085 |
CF3CHF2 |
pentafluoroethane |
4.708 |
4.623 |
0.085 |
C6H5OH |
phenol |
10.995 |
10.909 |
0.085 |
C6H5CHO |
benzaldehyde |
12.888 |
12.800 |
0.088 |
C6H5CHO |
benzaldehyde |
12.892 |
12.800 |
0.092 |
C4H8O2 |
1,4-Dioxane |
8.526 |
8.430 |
0.096 |
CH3CHO |
Acetaldehyde |
4.387 |
4.278 |
0.108 |
CH3CHO |
Acetaldehyde |
4.388 |
4.278 |
0.110 |
C6H6 |
Benzene |
10.076 |
9.959 |
0.116 |
C6H6 |
Benzene |
10.076 |
9.959 |
0.117 |
GeF4 |
Germanium tetrafluoride |
4.175 |
4.050 |
0.125 |
GeF4 |
Germanium tetrafluoride |
4.178 |
4.050 |
0.128 |
C3H7ONO |
Propyl nitrite |
8.639 |
8.500 |
0.139 |
C4H5N |
(E)-2-Butenenitrile |
8.353 |
8.201 |
0.152 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.760 |
9.591 |
0.169 |
C4H4S |
Thiophene |
9.198 |
9.010 |
0.189 |
C6H5Cl |
chlorobenzene |
12.059 |
11.861 |
0.198 |
C3H7ONO |
Propyl nitrite |
8.705 |
8.500 |
0.205 |
C2F6 |
hexafluoroethane |
4.884 |
4.668 |
0.216 |
C3H6O3 |
1,3,5-Trioxane |
7.256 |
7.020 |
0.236 |
C3H6O3 |
1,3,5-Trioxane |
7.256 |
7.020 |
0.236 |
C3H5Cl |
1-Propene, 3-chloro- |
7.637 |
7.400 |
0.237 |
SeF6 |
Selenium hexafluoride |
5.585 |
5.320 |
0.265 |
SF6 |
Sulfur Hexafluoride |
4.759 |
4.490 |
0.269 |
SF6 |
Sulfur Hexafluoride |
4.759 |
4.490 |
0.269 |
C6H5CH3 |
toluene |
12.140 |
11.861 |
0.279 |
CO |
Carbon monoxide |
2.252 |
1.953 |
0.299 |
C10H16 |
adamantane |
16.258 |
15.930 |
0.328 |
PF5 |
Phosphorus pentafluoride |
3.991 |
3.650 |
0.341 |
PF5 |
Phosphorus pentafluoride |
3.991 |
3.650 |
0.341 |
C3H2N2 |
Malononitrile |
6.156 |
5.790 |
0.366 |
C6H4O2 |
parabenzoquinone |
11.615 |
11.229 |
0.386 |
C3F8 |
perfluoropropane |
6.930 |
6.525 |
0.405 |
C6H5NH2 |
aniline |
11.993 |
11.581 |
0.412 |
C16H10 |
Pyrene |
30.140 |
29.720 |
0.420 |
N(CH3)3 |
Trimethylamine |
7.502 |
7.076 |
0.426 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.165 |
13.729 |
0.436 |
C10H8 |
naphthalene |
17.848 |
17.400 |
0.448 |
C10H8 |
naphthalene |
17.848 |
17.400 |
0.448 |
C6H5CHCH2 |
Styrene |
14.873 |
14.409 |
0.464 |
N2 |
Nitrogen diatomic |
2.227 |
1.710 |
0.517 |
C5H8 |
Spiropentane |
8.684 |
8.049 |
0.635 |
C3F6 |
hexafluoropropene |
6.519 |
5.838 |
0.681 |
C5H12 |
Butane, 2-methyl- |
9.502 |
8.770 |
0.732 |
C14H10 |
Anthracene |
27.436 |
26.700 |
0.736 |
C6H5NO2 |
Nitrobenzene |
13.037 |
12.259 |
0.778 |
C6H5CN |
phenyl cyanide |
12.882 |
11.981 |
0.901 |
B3N3H6 |
borazine |
9.180 |
8.000 |
1.180 |
C6F6 |
hexafluorobenzene |
10.801 |
9.580 |
1.221 |
C12H10 |
biphenyl |
21.795 |
19.640 |
2.155 |
C60 |
Buckminsterfullerene |
82.830 |
79.000 |
3.830 |
C24H12 |
Coronene |
46.407 |
42.499 |
3.908 |
C10H8 |
Azulene |
19.431 |
15.520 |
3.911 |
MgO |
magnesium oxide |
7.621 |
1.750 |
5.871 |
CaO |
Calcium monoxide |
12.334 |
2.841 |
9.493 |
CaO |
Calcium monoxide |
12.334 |
2.841 |
9.493 |