species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.542 |
|
|
NaLi |
lithium sodium |
31.224 |
39.999 |
-8.776 |
SiH3Cl |
chlorosilane |
5.303 |
9.113 |
-3.810 |
SiH3Cl |
chlorosilane |
5.304 |
9.113 |
-3.809 |
Li |
Lithium atom |
20.594 |
24.330 |
-3.736 |
ClF3 |
Chlorine trifluoride |
3.898 |
7.483 |
-3.585 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.381 |
12.499 |
-3.118 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.382 |
12.499 |
-3.117 |
ClF3 |
Chlorine trifluoride |
4.460 |
7.483 |
-3.024 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.431 |
10.000 |
-2.568 |
CSe2 |
Carbon diselenide |
9.143 |
11.269 |
-2.127 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.306 |
11.301 |
-1.995 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.309 |
11.301 |
-1.992 |
CS2 |
Carbon disulfide |
6.925 |
8.749 |
-1.824 |
CS2 |
Carbon disulfide |
6.925 |
8.749 |
-1.824 |
CS2 |
Carbon disulfide |
6.925 |
8.749 |
-1.824 |
TiCl4 |
Titanium tetrachloride |
13.284 |
15.001 |
-1.717 |
BeH2 |
beryllium dihydride |
2.678 |
4.340 |
-1.662 |
BeH2 |
beryllium dihydride |
2.678 |
4.340 |
-1.662 |
C6H5Br |
bromobenzene |
13.068 |
14.700 |
-1.632 |
PBr3 |
Phosphorus tribromide |
12.749 |
14.380 |
-1.631 |
C6H5Br |
bromobenzene |
13.069 |
14.700 |
-1.631 |
PCl3 |
Phosphorus trichloride |
9.010 |
10.634 |
-1.624 |
BCl3 |
Borane, trichloro- |
7.124 |
8.700 |
-1.576 |
BCl3 |
Borane, trichloro- |
7.125 |
8.700 |
-1.575 |
AsCl3 |
Arsenous trichloride |
9.848 |
11.370 |
-1.522 |
Cl2 |
Chlorine diatomic |
3.145 |
4.610 |
-1.465 |
P |
Phosphorus atom |
2.180 |
3.630 |
-1.450 |
HCCCl |
Chloroacetylene |
4.624 |
6.070 |
-1.446 |
C5H12O |
1-Pentanol |
10.145 |
11.581 |
-1.436 |
C5H12O |
1-Pentanol |
10.146 |
11.581 |
-1.435 |
As4 |
Arsenic tetramer |
15.940 |
17.293 |
-1.353 |
CH2Cl2 |
Methylene chloride |
5.313 |
6.659 |
-1.347 |
CH2Cl2 |
Methylene chloride |
5.313 |
6.659 |
-1.346 |
CH2Cl2 |
Methylene chloride |
5.315 |
6.659 |
-1.345 |
CHBr3 |
bromoform |
10.509 |
11.840 |
-1.331 |
CHBr3 |
bromoform |
10.509 |
11.840 |
-1.331 |
SiCl4 |
Silane, tetrachloro- |
10.033 |
11.269 |
-1.237 |
CH2CHCHCH2 |
1,3-Butadiene |
7.657 |
8.881 |
-1.224 |
H2Se |
Hydrogen selenide |
3.560 |
4.770 |
-1.210 |
Cl2CS |
Thiophosgene |
8.366 |
9.573 |
-1.207 |
CH2Br2 |
dibromomethane |
7.480 |
8.680 |
-1.200 |
CH2Br2 |
dibromomethane |
7.481 |
8.680 |
-1.199 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.700 |
17.886 |
-1.186 |
AsH3 |
Arsine |
4.288 |
5.468 |
-1.180 |
Br2 |
Bromine diatomic |
5.266 |
6.431 |
-1.165 |
CH3Br |
methyl bromide |
4.530 |
5.610 |
-1.080 |
CH3Br |
methyl bromide |
4.530 |
5.610 |
-1.080 |
C2H3Br |
vinyl bromide |
6.518 |
7.590 |
-1.072 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.192 |
10.260 |
-1.068 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.193 |
10.260 |
-1.068 |
CH3CH2Cl |
Ethyl chloride |
5.549 |
6.590 |
-1.041 |
CH3CH2Cl |
Ethyl chloride |
5.549 |
6.590 |
-1.041 |
HBr |
hydrogen bromide |
2.583 |
3.616 |
-1.032 |
C2H3Cl |
Ethene, chloro- |
5.434 |
6.410 |
-0.977 |
C2H3Cl |
Ethene, chloro- |
5.434 |
6.410 |
-0.977 |
C2H4S |
Thiirane |
5.934 |
6.910 |
-0.976 |
BrCN |
Cyanogen bromide |
4.852 |
5.824 |
-0.972 |
CHFCl2 |
fluorodichloromethane |
5.647 |
6.611 |
-0.963 |
CHFCl2 |
fluorodichloromethane |
5.649 |
6.611 |
-0.962 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.078 |
8.030 |
-0.952 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.078 |
8.030 |
-0.952 |
H2S |
Hydrogen sulfide |
2.688 |
3.631 |
-0.942 |
H2S |
Hydrogen sulfide |
2.688 |
3.631 |
-0.942 |
CH3Cl |
Methyl chloride |
3.489 |
4.416 |
-0.927 |
CH3Cl |
Methyl chloride |
3.489 |
4.416 |
-0.927 |
CH3Cl |
Methyl chloride |
3.489 |
4.416 |
-0.927 |
CCl2O |
Phosgene |
5.874 |
6.790 |
-0.916 |
CCl2O |
Phosgene |
5.876 |
6.790 |
-0.914 |
HCl |
Hydrogen chloride |
1.611 |
2.515 |
-0.903 |
HCl |
Hydrogen chloride |
1.612 |
2.515 |
-0.903 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.608 |
6.499 |
-0.891 |
CH3SCH3 |
Dimethyl sulfide |
6.663 |
7.550 |
-0.887 |
CH3SCH3 |
Dimethyl sulfide |
6.664 |
7.550 |
-0.886 |
Si2H6 |
disilane |
8.536 |
9.410 |
-0.874 |
Ar |
Argon atom |
0.795 |
1.664 |
-0.870 |
CH3CHBrCH3 |
i-propyl bromide |
8.734 |
9.600 |
-0.866 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.286 |
8.150 |
-0.864 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.287 |
8.150 |
-0.863 |
SiH4 |
Silane |
3.924 |
4.777 |
-0.854 |
SiH4 |
Silane |
3.925 |
4.777 |
-0.852 |
SiH4 |
Silane |
3.925 |
4.777 |
-0.852 |
OCS |
Carbonyl sulfide |
4.249 |
5.090 |
-0.841 |
OCS |
Carbonyl sulfide |
4.249 |
5.090 |
-0.841 |
CHCl3 |
Chloroform |
7.298 |
8.129 |
-0.831 |
CHCl3 |
Chloroform |
7.298 |
8.129 |
-0.831 |
CHCl3 |
Chloroform |
7.299 |
8.129 |
-0.831 |
P4 |
Phosphorus tetramer |
12.758 |
13.589 |
-0.830 |
CCl4 |
Carbon tetrachloride |
9.194 |
10.002 |
-0.809 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.691 |
6.499 |
-0.808 |
CCl4 |
Carbon tetrachloride |
9.195 |
10.002 |
-0.807 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.194 |
8.000 |
-0.807 |
CCl4 |
Carbon tetrachloride |
9.196 |
10.002 |
-0.806 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.816 |
15.610 |
-0.793 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.327 |
10.120 |
-0.792 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.327 |
10.120 |
-0.792 |
C5H11Cl |
Pentane, 1-chloro- |
11.211 |
12.000 |
-0.789 |
BBr3 |
Boron tribromide |
10.562 |
11.351 |
-0.788 |
CFCl3 |
Trichloromonofluoromethane |
7.472 |
8.249 |
-0.777 |
CFCl3 |
Trichloromonofluoromethane |
7.474 |
8.249 |
-0.775 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.645 |
8.401 |
-0.756 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.428 |
8.161 |
-0.733 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.428 |
8.161 |
-0.732 |
CH3CH2SH |
ethanethiol |
6.647 |
7.380 |
-0.732 |
CH3CH2SH |
ethanethiol |
6.647 |
7.380 |
-0.732 |
CH3CH2SH |
ethanethiol |
6.648 |
7.380 |
-0.731 |
CHClCCl2 |
Trichloroethylene |
9.029 |
9.751 |
-0.722 |
CCl3CHO |
trichloroacetaldehyde |
9.782 |
10.500 |
-0.719 |
CHClCCl2 |
Trichloroethylene |
9.035 |
9.751 |
-0.715 |
CH2CHCHCH2 |
1,3-Butadiene |
8.185 |
8.881 |
-0.696 |
CH2FCl |
fluorochloromethane |
3.814 |
4.509 |
-0.695 |
CH2CHCHCH2 |
1,3-Butadiene |
8.186 |
8.881 |
-0.695 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.149 |
7.830 |
-0.681 |
CH2ClCH2OH |
2-Chloroethanol |
6.200 |
6.880 |
-0.681 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.150 |
7.830 |
-0.680 |
PH3 |
Phosphine |
3.563 |
4.237 |
-0.674 |
PH3 |
Phosphine |
3.563 |
4.237 |
-0.673 |
PF3 |
Phosphorus trifluoride |
3.748 |
4.414 |
-0.666 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.342 |
8.000 |
-0.659 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.344 |
8.000 |
-0.657 |
N2O4 |
Dinitrogen tetroxide |
5.861 |
6.495 |
-0.634 |
C6H12 |
Cyclohexane |
10.390 |
11.000 |
-0.610 |
C6H12 |
Cyclohexane |
10.391 |
11.000 |
-0.609 |
C2H5Br |
Ethyl bromide |
6.680 |
7.280 |
-0.601 |
C2H5Br |
Ethyl bromide |
6.681 |
7.280 |
-0.600 |
CH3CH2SH |
ethanethiol |
6.781 |
7.380 |
-0.598 |
CH3CCH |
propyne |
4.954 |
5.550 |
-0.596 |
CH3CCH |
propyne |
4.954 |
5.550 |
-0.596 |
C2H2 |
Acetylene |
2.891 |
3.487 |
-0.595 |
C2H2 |
Acetylene |
2.891 |
3.487 |
-0.595 |
C2H2 |
Acetylene |
2.892 |
3.487 |
-0.595 |
CF2Cl2 |
difluorodichloromethane |
5.776 |
6.370 |
-0.594 |
CF2Cl2 |
difluorodichloromethane |
5.776 |
6.370 |
-0.594 |
CF2Cl2 |
difluorodichloromethane |
5.779 |
6.370 |
-0.592 |
O3 |
Ozone |
2.493 |
3.079 |
-0.587 |
O3 |
Ozone |
2.493 |
3.079 |
-0.587 |
C5H12 |
Propane, 2,2-dimethyl- |
9.656 |
10.240 |
-0.584 |
CH3CH2CH2CN |
Butanenitrile |
7.818 |
8.400 |
-0.582 |
CH2CO |
Ketene |
3.857 |
4.400 |
-0.543 |
CH2CO |
Ketene |
3.857 |
4.400 |
-0.543 |
CH3SH |
Methanethiol |
4.651 |
5.186 |
-0.535 |
CH3SH |
Methanethiol |
4.652 |
5.186 |
-0.535 |
CH3SH |
Methanethiol |
4.652 |
5.186 |
-0.535 |
CH3SH |
Methanethiol |
4.652 |
5.186 |
-0.534 |
C2H6O2S |
Dimethyl sulfone |
7.892 |
8.401 |
-0.509 |
C2H6O2S |
Dimethyl sulfone |
7.892 |
8.401 |
-0.509 |
CHCCH2CH3 |
1-Butyne |
6.923 |
7.410 |
-0.487 |
CF3Br |
Bromotrifluoromethane |
5.165 |
5.650 |
-0.485 |
CF3Br |
Bromotrifluoromethane |
5.165 |
5.650 |
-0.485 |
C3H6 |
Cyclopropane |
5.157 |
5.640 |
-0.483 |
C3H6 |
Cyclopropane |
5.158 |
5.640 |
-0.482 |
C3H6 |
Cyclopropane |
5.158 |
5.640 |
-0.482 |
C2H4 |
Ethylene |
3.707 |
4.188 |
-0.481 |
CF3Cl |
Methane, chlorotrifluoro- |
4.170 |
4.650 |
-0.480 |
CF3Cl |
Methane, chlorotrifluoro- |
4.170 |
4.650 |
-0.480 |
CF3Cl |
Methane, chlorotrifluoro- |
4.170 |
4.650 |
-0.480 |
C2H4 |
Ethylene |
3.708 |
4.188 |
-0.480 |
C2H4 |
Ethylene |
3.708 |
4.188 |
-0.480 |
C2H4 |
Ethylene |
3.708 |
4.188 |
-0.480 |
CH3CH2CH2Br |
n-propyl bromide |
8.608 |
9.070 |
-0.462 |
C2H4O |
Ethylene oxide |
3.971 |
4.431 |
-0.459 |
C2H4O |
Ethylene oxide |
3.972 |
4.431 |
-0.459 |
C2H4O |
Ethylene oxide |
3.973 |
4.431 |
-0.458 |
C4H10O |
Methyl propyl ether |
8.406 |
8.860 |
-0.453 |
C5H10 |
Cyclopentane |
8.719 |
9.170 |
-0.450 |
C5H10 |
Cyclopentane |
8.721 |
9.170 |
-0.449 |
CH3CH2OH |
Ethanol |
4.672 |
5.112 |
-0.441 |
CH3CH2OH |
Ethanol |
4.672 |
5.112 |
-0.441 |
CH3CH2OH |
Ethanol |
4.672 |
5.112 |
-0.440 |
C |
Carbon atom |
1.321 |
1.760 |
-0.439 |
CH3OCH3 |
Dimethyl ether |
4.723 |
5.160 |
-0.437 |
CH3OCH3 |
Dimethyl ether |
4.723 |
5.160 |
-0.437 |
CH3OCH3 |
Dimethyl ether |
4.724 |
5.160 |
-0.436 |
C6H12 |
Cyclohexane |
10.564 |
11.000 |
-0.436 |
C2H6O2 |
1,2-Ethanediol |
5.275 |
5.710 |
-0.435 |
C6H12 |
Cyclohexane |
10.565 |
11.000 |
-0.435 |
C2H6O2 |
1,2-Ethanediol |
5.275 |
5.710 |
-0.435 |
N2H4 |
Hydrazine |
3.026 |
3.460 |
-0.434 |
N2H4 |
Hydrazine |
3.026 |
3.460 |
-0.434 |
N2H4 |
Hydrazine |
3.027 |
3.460 |
-0.434 |
C2N2 |
Cyanogen |
4.584 |
5.015 |
-0.430 |
CH3CH2CH2CH3 |
Butane |
7.600 |
8.020 |
-0.420 |
CH3CH2CH2CH3 |
Butane |
7.600 |
8.020 |
-0.420 |
H2O |
Water |
1.083 |
1.501 |
-0.418 |
H2O |
Water |
1.084 |
1.501 |
-0.417 |
NH2CH2CH2CH3 |
1-Propanamine |
7.283 |
7.700 |
-0.416 |
NH2CH2CH2CH3 |
1-Propanamine |
7.283 |
7.700 |
-0.416 |
NH3 |
Ammonia |
1.690 |
2.103 |
-0.412 |
NH3 |
Ammonia |
1.690 |
2.103 |
-0.412 |
HCN |
Hydrogen cyanide |
2.181 |
2.593 |
-0.412 |
HCN |
Hydrogen cyanide |
2.181 |
2.593 |
-0.412 |
HCN |
Hydrogen cyanide |
2.181 |
2.593 |
-0.412 |
H2CO |
Formaldehyde |
2.362 |
2.770 |
-0.407 |
H2CO |
Formaldehyde |
2.362 |
2.770 |
-0.407 |
H2CO |
Formaldehyde |
2.362 |
2.770 |
-0.407 |
C9H20 |
Nonane |
16.966 |
17.370 |
-0.405 |
CH3OH |
Methyl alcohol |
2.810 |
3.210 |
-0.400 |
CH3OH |
Methyl alcohol |
2.810 |
3.210 |
-0.399 |
CH3OH |
Methyl alcohol |
2.810 |
3.210 |
-0.399 |
C2H6 |
Ethane |
3.831 |
4.226 |
-0.396 |
HD |
Deuterium hydride |
0.396 |
0.791 |
-0.395 |
C5H12 |
Pentane |
9.486 |
9.879 |
-0.393 |
C5H12 |
Pentane |
9.488 |
9.879 |
-0.392 |
CH2CHCHO |
Acrolein |
5.988 |
6.379 |
-0.392 |
H2 |
Hydrogen diatomic |
0.396 |
0.787 |
-0.391 |
H2 |
Hydrogen diatomic |
0.396 |
0.787 |
-0.391 |
N2O |
Nitrous oxide |
2.607 |
2.998 |
-0.390 |
N2O |
Nitrous oxide |
2.608 |
2.998 |
-0.390 |
D2 |
Deuterium diatomic |
0.396 |
0.783 |
-0.387 |
NO2 |
Nitrogen dioxide |
2.524 |
2.910 |
-0.386 |
CH3CH2CH2CH3 |
Butane |
7.638 |
8.020 |
-0.382 |
B2H6 |
Diborane |
4.734 |
5.115 |
-0.381 |
B2H6 |
Diborane |
4.734 |
5.115 |
-0.381 |
B2H6 |
Diborane |
4.734 |
5.115 |
-0.381 |
CH3CH2CH2CH3 |
Butane |
7.639 |
8.020 |
-0.381 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.389 |
7.769 |
-0.380 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.389 |
7.769 |
-0.380 |
C5H12O |
Propane, 1-ethoxy- |
10.302 |
10.680 |
-0.377 |
CH3CH2NH2 |
Ethylamine |
5.493 |
5.870 |
-0.376 |
CH3CH2NH2 |
Ethylamine |
5.494 |
5.870 |
-0.376 |
C5H10 |
2-Pentene, (E)- |
9.467 |
9.839 |
-0.373 |
C3H8O2 |
Methane, dimethoxy- |
7.327 |
7.700 |
-0.373 |
B |
Boron atom |
2.661 |
3.030 |
-0.369 |
CHF2Cl |
difluorochloromethane |
4.072 |
4.440 |
-0.368 |
CHF2Cl |
difluorochloromethane |
4.072 |
4.440 |
-0.367 |
CH4 |
Methane |
2.103 |
2.448 |
-0.345 |
CH4 |
Methane |
2.103 |
2.448 |
-0.345 |
CH4 |
Methane |
2.103 |
2.448 |
-0.345 |
CH4 |
Methane |
2.103 |
2.448 |
-0.345 |
C5H10O |
3-Pentanone |
9.590 |
9.930 |
-0.339 |
C5H10O |
3-Pentanone |
9.591 |
9.930 |
-0.339 |
CH2F2 |
Methane, difluoro- |
2.422 |
2.761 |
-0.338 |
CH3CCCH3 |
2-Butyne |
7.142 |
7.480 |
-0.338 |
CH2F2 |
Methane, difluoro- |
2.422 |
2.761 |
-0.338 |
CH2F2 |
Methane, difluoro- |
2.423 |
2.761 |
-0.338 |
N |
Nitrogen atom |
0.763 |
1.100 |
-0.337 |
CH3COCH2CH3 |
2-Butanone |
7.859 |
8.190 |
-0.332 |
C5H5N |
Pyridine |
9.169 |
9.493 |
-0.324 |
C5H5N |
Pyridine |
9.170 |
9.493 |
-0.323 |
CH3CH2COOH |
Propanoic Acid |
6.640 |
6.960 |
-0.321 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.559 |
9.879 |
-0.321 |
C2H6 |
Ethane |
3.907 |
4.226 |
-0.320 |
C2H6 |
Ethane |
3.907 |
4.226 |
-0.320 |
C2H6 |
Ethane |
3.907 |
4.226 |
-0.320 |
C2H6 |
Ethane |
3.907 |
4.226 |
-0.319 |
C2H5CN |
ethyl cyanide |
5.926 |
6.240 |
-0.314 |
C2H5CN |
ethyl cyanide |
5.926 |
6.240 |
-0.314 |
CH3COCH2CH3 |
2-Butanone |
7.876 |
8.190 |
-0.314 |
O |
Oxygen atom |
0.493 |
0.802 |
-0.309 |
SO2 |
Sulfur dioxide |
3.576 |
3.882 |
-0.306 |
SO2 |
Sulfur dioxide |
3.577 |
3.882 |
-0.306 |
CH3F |
Methyl fluoride |
2.240 |
2.540 |
-0.300 |
CH3F |
Methyl fluoride |
2.240 |
2.540 |
-0.300 |
CH3F |
Methyl fluoride |
2.240 |
2.540 |
-0.300 |
C4H4O |
Furan |
6.931 |
7.230 |
-0.299 |
C4H4O |
Furan |
6.932 |
7.230 |
-0.298 |
C4H4O |
Furan |
6.932 |
7.230 |
-0.298 |
CH3NH2 |
methyl amine |
3.464 |
3.754 |
-0.289 |
CH3NH2 |
methyl amine |
3.464 |
3.754 |
-0.289 |
CH3NH2 |
methyl amine |
3.464 |
3.754 |
-0.289 |
CH3NH2 |
methyl amine |
3.464 |
3.754 |
-0.289 |
C5H8O |
Cyclopentanone |
8.961 |
9.250 |
-0.288 |
C2H8N2 |
Ethylenediamine |
6.920 |
7.200 |
-0.280 |
C6H14 |
Hexane |
11.350 |
11.630 |
-0.280 |
C2H8N2 |
Ethylenediamine |
6.921 |
7.200 |
-0.280 |
C6H14 |
Hexane |
11.351 |
11.630 |
-0.278 |
C4H10O |
1-Butanol |
8.294 |
8.570 |
-0.276 |
CH3CH(CH3)CH3 |
Isobutane |
7.738 |
8.009 |
-0.272 |
CH3CH(CH3)CH3 |
Isobutane |
7.738 |
8.009 |
-0.271 |
CH3CH(CH3)CH3 |
Isobutane |
7.738 |
8.009 |
-0.271 |
CHOCH2CH2CH3 |
Butanal |
7.909 |
8.180 |
-0.271 |
CHOCH2CH2CH3 |
Butanal |
7.910 |
8.180 |
-0.269 |
O2 |
Oxygen diatomic |
1.294 |
1.562 |
-0.268 |
O2 |
Oxygen diatomic |
1.294 |
1.562 |
-0.267 |
CH3CH2CHO |
Propanal |
6.089 |
6.350 |
-0.261 |
CH3CH2CHO |
Propanal |
6.090 |
6.350 |
-0.260 |
CH3CH2CHO |
Propanal |
6.090 |
6.350 |
-0.260 |
CH3COOH |
Acetic acid |
4.894 |
5.149 |
-0.255 |
CH3COOH |
Acetic acid |
4.895 |
5.149 |
-0.255 |
CH2CHCH3 |
Propene |
5.736 |
5.990 |
-0.254 |
C10H22 |
Decane |
18.846 |
19.100 |
-0.254 |
CH2CHCH3 |
Propene |
5.738 |
5.990 |
-0.252 |
CH2CHCH3 |
Propene |
5.738 |
5.990 |
-0.252 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.631 |
7.880 |
-0.250 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.631 |
7.880 |
-0.249 |
C3H4N2 |
1H-Pyrazole |
6.981 |
7.230 |
-0.249 |
CH3NO2 |
Methane, nitro- |
4.554 |
4.800 |
-0.246 |
CH3NO2 |
Methane, nitro- |
4.554 |
4.800 |
-0.246 |
CH3NO2 |
Methane, nitro- |
4.554 |
4.800 |
-0.246 |
C4H10O |
Ethoxy ethane |
8.486 |
8.730 |
-0.243 |
C4H10O |
Ethoxy ethane |
8.486 |
8.730 |
-0.243 |
C4H10O |
Ethoxy ethane |
8.487 |
8.730 |
-0.243 |
CO2 |
Carbon dioxide |
2.267 |
2.507 |
-0.240 |
CO2 |
Carbon dioxide |
2.267 |
2.507 |
-0.240 |
CO2 |
Carbon dioxide |
2.267 |
2.507 |
-0.240 |
CO2 |
Carbon dioxide |
2.267 |
2.507 |
-0.240 |
CO2 |
Carbon dioxide |
2.267 |
2.507 |
-0.240 |
GeH4 |
Germane |
4.533 |
4.770 |
-0.237 |
GeH4 |
Germane |
4.536 |
4.770 |
-0.234 |
C6H10O |
cyclohexanone |
10.830 |
11.061 |
-0.231 |
C3H7NO |
dimethylformamide |
7.579 |
7.809 |
-0.230 |
C3H7NO |
dimethylformamide |
7.579 |
7.809 |
-0.230 |
C3H7NO |
dimethylformamide |
7.579 |
7.809 |
-0.230 |
C6H10O |
cyclohexanone |
10.831 |
11.061 |
-0.230 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.742 |
7.969 |
-0.228 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.826 |
8.049 |
-0.223 |
C6H5F |
Fluorobenzene |
9.980 |
10.200 |
-0.220 |
C5H10O |
2-Pentanone |
9.713 |
9.930 |
-0.217 |
BF3 |
Borane, trifluoro- |
2.204 |
2.420 |
-0.216 |
C6H5OCH3 |
Anisole |
12.885 |
13.100 |
-0.215 |
C6H5OCH3 |
Anisole |
12.885 |
13.100 |
-0.215 |
CH2CHCH2CH2CH3 |
1-pentene |
9.436 |
9.650 |
-0.213 |
C3H7OH |
1-Propanol |
6.457 |
6.670 |
-0.212 |
C3H7OH |
1-Propanol |
6.459 |
6.670 |
-0.211 |
HF |
Hydrogen fluoride |
0.596 |
0.800 |
-0.204 |
CH3OCHO |
methyl formate |
4.848 |
5.050 |
-0.202 |
CH3OCHO |
methyl formate |
4.848 |
5.050 |
-0.202 |
CH3CN |
Acetonitrile |
4.085 |
4.280 |
-0.195 |
CH3CN |
Acetonitrile |
4.085 |
4.280 |
-0.195 |
CH3CN |
Acetonitrile |
4.085 |
4.280 |
-0.194 |
CHF3 |
Methane, trifluoro- |
2.612 |
2.801 |
-0.189 |
CHF3 |
Methane, trifluoro- |
2.612 |
2.801 |
-0.189 |
CHF3 |
Methane, trifluoro- |
2.612 |
2.801 |
-0.188 |
C6H12 |
hex-1-ene |
11.463 |
11.650 |
-0.187 |
C6H12 |
hex-1-ene |
11.463 |
11.650 |
-0.187 |
C5H10O |
2-Pentanone |
9.744 |
9.930 |
-0.186 |
HCOOC2H5 |
Ethyl formate |
6.698 |
6.880 |
-0.182 |
C3H7OH |
1-Propanol |
6.488 |
6.670 |
-0.182 |
NF3 |
Nitrogen trifluoride |
2.630 |
2.810 |
-0.180 |
NF3 |
Nitrogen trifluoride |
2.630 |
2.810 |
-0.180 |
CH3COOCH3 |
methyl acetate |
6.633 |
6.811 |
-0.178 |
C6H10 |
1-Hexyne |
10.725 |
10.900 |
-0.175 |
CH2CHCHO |
Acrolein |
6.208 |
6.379 |
-0.171 |
CH2CHCHO |
Acrolein |
6.209 |
6.379 |
-0.171 |
F2 |
Fluorine diatomic |
0.990 |
1.160 |
-0.170 |
F2 |
Fluorine diatomic |
0.990 |
1.160 |
-0.170 |
CH2CHCHO |
Acrolein |
6.210 |
6.379 |
-0.170 |
C4H2 |
Diacetylene |
6.643 |
6.811 |
-0.168 |
HCOOH |
Formic acid |
3.159 |
3.319 |
-0.160 |
HCOOH |
Formic acid |
3.159 |
3.319 |
-0.160 |
HCOOH |
Formic acid |
3.159 |
3.319 |
-0.160 |
SO3 |
Sulfur trioxide |
4.139 |
4.297 |
-0.158 |
SO3 |
Sulfur trioxide |
4.139 |
4.297 |
-0.158 |
CH3COOCH3 |
methyl acetate |
6.655 |
6.811 |
-0.156 |
C4H6O2 |
2,3-Butanedione |
8.045 |
8.201 |
-0.155 |
C7H16 |
heptane |
13.215 |
13.371 |
-0.155 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.726 |
7.880 |
-0.154 |
C7H16 |
heptane |
13.217 |
13.371 |
-0.154 |
CHONH2 |
formamide |
3.927 |
4.080 |
-0.152 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.397 |
4.549 |
-0.152 |
CHONH2 |
formamide |
3.928 |
4.080 |
-0.152 |
CHONH2 |
formamide |
3.928 |
4.080 |
-0.152 |
CHONH2 |
formamide |
3.928 |
4.080 |
-0.152 |
C8H18 |
Octane |
15.088 |
15.239 |
-0.151 |
C8H18 |
Octane |
15.088 |
15.239 |
-0.151 |
CH2CHCH2CH3 |
1-Butene |
7.679 |
7.830 |
-0.151 |
CH2CHCH2CH3 |
1-Butene |
7.679 |
7.830 |
-0.151 |
C4H5N |
Pyrrole |
7.789 |
7.940 |
-0.151 |
CH2CHCH2CH3 |
1-Butene |
7.679 |
7.830 |
-0.151 |
C4H5N |
Pyrrole |
7.789 |
7.940 |
-0.151 |
He |
Helium atom |
0.058 |
0.208 |
-0.151 |
C4H10O |
2-Butanol, (.+/-.)- |
8.419 |
8.570 |
-0.150 |
C6H15N |
triethylamine |
13.241 |
13.380 |
-0.139 |
C16H10 |
Pyrene |
29.585 |
29.720 |
-0.135 |
CO |
Carbon monoxide |
1.820 |
1.953 |
-0.133 |
CO |
Carbon monoxide |
1.820 |
1.953 |
-0.133 |
CH3COCH3 |
Acetone |
6.139 |
6.270 |
-0.131 |
H2+ |
Hydrogen cation |
0.340 |
0.469 |
-0.129 |
CH2CCH2 |
allene |
5.562 |
5.690 |
-0.128 |
C3H8 |
Propane |
5.794 |
5.921 |
-0.127 |
C3H8 |
Propane |
5.794 |
5.921 |
-0.127 |
CH3COCH3 |
Acetone |
6.143 |
6.270 |
-0.127 |
C3H8 |
Propane |
5.794 |
5.921 |
-0.127 |
C3H8 |
Propane |
5.795 |
5.921 |
-0.127 |
CH3COCH3 |
Acetone |
6.143 |
6.270 |
-0.127 |
CH2CCH2 |
allene |
5.563 |
5.690 |
-0.127 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.274 |
4.400 |
-0.125 |
C6H5CHO |
benzaldehyde |
12.676 |
12.800 |
-0.125 |
CF4 |
Carbon tetrafluoride |
2.701 |
2.824 |
-0.123 |
CF4 |
Carbon tetrafluoride |
2.701 |
2.824 |
-0.123 |
C6H5CHO |
benzaldehyde |
12.677 |
12.800 |
-0.123 |
C6H5CHO |
benzaldehyde |
12.678 |
12.800 |
-0.122 |
N2 |
Nitrogen diatomic |
1.589 |
1.710 |
-0.122 |
N2 |
Nitrogen diatomic |
1.589 |
1.710 |
-0.122 |
N2 |
Nitrogen diatomic |
1.589 |
1.710 |
-0.122 |
C4H8O2 |
Ethyl acetate |
8.507 |
8.620 |
-0.113 |
FCN |
Cyanogen fluoride |
2.438 |
2.550 |
-0.112 |
C6H5OH |
phenol |
10.804 |
10.909 |
-0.105 |
C3H7OC3H7 |
di-n-propyl ether |
12.115 |
12.219 |
-0.104 |
C2H5F |
fluoroethane |
4.061 |
4.164 |
-0.103 |
C2H5F |
fluoroethane |
4.062 |
4.164 |
-0.102 |
C6H5OH |
phenol |
10.811 |
10.909 |
-0.099 |
C3H7OC3H7 |
di-n-propyl ether |
12.133 |
12.219 |
-0.086 |
CH2CHCH2CH2CH3 |
1-pentene |
9.574 |
9.650 |
-0.076 |
CH2CHCH2CH2CH3 |
1-pentene |
9.574 |
9.650 |
-0.076 |
C3H4N2 |
1H-Imidazole |
7.014 |
7.090 |
-0.076 |
C3H4N2 |
1H-Imidazole |
7.016 |
7.090 |
-0.074 |
C5H11N |
Piperidine |
10.245 |
10.320 |
-0.074 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.930 |
8.000 |
-0.071 |
SiF4 |
Silicon tetrafluoride |
3.249 |
3.319 |
-0.071 |
F2SO |
Thionyl Fluoride |
3.862 |
3.927 |
-0.065 |
HCOOH |
Formic acid |
3.260 |
3.319 |
-0.060 |
CF3CHF2 |
pentafluoroethane |
4.567 |
4.623 |
-0.057 |
SeF6 |
Selenium hexafluoride |
5.272 |
5.320 |
-0.048 |
C3H8O3 |
1,2,3-Propanetriol |
7.816 |
7.860 |
-0.043 |
C3H8O3 |
1,2,3-Propanetriol |
7.817 |
7.860 |
-0.043 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.637 |
6.670 |
-0.033 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.637 |
6.670 |
-0.033 |
GeF4 |
Germanium tetrafluoride |
4.021 |
4.050 |
-0.029 |
C6H6 |
Benzene |
9.938 |
9.959 |
-0.021 |
C6H6 |
Benzene |
9.938 |
9.959 |
-0.021 |
CHOCHCHCH3 |
2-Butenal |
8.479 |
8.500 |
-0.020 |
C6H6 |
Benzene |
9.939 |
9.959 |
-0.020 |
CH3CONH2 |
Acetamide |
5.652 |
5.670 |
-0.018 |
CH3CONH2 |
Acetamide |
5.652 |
5.670 |
-0.018 |
CH3NHCH3 |
Dimethylamine |
5.439 |
5.447 |
-0.009 |
CH3NHCH3 |
Dimethylamine |
5.439 |
5.447 |
-0.008 |
C3H7ONO |
Propyl nitrite |
8.497 |
8.500 |
-0.003 |
C3H7ONO |
Propyl nitrite |
8.497 |
8.500 |
-0.003 |
SF6 |
Sulfur Hexafluoride |
4.488 |
4.490 |
-0.002 |
C5H11N |
Piperidine |
10.341 |
10.320 |
0.022 |
C6H5Cl |
chlorobenzene |
11.884 |
11.861 |
0.023 |
C6H5Cl |
chlorobenzene |
11.884 |
11.861 |
0.024 |
C2H5SC2H5 |
Diethyl sulfide |
10.574 |
10.549 |
0.025 |
C2H5SC2H5 |
Diethyl sulfide |
10.575 |
10.549 |
0.025 |
C2F6 |
hexafluoroethane |
4.706 |
4.668 |
0.038 |
C2F6 |
hexafluoroethane |
4.707 |
4.668 |
0.039 |
C4H8O2 |
1,4-Dioxane |
8.478 |
8.430 |
0.047 |
C4H8O2 |
1,4-Dioxane |
8.479 |
8.430 |
0.048 |
C4H4S |
Thiophene |
9.072 |
9.010 |
0.063 |
C4H4S |
Thiophene |
9.073 |
9.010 |
0.064 |
CH3CHO |
Acetaldehyde |
4.370 |
4.278 |
0.092 |
CH3CHO |
Acetaldehyde |
4.371 |
4.278 |
0.093 |
CH3CHO |
Acetaldehyde |
4.371 |
4.278 |
0.093 |
C4H5N |
(E)-2-Butenenitrile |
8.305 |
8.201 |
0.105 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.706 |
9.591 |
0.115 |
C3F8 |
perfluoropropane |
6.665 |
6.525 |
0.140 |
C3F8 |
perfluoropropane |
6.665 |
6.525 |
0.140 |
C3H6O3 |
1,3,5-Trioxane |
7.170 |
7.020 |
0.150 |
C3H6O3 |
1,3,5-Trioxane |
7.171 |
7.020 |
0.151 |
C10H8 |
naphthalene |
17.551 |
17.400 |
0.151 |
C10H8 |
naphthalene |
17.551 |
17.400 |
0.151 |
C10H8 |
naphthalene |
17.551 |
17.400 |
0.151 |
C6H5CH3 |
toluene |
12.012 |
11.861 |
0.151 |
C3H5Cl |
1-Propene, 3-chloro- |
7.552 |
7.400 |
0.151 |
C6H5CH3 |
toluene |
12.012 |
11.861 |
0.151 |
C6H4O2 |
parabenzoquinone |
11.384 |
11.229 |
0.155 |
C6H4O2 |
parabenzoquinone |
11.384 |
11.229 |
0.155 |
PF5 |
Phosphorus pentafluoride |
3.827 |
3.650 |
0.177 |
PF5 |
Phosphorus pentafluoride |
3.827 |
3.650 |
0.177 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.949 |
13.729 |
0.220 |
C6H5CHCH2 |
Styrene |
14.631 |
14.409 |
0.222 |
C6H5CHCH2 |
Styrene |
14.632 |
14.409 |
0.222 |
C14H10 |
Anthracene |
26.933 |
26.700 |
0.233 |
C14H10 |
Anthracene |
26.940 |
26.700 |
0.240 |
C10H16 |
adamantane |
16.180 |
15.930 |
0.251 |
C10H16 |
adamantane |
16.180 |
15.930 |
0.251 |
C6H5NH2 |
aniline |
11.855 |
11.581 |
0.274 |
C6H5NH2 |
aniline |
11.855 |
11.581 |
0.274 |
C3H2N2 |
Malononitrile |
6.083 |
5.790 |
0.293 |
C3H2N2 |
Malononitrile |
6.083 |
5.790 |
0.293 |
N(CH3)3 |
Trimethylamine |
7.530 |
7.076 |
0.455 |
N(CH3)3 |
Trimethylamine |
7.531 |
7.076 |
0.455 |
C3F6 |
hexafluoropropene |
6.297 |
5.838 |
0.459 |
C6H5NO2 |
Nitrobenzene |
12.774 |
12.259 |
0.515 |
C6H5NO2 |
Nitrobenzene |
12.774 |
12.259 |
0.515 |
C5H8 |
Spiropentane |
8.593 |
8.049 |
0.544 |
C5H8 |
Spiropentane |
8.595 |
8.049 |
0.546 |
C6H5CN |
phenyl cyanide |
12.671 |
11.981 |
0.690 |
C6H5CN |
phenyl cyanide |
12.671 |
11.981 |
0.690 |
CH3COCH3 |
Acetone |
7.018 |
6.270 |
0.748 |
C5H12 |
Butane, 2-methyl- |
9.528 |
8.770 |
0.758 |
C5H12 |
Butane, 2-methyl- |
9.528 |
8.770 |
0.758 |
Be |
Beryllium atom |
6.397 |
5.600 |
0.797 |
C6F6 |
hexafluorobenzene |
10.471 |
9.580 |
0.891 |
C6F6 |
hexafluorobenzene |
10.471 |
9.580 |
0.891 |
B3N3H6 |
borazine |
9.072 |
8.000 |
1.072 |
C60 |
Buckminsterfullerene |
80.749 |
79.000 |
1.749 |
C12H10 |
biphenyl |
21.548 |
19.640 |
1.907 |
C12H10 |
biphenyl |
21.549 |
19.640 |
1.908 |
C24H12 |
Coronene |
45.493 |
42.499 |
2.993 |
C10H8 |
Azulene |
19.090 |
15.520 |
3.570 |
MgO |
magnesium oxide |
7.060 |
1.750 |
5.309 |
CaO |
Calcium monoxide |
11.334 |
2.841 |
8.493 |