species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.986 |
|
|
C60 |
Buckminsterfullerene |
67.301 |
79.000 |
-11.699 |
C16H10 |
Pyrene |
24.548 |
29.720 |
-5.172 |
SiH3Cl |
chlorosilane |
4.388 |
9.113 |
-4.726 |
NaLi |
lithium sodium |
35.274 |
39.999 |
-4.725 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.777 |
12.499 |
-4.722 |
SiH3Cl |
chlorosilane |
4.395 |
9.113 |
-4.718 |
C24H12 |
Coronene |
37.841 |
42.499 |
-4.659 |
NaLi |
lithium sodium |
35.343 |
39.999 |
-4.656 |
ClF3 |
Chlorine trifluoride |
2.973 |
7.483 |
-4.511 |
C14H10 |
Anthracene |
22.226 |
26.700 |
-4.474 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.872 |
17.886 |
-4.014 |
C6H5Br |
bromobenzene |
10.695 |
14.700 |
-4.005 |
ClF3 |
Chlorine trifluoride |
3.510 |
7.483 |
-3.973 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.164 |
10.000 |
-3.836 |
TiCl4 |
Titanium tetrachloride |
11.232 |
15.001 |
-3.769 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.231 |
10.000 |
-3.769 |
C14H10 |
Phenanthrene |
21.034 |
24.779 |
-3.745 |
PBr3 |
Phosphorus tribromide |
10.835 |
14.380 |
-3.545 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.820 |
11.301 |
-3.480 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.394 |
15.610 |
-3.215 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.410 |
15.610 |
-3.200 |
PCl3 |
Phosphorus trichloride |
7.441 |
10.634 |
-3.193 |
GeCl4 |
Germanium Tetrachloride |
9.381 |
12.490 |
-3.110 |
SiCl4 |
Silane, tetrachloro- |
8.195 |
11.269 |
-3.075 |
CHBr3 |
bromoform |
8.792 |
11.840 |
-3.048 |
C5H12O |
1-Pentanol |
8.557 |
11.581 |
-3.023 |
C10H8 |
naphthalene |
14.391 |
17.400 |
-3.009 |
AsCl3 |
Arsenous trichloride |
8.395 |
11.370 |
-2.975 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.342 |
10.260 |
-2.918 |
C9H20 |
Nonane |
14.495 |
17.370 |
-2.875 |
CH2CHCHCH2 |
1,3-Butadiene |
6.019 |
8.881 |
-2.862 |
BCl3 |
Borane, trichloro- |
5.870 |
8.700 |
-2.830 |
BCl3 |
Borane, trichloro- |
5.871 |
8.700 |
-2.829 |
CCl3CHO |
trichloroacetaldehyde |
7.678 |
10.500 |
-2.822 |
CSe2 |
Carbon diselenide |
8.450 |
11.269 |
-2.819 |
CCl4 |
Carbon tetrachloride |
7.241 |
10.002 |
-2.762 |
CCl4 |
Carbon tetrachloride |
7.262 |
10.002 |
-2.740 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.432 |
10.120 |
-2.687 |
C6H15N |
triethylamine |
10.710 |
13.380 |
-2.670 |
Cl2CS |
Thiophosgene |
6.921 |
9.573 |
-2.652 |
C6H5CHCH2 |
Styrene |
11.774 |
14.409 |
-2.636 |
C6H5OCH3 |
Anisole |
10.465 |
13.100 |
-2.634 |
C6H5CHO |
benzaldehyde |
10.229 |
12.800 |
-2.571 |
C6H5CHO |
benzaldehyde |
10.235 |
12.800 |
-2.565 |
C5H11Cl |
Pentane, 1-chloro- |
9.436 |
12.000 |
-2.564 |
CS2 |
Carbon disulfide |
6.272 |
8.749 |
-2.476 |
CS2 |
Carbon disulfide |
6.277 |
8.749 |
-2.472 |
BBr3 |
Boron tribromide |
8.928 |
11.351 |
-2.423 |
CH2CHCHCH2 |
1,3-Butadiene |
6.466 |
8.881 |
-2.415 |
CH3CHBrCH3 |
i-propyl bromide |
7.216 |
9.600 |
-2.384 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.018 |
8.401 |
-2.383 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.348 |
13.729 |
-2.381 |
HCCCl |
Chloroacetylene |
3.691 |
6.070 |
-2.379 |
CH2Br2 |
dibromomethane |
6.304 |
8.680 |
-2.376 |
CHCl3 |
Chloroform |
5.755 |
8.129 |
-2.374 |
CH2Br2 |
dibromomethane |
6.306 |
8.680 |
-2.374 |
CHCl3 |
Chloroform |
5.757 |
8.129 |
-2.373 |
CH2Cl2 |
Methylene chloride |
4.298 |
6.659 |
-2.361 |
CHClCCl2 |
Trichloroethylene |
7.391 |
9.751 |
-2.360 |
CH2Cl2 |
Methylene chloride |
4.302 |
6.659 |
-2.357 |
C8H18 |
Octane |
12.892 |
15.239 |
-2.347 |
CFCl3 |
Trichloromonofluoromethane |
5.922 |
8.249 |
-2.327 |
As4 |
Arsenic tetramer |
14.973 |
17.293 |
-2.320 |
As4 |
Arsenic tetramer |
14.977 |
17.293 |
-2.317 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.752 |
8.030 |
-2.278 |
C5H12 |
Propane, 2,2-dimethyl- |
7.971 |
10.240 |
-2.268 |
C12H10 |
biphenyl |
17.373 |
19.640 |
-2.267 |
C2H3Br |
vinyl bromide |
5.327 |
7.590 |
-2.263 |
C6H5OH |
phenol |
8.675 |
10.909 |
-2.235 |
C6H5NH2 |
aniline |
9.357 |
11.581 |
-2.224 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.927 |
8.150 |
-2.223 |
C6H5Cl |
chlorobenzene |
9.643 |
11.861 |
-2.218 |
Si2H6 |
disilane |
7.196 |
9.410 |
-2.214 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.982 |
8.161 |
-2.178 |
C6H12 |
hex-1-ene |
9.482 |
11.650 |
-2.168 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.834 |
8.000 |
-2.166 |
CHFCl2 |
fluorodichloromethane |
4.464 |
6.611 |
-2.146 |
C6H5F |
Fluorobenzene |
8.086 |
10.200 |
-2.114 |
C7H16 |
heptane |
11.275 |
13.371 |
-2.095 |
C6H10 |
1-Hexyne |
8.807 |
10.900 |
-2.094 |
C6H12 |
Cyclohexane |
8.912 |
11.000 |
-2.088 |
C5H5N |
Pyridine |
7.413 |
9.493 |
-2.080 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.801 |
9.879 |
-2.078 |
C10H16 |
adamantane |
13.855 |
15.930 |
-2.075 |
C2H3Cl |
Ethene, chloro- |
4.337 |
6.410 |
-2.073 |
C6H4O2 |
parabenzoquinone |
9.158 |
11.229 |
-2.071 |
C2H6O2S |
Dimethyl sulfone |
6.337 |
8.401 |
-2.064 |
C6H5CH3 |
toluene |
9.812 |
11.861 |
-2.049 |
CCl2O |
Phosgene |
4.743 |
6.790 |
-2.047 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.787 |
7.830 |
-2.043 |
BeH2 |
beryllium dihydride |
2.304 |
4.340 |
-2.036 |
C4H4N2O2 |
Uracil |
8.061 |
10.090 |
-2.029 |
C3H7OC3H7 |
di-n-propyl ether |
10.200 |
12.219 |
-2.019 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.992 |
8.000 |
-2.008 |
C6H10O |
cyclohexanone |
9.079 |
11.061 |
-1.982 |
C5H12O |
Propane, 1-ethoxy- |
8.703 |
10.680 |
-1.977 |
CH3CH2Cl |
Ethyl chloride |
4.619 |
6.590 |
-1.971 |
CH3SCH3 |
Dimethyl sulfide |
5.580 |
7.550 |
-1.970 |
CH3SCH3 |
Dimethyl sulfide |
5.590 |
7.550 |
-1.960 |
C6H12 |
Cyclohexane |
9.047 |
11.000 |
-1.953 |
C4H5N |
Pyrrole |
5.988 |
7.940 |
-1.952 |
C6H5NO2 |
Nitrobenzene |
10.310 |
12.259 |
-1.950 |
C6H14 |
Hexane |
9.687 |
11.630 |
-1.943 |
C6H6 |
Benzene |
8.017 |
9.959 |
-1.943 |
C6H6 |
Benzene |
8.017 |
9.959 |
-1.942 |
C3H7OC3H7 |
di-n-propyl ether |
10.278 |
12.219 |
-1.941 |
Cl2 |
Chlorine diatomic |
2.677 |
4.610 |
-1.933 |
C5H10 |
2-Pentene, (E)- |
7.933 |
9.839 |
-1.906 |
C5H10O |
3-Pentanone |
8.032 |
9.930 |
-1.898 |
C2H8N2 |
Ethylenediamine |
5.313 |
7.200 |
-1.887 |
CH3CH2SH |
ethanethiol |
5.504 |
7.380 |
-1.876 |
N2O4 |
Dinitrogen tetroxide |
4.626 |
6.495 |
-1.869 |
CH2CHCH2CH2CH3 |
1-pentene |
7.781 |
9.650 |
-1.869 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.634 |
6.499 |
-1.865 |
N2O4 |
Dinitrogen tetroxide |
4.630 |
6.495 |
-1.865 |
C3H8O2 |
Methane, dimethoxy- |
5.839 |
7.700 |
-1.861 |
C2H4S |
Thiirane |
5.058 |
6.910 |
-1.852 |
CH3CH2SH |
ethanethiol |
5.530 |
7.380 |
-1.849 |
C5H11N |
Piperidine |
8.471 |
10.320 |
-1.848 |
CH3CH2SH |
ethanethiol |
5.532 |
7.380 |
-1.848 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.929 |
7.769 |
-1.840 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.661 |
6.499 |
-1.839 |
CH3CH2CH2Br |
n-propyl bromide |
7.233 |
9.070 |
-1.837 |
CH3CH2CH2CN |
Butanenitrile |
6.563 |
8.400 |
-1.837 |
C5H10O |
2-Pentanone |
8.093 |
9.930 |
-1.836 |
C5H10O |
2-Pentanone |
8.094 |
9.930 |
-1.836 |
CF2Cl2 |
difluorodichloromethane |
4.545 |
6.370 |
-1.826 |
CHCCH2CH3 |
1-Butyne |
5.585 |
7.410 |
-1.825 |
CF2Cl2 |
difluorodichloromethane |
4.552 |
6.370 |
-1.819 |
CH2ClCH2OH |
2-Chloroethanol |
5.074 |
6.880 |
-1.806 |
C3H4N2 |
1H-Pyrazole |
5.425 |
7.230 |
-1.805 |
C4H4O |
Furan |
5.434 |
7.230 |
-1.796 |
C4H4O |
Furan |
5.434 |
7.230 |
-1.796 |
C5H11N |
Piperidine |
8.528 |
10.320 |
-1.791 |
C4H10O |
Methyl propyl ether |
7.069 |
8.860 |
-1.791 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.181 |
7.969 |
-1.788 |
C5H12 |
Pentane |
8.091 |
9.879 |
-1.788 |
NH2CH2CH2CH3 |
1-Propanamine |
5.922 |
7.700 |
-1.778 |
CH2CHCH2CH2CH3 |
1-pentene |
7.876 |
9.650 |
-1.773 |
C5H8O |
Cyclopentanone |
7.500 |
9.250 |
-1.750 |
C5H10 |
Cyclopentane |
7.436 |
9.170 |
-1.734 |
BrCN |
Cyanogen bromide |
4.093 |
5.824 |
-1.731 |
BrCN |
Cyanogen bromide |
4.093 |
5.824 |
-1.731 |
Br2 |
Bromine diatomic |
4.718 |
6.431 |
-1.713 |
Br2 |
Bromine diatomic |
4.722 |
6.431 |
-1.709 |
S |
Sulfur atom |
1.192 |
2.900 |
-1.708 |
CH3COCH2CH3 |
2-Butanone |
6.500 |
8.190 |
-1.690 |
C2H5Br |
Ethyl bromide |
5.596 |
7.280 |
-1.684 |
CH3COCH2CH3 |
2-Butanone |
6.513 |
8.190 |
-1.677 |
CHOCHCHCH3 |
2-Butenal |
6.824 |
8.500 |
-1.676 |
CH3Br |
methyl bromide |
3.934 |
5.610 |
-1.676 |
C3H4N2 |
1H-Imidazole |
5.414 |
7.090 |
-1.676 |
C2H5Br |
Ethyl bromide |
5.607 |
7.280 |
-1.674 |
CH3Br |
methyl bromide |
3.937 |
5.610 |
-1.673 |
H2Se |
Hydrogen selenide |
3.100 |
4.770 |
-1.670 |
C3H8O2 |
Methane, dimethoxy- |
6.031 |
7.700 |
-1.669 |
C4H4S |
Thiophene |
7.345 |
9.010 |
-1.665 |
C6H5CN |
phenyl cyanide |
10.323 |
11.981 |
-1.658 |
C4H6O2 |
2,3-Butanedione |
6.552 |
8.201 |
-1.649 |
C4H6O2 |
2,3-Butanedione |
6.556 |
8.201 |
-1.644 |
C4H6O2 |
2,3-Butanedione |
6.556 |
8.201 |
-1.644 |
C3H8O3 |
1,2,3-Propanetriol |
6.227 |
7.860 |
-1.633 |
C2H5SC2H5 |
Diethyl sulfide |
8.917 |
10.549 |
-1.632 |
C3H7NO |
dimethylformamide |
6.178 |
7.809 |
-1.631 |
C3H7NO |
dimethylformamide |
6.179 |
7.809 |
-1.631 |
C4H10O |
2-Butanol, (.+/-.)- |
6.942 |
8.570 |
-1.627 |
CHOCH2CH2CH3 |
Butanal |
6.563 |
8.180 |
-1.617 |
C4H2 |
Diacetylene |
5.195 |
6.811 |
-1.616 |
CH3CCCH3 |
2-Butyne |
5.866 |
7.480 |
-1.614 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.270 |
7.880 |
-1.611 |
CH2CHCHO |
Acrolein |
4.771 |
6.379 |
-1.609 |
C4H10O |
Ethoxy ethane |
7.126 |
8.730 |
-1.604 |
CH3CCH |
propyne |
3.951 |
5.550 |
-1.599 |
C4H10O |
Ethoxy ethane |
7.132 |
8.730 |
-1.598 |
C4H10O |
1-Butanol |
6.972 |
8.570 |
-1.598 |
CH3CCH |
propyne |
3.955 |
5.550 |
-1.595 |
C4H10O |
1-Butanol |
6.981 |
8.570 |
-1.588 |
C3H5Cl |
1-Propene, 3-chloro- |
5.816 |
7.400 |
-1.585 |
CH3CH2COOH |
Propanoic Acid |
5.378 |
6.960 |
-1.583 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.425 |
8.000 |
-1.575 |
P4 |
Phosphorus tetramer |
12.015 |
13.589 |
-1.573 |
CH2CHCH2CH3 |
1-Butene |
6.259 |
7.830 |
-1.571 |
C4H8O2 |
Ethyl acetate |
7.053 |
8.620 |
-1.567 |
C3H7ONO |
Propyl nitrite |
6.949 |
8.500 |
-1.551 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.046 |
9.591 |
-1.544 |
CH3CH2CH2CH3 |
Butane |
6.478 |
8.020 |
-1.542 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.518 |
8.049 |
-1.531 |
CH3CH(CH3)CH3 |
Isobutane |
6.494 |
8.009 |
-1.515 |
CH3CH2CH2CH3 |
Butane |
6.520 |
8.020 |
-1.499 |
CH3CH2NH2 |
Ethylamine |
4.377 |
5.870 |
-1.493 |
CF3Br |
Bromotrifluoromethane |
4.159 |
5.650 |
-1.491 |
C4H8O2 |
1,4-Dioxane |
6.943 |
8.430 |
-1.488 |
CF3Br |
Bromotrifluoromethane |
4.163 |
5.650 |
-1.487 |
C3F8 |
perfluoropropane |
5.042 |
6.525 |
-1.483 |
SiH4 |
Silane |
3.300 |
4.777 |
-1.478 |
AsH3 |
Arsine |
3.990 |
5.468 |
-1.478 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.409 |
7.880 |
-1.472 |
SiH4 |
Silane |
3.307 |
4.777 |
-1.470 |
PF3 |
Phosphorus trifluoride |
2.945 |
4.414 |
-1.469 |
H2S |
Hydrogen sulfide |
2.162 |
3.631 |
-1.469 |
H2S |
Hydrogen sulfide |
2.162 |
3.631 |
-1.468 |
CH2CHCHO |
Acrolein |
4.918 |
6.379 |
-1.461 |
CH2CHCHO |
Acrolein |
4.920 |
6.379 |
-1.460 |
C3H7ONO |
Propyl nitrite |
7.043 |
8.500 |
-1.457 |
CH3Cl |
Methyl chloride |
2.967 |
4.416 |
-1.449 |
CH3Cl |
Methyl chloride |
2.970 |
4.416 |
-1.446 |
CF3Cl |
Methane, chlorotrifluoro- |
3.212 |
4.650 |
-1.438 |
CF3Cl |
Methane, chlorotrifluoro- |
3.212 |
4.650 |
-1.438 |
C4H5N |
(E)-2-Butenenitrile |
6.771 |
8.201 |
-1.430 |
OCS |
Carbonyl sulfide |
3.670 |
5.090 |
-1.420 |
OCS |
Carbonyl sulfide |
3.672 |
5.090 |
-1.419 |
C2H6O2 |
1,2-Ethanediol |
4.293 |
5.710 |
-1.417 |
CH2FCl |
fluorochloromethane |
3.099 |
4.509 |
-1.411 |
HBr |
hydrogen bromide |
2.228 |
3.616 |
-1.388 |
CH3COOCH3 |
methyl acetate |
5.437 |
6.811 |
-1.373 |
CH2CO |
Ketene |
3.033 |
4.400 |
-1.367 |
CH2CO |
Ketene |
3.034 |
4.400 |
-1.366 |
HCOOC2H5 |
Ethyl formate |
5.517 |
6.880 |
-1.364 |
CH3CH2CHO |
Propanal |
5.004 |
6.350 |
-1.345 |
CH2CHCH3 |
Propene |
4.646 |
5.990 |
-1.344 |
CH2CHCH3 |
Propene |
4.652 |
5.990 |
-1.338 |
C2H2 |
Acetylene |
2.160 |
3.487 |
-1.327 |
C2H2 |
Acetylene |
2.162 |
3.487 |
-1.324 |
CH3CONH2 |
Acetamide |
4.353 |
5.670 |
-1.317 |
C3H6O3 |
1,3,5-Trioxane |
5.709 |
7.020 |
-1.310 |
CH3SH |
Methanethiol |
3.879 |
5.186 |
-1.307 |
CH3SH |
Methanethiol |
3.881 |
5.186 |
-1.305 |
CH3COCH3 |
Acetone |
4.984 |
6.270 |
-1.286 |
CH3COCH3 |
Acetone |
4.985 |
6.270 |
-1.285 |
SeF6 |
Selenium hexafluoride |
4.037 |
5.320 |
-1.282 |
CH3COOH |
Acetic acid |
3.867 |
5.149 |
-1.282 |
CH3COCH3 |
Acetone |
4.990 |
6.270 |
-1.280 |
C2H5CN |
ethyl cyanide |
4.961 |
6.240 |
-1.279 |
C2H5CN |
ethyl cyanide |
4.963 |
6.240 |
-1.277 |
N2H4 |
Hydrazine |
2.193 |
3.460 |
-1.267 |
C3H7OH |
1-Propanol |
5.403 |
6.670 |
-1.267 |
HCl |
Hydrogen chloride |
1.256 |
2.515 |
-1.259 |
HCl |
Hydrogen chloride |
1.256 |
2.515 |
-1.259 |
CH3OCH3 |
Dimethyl ether |
3.902 |
5.160 |
-1.258 |
CHF2Cl |
difluorochloromethane |
3.182 |
4.440 |
-1.258 |
C3H7OH |
1-Propanol |
5.415 |
6.670 |
-1.255 |
CH3OCH3 |
Dimethyl ether |
3.905 |
5.160 |
-1.255 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.418 |
6.670 |
-1.252 |
C3H6 |
Cyclopropane |
4.392 |
5.640 |
-1.248 |
C3H6 |
Cyclopropane |
4.397 |
5.640 |
-1.243 |
CH3CH2OH |
Ethanol |
3.878 |
5.112 |
-1.234 |
CH3CH2OH |
Ethanol |
3.883 |
5.112 |
-1.229 |
C2H4 |
Ethylene |
2.961 |
4.188 |
-1.226 |
C2H4 |
Ethylene |
2.961 |
4.188 |
-1.226 |
PH3 |
Phosphine |
3.038 |
4.237 |
-1.199 |
C2N2 |
Cyanogen |
3.817 |
5.015 |
-1.197 |
CHONH2 |
formamide |
2.883 |
4.080 |
-1.197 |
PH3 |
Phosphine |
3.041 |
4.237 |
-1.196 |
CHONH2 |
formamide |
2.884 |
4.080 |
-1.196 |
CH2CCH2 |
allene |
4.515 |
5.690 |
-1.175 |
CH2CCH2 |
allene |
4.516 |
5.690 |
-1.174 |
C2F6 |
hexafluoroethane |
3.509 |
4.668 |
-1.159 |
CH3OCHO |
methyl formate |
3.894 |
5.050 |
-1.156 |
CF3CHF2 |
pentafluoroethane |
3.469 |
4.623 |
-1.154 |
CH3NO2 |
Methane, nitro- |
3.659 |
4.800 |
-1.141 |
O3 |
Ozone |
1.945 |
3.079 |
-1.134 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.445 |
4.549 |
-1.105 |
N(CH3)3 |
Trimethylamine |
6.003 |
7.076 |
-1.073 |
C2H4O |
Ethylene oxide |
3.362 |
4.431 |
-1.068 |
C2H4O |
Ethylene oxide |
3.369 |
4.431 |
-1.062 |
SO2 |
Sulfur dioxide |
2.825 |
3.882 |
-1.057 |
SO2 |
Sulfur dioxide |
2.826 |
3.882 |
-1.057 |
CH3COCH3 |
Acetone |
5.224 |
6.270 |
-1.046 |
CH3NHCH3 |
Dimethylamine |
4.411 |
5.447 |
-1.037 |
SO3 |
Sulfur trioxide |
3.263 |
4.297 |
-1.034 |
SO3 |
Sulfur trioxide |
3.266 |
4.297 |
-1.032 |
SF6 |
Sulfur Hexafluoride |
3.468 |
4.490 |
-1.022 |
SF6 |
Sulfur Hexafluoride |
3.469 |
4.490 |
-1.021 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.405 |
4.400 |
-0.995 |
C3H8 |
Propane |
4.960 |
5.921 |
-0.962 |
C3H8 |
Propane |
4.961 |
5.921 |
-0.960 |
CH3NH2 |
methyl amine |
2.794 |
3.754 |
-0.960 |
CH3NH2 |
methyl amine |
2.795 |
3.754 |
-0.958 |
F2SO |
Thionyl Fluoride |
2.970 |
3.927 |
-0.957 |
B2H6 |
Diborane |
4.165 |
5.115 |
-0.950 |
HCOOH |
Formic acid |
2.370 |
3.319 |
-0.950 |
HCOOH |
Formic acid |
2.371 |
3.319 |
-0.948 |
B2H6 |
Diborane |
4.178 |
5.115 |
-0.937 |
C3F6 |
hexafluoropropene |
4.903 |
5.838 |
-0.935 |
GeF4 |
Germanium tetrafluoride |
3.121 |
4.050 |
-0.929 |
GeF4 |
Germanium tetrafluoride |
3.124 |
4.050 |
-0.926 |
NO2 |
Nitrogen dioxide |
1.985 |
2.910 |
-0.925 |
NO2 |
Nitrogen dioxide |
1.986 |
2.910 |
-0.924 |
CH3OH |
Methyl alcohol |
2.303 |
3.210 |
-0.907 |
HCOOH |
Formic acid |
2.413 |
3.319 |
-0.906 |
CH3OH |
Methyl alcohol |
2.306 |
3.210 |
-0.904 |
NH3 |
Ammonia |
1.200 |
2.103 |
-0.903 |
NH3 |
Ammonia |
1.201 |
2.103 |
-0.902 |
CH3CN |
Acetonitrile |
3.390 |
4.280 |
-0.890 |
C6F6 |
hexafluorobenzene |
8.691 |
9.580 |
-0.889 |
CH3CN |
Acetonitrile |
3.392 |
4.280 |
-0.888 |
C2H6 |
Ethane |
3.344 |
4.226 |
-0.882 |
SiF4 |
Silicon tetrafluoride |
2.449 |
3.319 |
-0.870 |
N2O |
Nitrous oxide |
2.128 |
2.998 |
-0.869 |
N2O |
Nitrous oxide |
2.129 |
2.998 |
-0.868 |
NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.864 |
NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.863 |
HCN |
Hydrogen cyanide |
1.747 |
2.593 |
-0.846 |
HCN |
Hydrogen cyanide |
1.747 |
2.593 |
-0.846 |
CHF3 |
Methane, trifluoro- |
1.957 |
2.801 |
-0.843 |
CHF3 |
Methane, trifluoro- |
1.958 |
2.801 |
-0.842 |
CF4 |
Carbon tetrafluoride |
1.987 |
2.824 |
-0.837 |
H2CO |
Formaldehyde |
1.933 |
2.770 |
-0.836 |
H2CO |
Formaldehyde |
1.934 |
2.770 |
-0.836 |
CH2F2 |
Methane, difluoro- |
1.928 |
2.761 |
-0.832 |
CH2F2 |
Methane, difluoro- |
1.930 |
2.761 |
-0.831 |
C5H8 |
Spiropentane |
7.229 |
8.049 |
-0.820 |
C2H6 |
Ethane |
3.408 |
4.226 |
-0.818 |
C2H6 |
Ethane |
3.413 |
4.226 |
-0.813 |
C3H2N2 |
Malononitrile |
4.992 |
5.790 |
-0.797 |
CH3CHO |
Acetaldehyde |
3.501 |
4.278 |
-0.777 |
CH3CHO |
Acetaldehyde |
3.503 |
4.278 |
-0.775 |
BF3 |
Borane, trifluoro- |
1.660 |
2.420 |
-0.760 |
H2O |
Water |
0.744 |
1.501 |
-0.757 |
H2O |
Water |
0.744 |
1.501 |
-0.757 |
C5H12 |
Butane, 2-methyl- |
8.024 |
8.770 |
-0.746 |
PF5 |
Phosphorus pentafluoride |
2.913 |
3.650 |
-0.737 |
PF5 |
Phosphorus pentafluoride |
2.915 |
3.650 |
-0.734 |
C2H5F |
fluoroethane |
3.440 |
4.164 |
-0.724 |
CO2 |
Carbon dioxide |
1.841 |
2.507 |
-0.666 |
CO2 |
Carbon dioxide |
1.841 |
2.507 |
-0.666 |
CH3F |
Methyl fluoride |
1.895 |
2.540 |
-0.645 |
CH3F |
Methyl fluoride |
1.897 |
2.540 |
-0.643 |
B3N3H6 |
borazine |
7.372 |
8.000 |
-0.628 |
GeH4 |
Germane |
4.156 |
4.770 |
-0.614 |
GeH4 |
Germane |
4.157 |
4.770 |
-0.613 |
CH4 |
Methane |
1.845 |
2.448 |
-0.603 |
CH4 |
Methane |
1.846 |
2.448 |
-0.602 |
FCN |
Cyanogen fluoride |
1.951 |
2.550 |
-0.599 |
O2 |
Oxygen diatomic |
0.969 |
1.562 |
-0.593 |
O2 |
Oxygen diatomic |
0.969 |
1.562 |
-0.592 |
NO |
Nitric oxide |
1.131 |
1.698 |
-0.568 |
CO |
Carbon monoxide |
1.420 |
1.953 |
-0.533 |
O2 |
Oxygen diatomic |
1.037 |
1.562 |
-0.525 |
O2 |
Oxygen diatomic |
1.037 |
1.562 |
-0.525 |
N2 |
Nitrogen diatomic |
1.274 |
1.710 |
-0.436 |
N2 |
Nitrogen diatomic |
1.275 |
1.710 |
-0.435 |
HF |
Hydrogen fluoride |
0.412 |
0.800 |
-0.388 |
HF |
Hydrogen fluoride |
0.412 |
0.800 |
-0.388 |
F2 |
Fluorine diatomic |
0.776 |
1.160 |
-0.385 |
F2 |
Fluorine diatomic |
0.777 |
1.160 |
-0.384 |
CO |
Carbon monoxide |
1.569 |
1.953 |
-0.384 |
N2 |
Nitrogen diatomic |
1.938 |
1.710 |
0.228 |
C10H8 |
Azulene |
15.928 |
15.520 |
0.408 |
C10H8 |
Azulene |
15.929 |
15.520 |
0.409 |
MgO |
magnesium oxide |
7.621 |
1.750 |
5.871 |
CaO |
Calcium monoxide |
13.347 |
2.841 |
10.507 |
CaO |
Calcium monoxide |
13.412 |
2.841 |
10.571 |
K |
Potassium atom |
54.016 |
43.400 |
10.616 |