species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.801 |
|
|
C60 |
Buckminsterfullerene |
67.423 |
79.000 |
-11.577 |
NaLi |
lithium sodium |
34.001 |
39.999 |
-5.999 |
NaLi |
lithium sodium |
34.001 |
39.999 |
-5.999 |
C16H10 |
Pyrene |
24.494 |
29.720 |
-5.226 |
C6H5Br |
bromobenzene |
9.681 |
14.700 |
-5.019 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.547 |
12.499 |
-4.952 |
CHBr3 |
bromoform |
7.055 |
11.840 |
-4.785 |
SiH3Cl |
chlorosilane |
4.493 |
9.113 |
-4.621 |
SiH3Cl |
chlorosilane |
4.497 |
9.113 |
-4.617 |
C14H10 |
Anthracene |
22.172 |
26.700 |
-4.528 |
ClF3 |
Chlorine trifluoride |
3.174 |
7.483 |
-4.310 |
ClF3 |
Chlorine trifluoride |
3.300 |
7.483 |
-4.184 |
TiCl4 |
Titanium tetrachloride |
10.835 |
15.001 |
-4.166 |
CSe2 |
Carbon diselenide |
7.108 |
11.269 |
-4.162 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.921 |
10.000 |
-4.079 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.021 |
10.000 |
-3.979 |
BBr3 |
Boron tribromide |
7.381 |
11.351 |
-3.969 |
C24H12 |
Coronene |
38.687 |
42.499 |
-3.813 |
CH2Br2 |
dibromomethane |
4.886 |
8.680 |
-3.794 |
CH2Br2 |
dibromomethane |
4.886 |
8.680 |
-3.794 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.638 |
11.301 |
-3.663 |
PBr3 |
Phosphorus tribromide |
10.765 |
14.380 |
-3.615 |
HI |
Hydrogen iodide |
1.940 |
5.453 |
-3.513 |
HI |
Hydrogen iodide |
1.940 |
5.453 |
-3.513 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.125 |
15.610 |
-3.485 |
Xe |
Xenon atom |
0.545 |
4.005 |
-3.460 |
CH3I |
methyl iodide |
3.919 |
7.325 |
-3.406 |
CH3I |
methyl iodide |
3.919 |
7.325 |
-3.406 |
C10H8 |
naphthalene |
14.009 |
17.400 |
-3.391 |
C10H8 |
naphthalene |
14.009 |
17.400 |
-3.391 |
Br2 |
Bromine diatomic |
3.080 |
6.431 |
-3.351 |
Br2 |
Bromine diatomic |
3.080 |
6.431 |
-3.351 |
CH3CHBrCH3 |
i-propyl bromide |
6.386 |
9.600 |
-3.214 |
C10H22 |
Decane |
15.916 |
19.100 |
-3.184 |
C2H3Br |
vinyl bromide |
4.407 |
7.590 |
-3.183 |
BCl3 |
Borane, trichloro- |
5.523 |
8.700 |
-3.177 |
BCl3 |
Borane, trichloro- |
5.524 |
8.700 |
-3.176 |
C5H12O |
1-Pentanol |
8.444 |
11.581 |
-3.137 |
CH2CHCHCH2 |
1,3-Butadiene |
5.749 |
8.881 |
-3.131 |
C9H20 |
Nonane |
14.296 |
17.370 |
-3.074 |
GeCl4 |
Germanium Tetrachloride |
9.429 |
12.490 |
-3.062 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.835 |
17.886 |
-3.051 |
CS2 |
Carbon disulfide |
5.709 |
8.749 |
-3.040 |
CS2 |
Carbon disulfide |
5.710 |
8.749 |
-3.039 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.241 |
10.260 |
-3.020 |
C6H5CHCH2 |
Styrene |
11.484 |
14.409 |
-2.926 |
C6H5CHO |
benzaldehyde |
9.889 |
12.800 |
-2.911 |
C6H5CHO |
benzaldehyde |
9.889 |
12.800 |
-2.911 |
C6H5OCH3 |
Anisole |
10.239 |
13.100 |
-2.860 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.882 |
13.729 |
-2.847 |
HCCCl |
Chloroacetylene |
3.240 |
6.070 |
-2.830 |
Cl2CS |
Thiophosgene |
6.769 |
9.573 |
-2.803 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.324 |
10.120 |
-2.796 |
CHClCCl2 |
Trichloroethylene |
6.957 |
9.751 |
-2.793 |
CCl3CHO |
trichloroacetaldehyde |
7.714 |
10.500 |
-2.786 |
C6H15N |
triethylamine |
10.610 |
13.380 |
-2.770 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.262 |
8.030 |
-2.768 |
C5H11Cl |
Pentane, 1-chloro- |
9.278 |
12.000 |
-2.722 |
CCl4 |
Carbon tetrachloride |
7.284 |
10.002 |
-2.719 |
CCl4 |
Carbon tetrachloride |
7.284 |
10.002 |
-2.719 |
CH2CHCHCH2 |
1,3-Butadiene |
6.175 |
8.881 |
-2.706 |
CH3CH2CH2Br |
n-propyl bromide |
6.383 |
9.070 |
-2.687 |
C6H5Cl |
chlorobenzene |
9.178 |
11.861 |
-2.683 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.743 |
8.401 |
-2.657 |
BrCN |
Cyanogen bromide |
3.172 |
5.824 |
-2.652 |
BrCN |
Cyanogen bromide |
3.172 |
5.824 |
-2.652 |
AsCl3 |
Arsenous trichloride |
8.749 |
11.370 |
-2.621 |
C6H5NH2 |
aniline |
8.975 |
11.581 |
-2.605 |
CH3Br |
methyl bromide |
3.018 |
5.610 |
-2.592 |
CH3Br |
methyl bromide |
3.018 |
5.610 |
-2.592 |
CH2Cl2 |
Methylene chloride |
4.078 |
6.659 |
-2.581 |
CH2Cl2 |
Methylene chloride |
4.078 |
6.659 |
-2.581 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.580 |
8.150 |
-2.570 |
C8H18 |
Octane |
12.682 |
15.239 |
-2.557 |
C6H5OH |
phenol |
8.353 |
10.909 |
-2.557 |
C12H10 |
biphenyl |
17.091 |
19.640 |
-2.549 |
C2H5Br |
Ethyl bromide |
4.738 |
7.280 |
-2.543 |
C2H5Br |
Ethyl bromide |
4.738 |
7.280 |
-2.543 |
CHCl3 |
Chloroform |
5.642 |
8.129 |
-2.487 |
CHCl3 |
Chloroform |
5.643 |
8.129 |
-2.486 |
C5H12 |
Propane, 2,2-dimethyl- |
7.754 |
10.240 |
-2.486 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.522 |
8.000 |
-2.478 |
SiCl4 |
Silane, tetrachloro- |
8.803 |
11.269 |
-2.467 |
C6H4O2 |
parabenzoquinone |
8.763 |
11.229 |
-2.466 |
C5H5N |
Pyridine |
7.030 |
9.493 |
-2.464 |
CF3Br |
Bromotrifluoromethane |
3.197 |
5.650 |
-2.453 |
CF3Br |
Bromotrifluoromethane |
3.197 |
5.650 |
-2.453 |
HBr |
hydrogen bromide |
1.172 |
3.616 |
-2.444 |
HBr |
hydrogen bromide |
1.172 |
3.616 |
-2.444 |
C6H5CH3 |
toluene |
9.423 |
11.861 |
-2.438 |
CFCl3 |
Trichloromonofluoromethane |
5.823 |
8.249 |
-2.426 |
C6H12 |
hex-1-ene |
9.245 |
11.650 |
-2.405 |
C2H3Cl |
Ethene, chloro- |
4.005 |
6.410 |
-2.405 |
H2Se |
Hydrogen selenide |
2.367 |
4.770 |
-2.403 |
H2Se |
Hydrogen selenide |
2.367 |
4.770 |
-2.403 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.431 |
7.830 |
-2.399 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.786 |
8.161 |
-2.375 |
C6H6 |
Benzene |
7.603 |
9.959 |
-2.357 |
C6H6 |
Benzene |
7.603 |
9.959 |
-2.356 |
C4H5N |
Pyrrole |
5.597 |
7.940 |
-2.343 |
C4H5N |
Pyrrole |
5.597 |
7.940 |
-2.343 |
C6H10 |
1-Hexyne |
8.575 |
10.900 |
-2.326 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.560 |
9.879 |
-2.319 |
CHFCl2 |
fluorodichloromethane |
4.298 |
6.611 |
-2.312 |
C7H16 |
heptane |
11.074 |
13.371 |
-2.296 |
C6H12 |
Cyclohexane |
8.711 |
11.000 |
-2.289 |
C10H16 |
adamantane |
13.665 |
15.930 |
-2.265 |
C6H5NO2 |
Nitrobenzene |
10.011 |
12.259 |
-2.248 |
CCl2O |
Phosgene |
4.569 |
6.790 |
-2.220 |
Cl2 |
Chlorine diatomic |
2.413 |
4.610 |
-2.197 |
Cl2 |
Chlorine diatomic |
2.415 |
4.610 |
-2.195 |
CH3CH2Cl |
Ethyl chloride |
4.401 |
6.590 |
-2.189 |
C6H10O |
cyclohexanone |
8.894 |
11.061 |
-2.166 |
C6H12 |
Cyclohexane |
8.841 |
11.000 |
-2.159 |
PCl3 |
Phosphorus trichloride |
8.478 |
10.634 |
-2.156 |
C6H14 |
Hexane |
9.479 |
11.630 |
-2.150 |
C5H10 |
2-Pentene, (E)- |
7.694 |
9.839 |
-2.146 |
C3H4N2 |
1H-Pyrazole |
5.085 |
7.230 |
-2.145 |
CH2CHCH2CH2CH3 |
1-pentene |
7.510 |
9.650 |
-2.140 |
N2O4 |
Dinitrogen tetroxide |
4.356 |
6.495 |
-2.139 |
N2O4 |
Dinitrogen tetroxide |
4.356 |
6.495 |
-2.139 |
C3F8 |
perfluoropropane |
4.391 |
6.525 |
-2.134 |
CH3SCH3 |
Dimethyl sulfide |
5.422 |
7.550 |
-2.128 |
C4H4O |
Furan |
5.102 |
7.230 |
-2.128 |
C4H4O |
Furan |
5.102 |
7.230 |
-2.128 |
CH3SCH3 |
Dimethyl sulfide |
5.422 |
7.550 |
-2.128 |
C5H10O |
3-Pentanone |
7.803 |
9.930 |
-2.127 |
C5H10O |
3-Pentanone |
7.803 |
9.930 |
-2.127 |
C3H7OC3H7 |
di-n-propyl ether |
10.103 |
12.219 |
-2.117 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.418 |
6.499 |
-2.082 |
CHCCH2CH3 |
1-Butyne |
5.336 |
7.410 |
-2.074 |
CH3CH2CH2CN |
Butanenitrile |
6.326 |
8.400 |
-2.074 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.431 |
6.499 |
-2.068 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.933 |
8.000 |
-2.068 |
C2H8N2 |
Ethylenediamine |
5.135 |
7.200 |
-2.065 |
CH3CH2SH |
ethanethiol |
5.320 |
7.380 |
-2.059 |
CH3CH2SH |
ethanethiol |
5.320 |
7.380 |
-2.059 |
C2H4S |
Thiirane |
4.855 |
6.910 |
-2.055 |
C2H4S |
Thiirane |
4.855 |
6.910 |
-2.055 |
C6H5CN |
phenyl cyanide |
9.931 |
11.981 |
-2.050 |
CF2Cl2 |
difluorodichloromethane |
4.327 |
6.370 |
-2.044 |
CF2Cl2 |
difluorodichloromethane |
4.327 |
6.370 |
-2.043 |
P |
Phosphorus atom |
1.589 |
3.630 |
-2.041 |
CH3CH2SH |
ethanethiol |
5.341 |
7.380 |
-2.038 |
C5H12O |
Propane, 1-ethoxy- |
8.649 |
10.680 |
-2.031 |
C4H4S |
Thiophene |
6.985 |
9.010 |
-2.024 |
CH2CHCH2CH2CH3 |
1-pentene |
7.629 |
9.650 |
-2.020 |
C3H4N2 |
1H-Imidazole |
5.093 |
7.090 |
-1.997 |
C3H4N2 |
1H-Imidazole |
5.093 |
7.090 |
-1.997 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.784 |
7.769 |
-1.985 |
C5H12 |
Pentane |
7.894 |
9.879 |
-1.985 |
C3H7OC3H7 |
di-n-propyl ether |
10.237 |
12.219 |
-1.982 |
C5H11N |
Piperidine |
8.338 |
10.320 |
-1.981 |
CH2ClCH2OH |
2-Chloroethanol |
4.901 |
6.880 |
-1.979 |
C5H8O |
Cyclopentanone |
7.300 |
9.250 |
-1.950 |
NH2CH2CH2CH3 |
1-Propanamine |
5.754 |
7.700 |
-1.946 |
C4H6O2 |
2,3-Butanedione |
6.279 |
8.201 |
-1.922 |
C4H2 |
Diacetylene |
4.889 |
6.811 |
-1.921 |
C4H2 |
Diacetylene |
4.889 |
6.811 |
-1.921 |
C5H11N |
Piperidine |
8.410 |
10.320 |
-1.909 |
BeH2 |
beryllium dihydride |
2.433 |
4.340 |
-1.908 |
BeH2 |
beryllium dihydride |
2.433 |
4.340 |
-1.908 |
CH3COCH2CH3 |
2-Butanone |
6.291 |
8.190 |
-1.899 |
AsH3 |
Arsine |
3.570 |
5.468 |
-1.898 |
AsH3 |
Arsine |
3.570 |
5.468 |
-1.898 |
CHOCHCHCH3 |
2-Butenal |
6.608 |
8.500 |
-1.892 |
CH2CHCHO |
Acrolein |
4.504 |
6.379 |
-1.875 |
Si2H6 |
disilane |
7.543 |
9.410 |
-1.867 |
Si2H6 |
disilane |
7.543 |
9.410 |
-1.867 |
C4H10O |
Methyl propyl ether |
6.995 |
8.860 |
-1.865 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.025 |
7.880 |
-1.855 |
C4H6O2 |
2,3-Butanedione |
6.349 |
8.201 |
-1.852 |
CHOCH2CH2CH3 |
Butanal |
6.335 |
8.180 |
-1.845 |
C4H6O2 |
2,3-Butanedione |
6.367 |
8.201 |
-1.834 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.760 |
9.591 |
-1.831 |
OCS |
Carbonyl sulfide |
3.261 |
5.090 |
-1.829 |
C3H7NO |
dimethylformamide |
5.980 |
7.809 |
-1.829 |
C3H7NO |
dimethylformamide |
5.980 |
7.809 |
-1.829 |
OCS |
Carbonyl sulfide |
3.261 |
5.090 |
-1.829 |
CH3CCH |
propyne |
3.724 |
5.550 |
-1.826 |
CH3CCH |
propyne |
3.724 |
5.550 |
-1.826 |
CH2CHCH2CH3 |
1-Butene |
6.021 |
7.830 |
-1.810 |
CH2CHCH2CH3 |
1-Butene |
6.021 |
7.830 |
-1.810 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.258 |
8.049 |
-1.792 |
CH3CCCH3 |
2-Butyne |
5.697 |
7.480 |
-1.783 |
CF3Cl |
Methane, chlorotrifluoro- |
2.874 |
4.650 |
-1.776 |
CF3Cl |
Methane, chlorotrifluoro- |
2.874 |
4.650 |
-1.776 |
C4H10O |
2-Butanol, (.+/-.)- |
6.798 |
8.570 |
-1.772 |
CH3CH2COOH |
Propanoic Acid |
5.194 |
6.960 |
-1.766 |
CH2CHCHO |
Acrolein |
4.637 |
6.379 |
-1.743 |
CH2CHCHO |
Acrolein |
4.637 |
6.379 |
-1.742 |
CH3CH2CH2CH3 |
Butane |
6.280 |
8.020 |
-1.740 |
C2H5SC2H5 |
Diethyl sulfide |
8.816 |
10.549 |
-1.733 |
CH3CH(CH3)CH3 |
Isobutane |
6.286 |
8.009 |
-1.724 |
CH3CH(CH3)CH3 |
Isobutane |
6.286 |
8.009 |
-1.724 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.282 |
8.000 |
-1.719 |
C4H10O |
1-Butanol |
6.869 |
8.570 |
-1.701 |
PF3 |
Phosphorus trifluoride |
2.718 |
4.414 |
-1.696 |
CH3CH2CH2CH3 |
Butane |
6.331 |
8.020 |
-1.689 |
CH3CH2CH2CH3 |
Butane |
6.331 |
8.020 |
-1.689 |
CH3Cl |
Methyl chloride |
2.727 |
4.416 |
-1.689 |
CH3Cl |
Methyl chloride |
2.727 |
4.416 |
-1.689 |
CH3Cl |
Methyl chloride |
2.727 |
4.416 |
-1.689 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.200 |
7.880 |
-1.680 |
C4H5N |
(E)-2-Butenenitrile |
6.523 |
8.201 |
-1.677 |
H2S |
Hydrogen sulfide |
1.954 |
3.631 |
-1.676 |
H2S |
Hydrogen sulfide |
1.954 |
3.631 |
-1.676 |
H2S |
Hydrogen sulfide |
1.955 |
3.631 |
-1.675 |
C2F6 |
hexafluoroethane |
2.993 |
4.668 |
-1.675 |
C3H8O3 |
1,2,3-Propanetriol |
6.191 |
7.860 |
-1.669 |
CH2CO |
Ketene |
2.737 |
4.400 |
-1.663 |
CH2CO |
Ketene |
2.737 |
4.400 |
-1.662 |
C4H10O |
Ethoxy ethane |
7.074 |
8.730 |
-1.656 |
C4H10O |
Ethoxy ethane |
7.074 |
8.730 |
-1.655 |
C3H8O2 |
Methane, dimethoxy- |
6.045 |
7.700 |
-1.655 |
C4H8O2 |
Ethyl acetate |
6.967 |
8.620 |
-1.653 |
CH3CH2NH2 |
Ethylamine |
4.239 |
5.870 |
-1.630 |
CH2FCl |
fluorochloromethane |
2.906 |
4.509 |
-1.604 |
SeF6 |
Selenium hexafluoride |
3.737 |
5.320 |
-1.583 |
C2H2 |
Acetylene |
1.906 |
3.487 |
-1.581 |
C2H2 |
Acetylene |
1.906 |
3.487 |
-1.581 |
HCl |
Hydrogen chloride |
0.943 |
2.515 |
-1.572 |
HCl |
Hydrogen chloride |
0.943 |
2.515 |
-1.572 |
HCl |
Hydrogen chloride |
0.943 |
2.515 |
-1.571 |
CF3CHF2 |
pentafluoroethane |
3.056 |
4.623 |
-1.567 |
CH2CHCH3 |
Propene |
4.422 |
5.990 |
-1.567 |
CH2CHCH3 |
Propene |
4.423 |
5.990 |
-1.567 |
CH3CH2CHO |
Propanal |
4.786 |
6.350 |
-1.564 |
CH3CH2CHO |
Propanal |
4.786 |
6.350 |
-1.563 |
CH3CONH2 |
Acetamide |
4.110 |
5.670 |
-1.560 |
C2N2 |
Cyanogen |
3.484 |
5.015 |
-1.530 |
C2N2 |
Cyanogen |
3.484 |
5.015 |
-1.530 |
C3H7ONO |
Propyl nitrite |
6.985 |
8.500 |
-1.515 |
C2H5CN |
ethyl cyanide |
4.727 |
6.240 |
-1.513 |
C3H5Cl |
1-Propene, 3-chloro- |
5.891 |
7.400 |
-1.510 |
HCOOC2H5 |
Ethyl formate |
5.382 |
6.880 |
-1.498 |
CH3SH |
Methanethiol |
3.694 |
5.186 |
-1.493 |
CH3COOCH3 |
methyl acetate |
5.318 |
6.811 |
-1.492 |
CH3SH |
Methanethiol |
3.695 |
5.186 |
-1.492 |
CH3SH |
Methanethiol |
3.695 |
5.186 |
-1.492 |
CHF2Cl |
difluorochloromethane |
2.957 |
4.440 |
-1.483 |
C4H8O2 |
1,4-Dioxane |
6.950 |
8.430 |
-1.481 |
CH3COCH3 |
Acetone |
4.801 |
6.270 |
-1.469 |
CH3COCH3 |
Acetone |
4.801 |
6.270 |
-1.468 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.502 |
7.969 |
-1.467 |
C2H6O2 |
1,2-Ethanediol |
4.243 |
5.710 |
-1.467 |
CH2CCH2 |
allene |
4.226 |
5.690 |
-1.464 |
CH2CCH2 |
allene |
4.226 |
5.690 |
-1.464 |
C3H6 |
Cyclopropane |
4.184 |
5.640 |
-1.456 |
C3H6 |
Cyclopropane |
4.185 |
5.640 |
-1.455 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.095 |
4.549 |
-1.455 |
CH3COOH |
Acetic acid |
3.697 |
5.149 |
-1.453 |
C2H4 |
Ethylene |
2.741 |
4.188 |
-1.446 |
C2H4 |
Ethylene |
2.742 |
4.188 |
-1.446 |
C2H4 |
Ethylene |
2.742 |
4.188 |
-1.446 |
C3F6 |
hexafluoropropene |
4.418 |
5.838 |
-1.420 |
O3 |
Ozone |
1.661 |
3.079 |
-1.419 |
O3 |
Ozone |
1.661 |
3.079 |
-1.419 |
N2H4 |
Hydrazine |
2.044 |
3.460 |
-1.416 |
N2H4 |
Hydrazine |
2.044 |
3.460 |
-1.416 |
CHONH2 |
formamide |
2.664 |
4.080 |
-1.416 |
CHONH2 |
formamide |
2.664 |
4.080 |
-1.415 |
CHONH2 |
formamide |
2.664 |
4.080 |
-1.415 |
GeF4 |
Germanium tetrafluoride |
2.653 |
4.050 |
-1.397 |
GeF4 |
Germanium tetrafluoride |
2.655 |
4.050 |
-1.395 |
SiH4 |
Silane |
3.394 |
4.777 |
-1.383 |
CH3NO2 |
Methane, nitro- |
3.418 |
4.800 |
-1.381 |
SiH4 |
Silane |
3.396 |
4.777 |
-1.381 |
SiH4 |
Silane |
3.396 |
4.777 |
-1.381 |
CH3NO2 |
Methane, nitro- |
3.419 |
4.800 |
-1.381 |
C3H6O3 |
1,3,5-Trioxane |
5.639 |
7.020 |
-1.380 |
C3H6O3 |
1,3,5-Trioxane |
5.639 |
7.020 |
-1.380 |
As4 |
Arsenic tetramer |
15.913 |
17.293 |
-1.380 |
C3H7OH |
1-Propanol |
5.291 |
6.670 |
-1.378 |
C2H6O2S |
Dimethyl sulfone |
7.033 |
8.401 |
-1.367 |
C2H6O2S |
Dimethyl sulfone |
7.033 |
8.401 |
-1.367 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.303 |
6.670 |
-1.367 |
C3H7OH |
1-Propanol |
5.309 |
6.670 |
-1.361 |
C3H7ONO |
Propyl nitrite |
7.158 |
8.500 |
-1.342 |
CH3OCH3 |
Dimethyl ether |
3.825 |
5.160 |
-1.335 |
CH3OCH3 |
Dimethyl ether |
3.826 |
5.160 |
-1.334 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.075 |
4.400 |
-1.325 |
CH3CH2OH |
Ethanol |
3.794 |
5.112 |
-1.319 |
CH3CH2OH |
Ethanol |
3.794 |
5.112 |
-1.318 |
CH3OCHO |
methyl formate |
3.741 |
5.050 |
-1.310 |
C6F6 |
hexafluorobenzene |
8.291 |
9.580 |
-1.289 |
NO2 |
Nitrogen dioxide |
1.641 |
2.910 |
-1.269 |
NO2 |
Nitrogen dioxide |
1.641 |
2.910 |
-1.269 |
NO2 |
Nitrogen dioxide |
1.641 |
2.910 |
-1.269 |
CF4 |
Carbon tetrafluoride |
1.571 |
2.824 |
-1.254 |
N2O |
Nitrous oxide |
1.787 |
2.998 |
-1.211 |
N2O |
Nitrous oxide |
1.787 |
2.998 |
-1.211 |
N2O |
Nitrous oxide |
1.787 |
2.998 |
-1.211 |
N(CH3)3 |
Trimethylamine |
5.865 |
7.076 |
-1.211 |
C2H4O |
Ethylene oxide |
3.246 |
4.431 |
-1.185 |
C2H4O |
Ethylene oxide |
3.246 |
4.431 |
-1.184 |
PH3 |
Phosphine |
3.059 |
4.237 |
-1.177 |
PH3 |
Phosphine |
3.059 |
4.237 |
-1.177 |
PH3 |
Phosphine |
3.061 |
4.237 |
-1.176 |
SO2 |
Sulfur dioxide |
2.708 |
3.882 |
-1.175 |
SO2 |
Sulfur dioxide |
2.708 |
3.882 |
-1.175 |
CH3NHCH3 |
Dimethylamine |
4.293 |
5.447 |
-1.154 |
CHF3 |
Methane, trifluoro- |
1.652 |
2.801 |
-1.148 |
CHF3 |
Methane, trifluoro- |
1.653 |
2.801 |
-1.148 |
C3H8 |
Propane |
4.786 |
5.921 |
-1.135 |
C3H8 |
Propane |
4.786 |
5.921 |
-1.135 |
C3H8 |
Propane |
4.786 |
5.921 |
-1.135 |
GeH4 |
Germane |
3.639 |
4.770 |
-1.131 |
GeH4 |
Germane |
3.644 |
4.770 |
-1.126 |
HCOOH |
Formic acid |
2.196 |
3.319 |
-1.123 |
HCOOH |
Formic acid |
2.196 |
3.319 |
-1.123 |
HCOOH |
Formic acid |
2.196 |
3.319 |
-1.123 |
C3H2N2 |
Malononitrile |
4.670 |
5.790 |
-1.119 |
CH3CN |
Acetonitrile |
3.176 |
4.280 |
-1.104 |
CH3CN |
Acetonitrile |
3.176 |
4.280 |
-1.104 |
C5H8 |
Spiropentane |
6.946 |
8.049 |
-1.104 |
CH3NH2 |
methyl amine |
2.667 |
3.754 |
-1.087 |
CH3NH2 |
methyl amine |
2.667 |
3.754 |
-1.086 |
CH3NH2 |
methyl amine |
2.667 |
3.754 |
-1.086 |
NH3 |
Ammonia |
1.023 |
2.103 |
-1.080 |
NH3 |
Ammonia |
1.023 |
2.103 |
-1.080 |
NH3 |
Ammonia |
1.023 |
2.103 |
-1.079 |
HCOOH |
Formic acid |
2.256 |
3.319 |
-1.064 |
HCN |
Hydrogen cyanide |
1.550 |
2.593 |
-1.044 |
HCN |
Hydrogen cyanide |
1.550 |
2.593 |
-1.043 |
HCN |
Hydrogen cyanide |
1.550 |
2.593 |
-1.043 |
CH2F2 |
Methane, difluoro- |
1.723 |
2.761 |
-1.038 |
CH2F2 |
Methane, difluoro- |
1.723 |
2.761 |
-1.038 |
C2H6 |
Ethane |
3.195 |
4.226 |
-1.031 |
NF3 |
Nitrogen trifluoride |
1.798 |
2.810 |
-1.011 |
NF3 |
Nitrogen trifluoride |
1.801 |
2.810 |
-1.009 |
H2CO |
Formaldehyde |
1.765 |
2.770 |
-1.005 |
H2CO |
Formaldehyde |
1.765 |
2.770 |
-1.005 |
H2CO |
Formaldehyde |
1.765 |
2.770 |
-1.004 |
B2H6 |
Diborane |
4.129 |
5.115 |
-0.986 |
B2H6 |
Diborane |
4.129 |
5.115 |
-0.986 |
B2H6 |
Diborane |
4.130 |
5.115 |
-0.986 |
SiF4 |
Silicon tetrafluoride |
2.336 |
3.319 |
-0.983 |
CH3OH |
Methyl alcohol |
2.229 |
3.210 |
-0.981 |
CH3OH |
Methyl alcohol |
2.229 |
3.210 |
-0.981 |
CH3OH |
Methyl alcohol |
2.229 |
3.210 |
-0.980 |
F2SO |
Thionyl Fluoride |
2.960 |
3.927 |
-0.967 |
C5H12 |
Butane, 2-methyl- |
7.803 |
8.770 |
-0.966 |
C2H6 |
Ethane |
3.263 |
4.226 |
-0.963 |
C2H6 |
Ethane |
3.265 |
4.226 |
-0.961 |
C2H6 |
Ethane |
3.265 |
4.226 |
-0.961 |
BF3 |
Borane, trifluoro- |
1.462 |
2.420 |
-0.958 |
CH3CHO |
Acetaldehyde |
3.334 |
4.278 |
-0.944 |
CH3CHO |
Acetaldehyde |
3.334 |
4.278 |
-0.944 |
CO2 |
Carbon dioxide |
1.588 |
2.507 |
-0.920 |
CO2 |
Carbon dioxide |
1.588 |
2.507 |
-0.920 |
CO2 |
Carbon dioxide |
1.588 |
2.507 |
-0.920 |
SF6 |
Sulfur Hexafluoride |
3.599 |
4.490 |
-0.891 |
SF6 |
Sulfur Hexafluoride |
3.599 |
4.490 |
-0.891 |
C2H5F |
fluoroethane |
3.276 |
4.164 |
-0.888 |
PF5 |
Phosphorus pentafluoride |
2.784 |
3.650 |
-0.865 |
PF5 |
Phosphorus pentafluoride |
2.785 |
3.650 |
-0.865 |
H2O |
Water |
0.657 |
1.501 |
-0.845 |
H2O |
Water |
0.657 |
1.501 |
-0.844 |
FCN |
Cyanogen fluoride |
1.730 |
2.550 |
-0.820 |
NO |
Nitric oxide |
0.894 |
1.698 |
-0.804 |
NO |
Nitric oxide |
0.894 |
1.698 |
-0.804 |
NO |
Nitric oxide |
0.894 |
1.698 |
-0.804 |
CH3F |
Methyl fluoride |
1.757 |
2.540 |
-0.783 |
CH3F |
Methyl fluoride |
1.757 |
2.540 |
-0.783 |
CH3F |
Methyl fluoride |
1.757 |
2.540 |
-0.783 |
O2 |
Oxygen diatomic |
0.791 |
1.562 |
-0.771 |
O2 |
Oxygen diatomic |
0.791 |
1.562 |
-0.771 |
O2 |
Oxygen diatomic |
0.791 |
1.562 |
-0.771 |
SO3 |
Sulfur trioxide |
3.578 |
4.297 |
-0.720 |
SO3 |
Sulfur trioxide |
3.578 |
4.297 |
-0.719 |
CH4 |
Methane |
1.736 |
2.448 |
-0.712 |
CH4 |
Methane |
1.736 |
2.448 |
-0.712 |
CH4 |
Methane |
1.736 |
2.448 |
-0.712 |
F2 |
Fluorine diatomic |
0.472 |
1.160 |
-0.688 |
F2 |
Fluorine diatomic |
0.472 |
1.160 |
-0.688 |
CO |
Carbon monoxide |
1.270 |
1.953 |
-0.683 |
CO |
Carbon monoxide |
1.270 |
1.953 |
-0.683 |
N2 |
Nitrogen diatomic |
1.039 |
1.710 |
-0.671 |
N2 |
Nitrogen diatomic |
1.039 |
1.710 |
-0.671 |
N2 |
Nitrogen diatomic |
1.039 |
1.710 |
-0.671 |
N2 |
Nitrogen diatomic |
1.039 |
1.710 |
-0.671 |
B3N3H6 |
borazine |
7.432 |
8.000 |
-0.568 |
HF |
Hydrogen fluoride |
0.269 |
0.800 |
-0.532 |
HF |
Hydrogen fluoride |
0.269 |
0.800 |
-0.532 |
P4 |
Phosphorus tetramer |
13.108 |
13.589 |
-0.481 |
CO |
Carbon monoxide |
1.577 |
1.953 |
-0.376 |
C10H8 |
Azulene |
15.343 |
15.520 |
-0.177 |
N2 |
Nitrogen diatomic |
4.500 |
1.710 |
2.790 |
MgO |
magnesium oxide |
6.974 |
1.750 |
5.224 |
CaO |
Calcium monoxide |
13.070 |
2.841 |
10.230 |
CaO |
Calcium monoxide |
13.070 |
2.841 |
10.230 |