species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.704 |
|
|
C60 |
Buckminsterfullerene |
65.567 |
79.000 |
-13.432 |
C16H10 |
Pyrene |
24.026 |
29.720 |
-5.694 |
C6H5Br |
bromobenzene |
9.506 |
14.700 |
-5.194 |
C6H5Br |
bromobenzene |
9.506 |
14.700 |
-5.194 |
CHBr3 |
bromoform |
6.775 |
11.840 |
-5.065 |
CHBr3 |
bromoform |
6.775 |
11.840 |
-5.065 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.479 |
12.499 |
-5.020 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.479 |
12.499 |
-5.020 |
C14H10 |
Anthracene |
21.761 |
26.700 |
-4.939 |
SiH3Cl |
chlorosilane |
4.486 |
9.113 |
-4.627 |
C24H12 |
Coronene |
37.882 |
42.499 |
-4.617 |
TiCl4 |
Titanium tetrachloride |
10.487 |
15.001 |
-4.513 |
ClF3 |
Chlorine trifluoride |
2.974 |
7.483 |
-4.510 |
ClF3 |
Chlorine trifluoride |
3.142 |
7.483 |
-4.341 |
CSe2 |
Carbon diselenide |
6.945 |
11.269 |
-4.325 |
BBr3 |
Boron tribromide |
7.176 |
11.351 |
-4.175 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.935 |
10.000 |
-4.065 |
PBr3 |
Phosphorus tribromide |
10.355 |
14.380 |
-4.025 |
CH2Br2 |
dibromomethane |
4.726 |
8.680 |
-3.954 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.515 |
11.301 |
-3.785 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.516 |
11.301 |
-3.785 |
C10H8 |
naphthalene |
13.780 |
17.400 |
-3.620 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.060 |
15.610 |
-3.550 |
Br2 |
Bromine diatomic |
2.957 |
6.431 |
-3.474 |
Xe |
Xenon atom |
0.548 |
4.005 |
-3.457 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.513 |
17.886 |
-3.373 |
C10H22 |
Decane |
15.750 |
19.100 |
-3.349 |
BCl3 |
Borane, trichloro- |
5.421 |
8.700 |
-3.279 |
C2H3Br |
vinyl bromide |
4.345 |
7.590 |
-3.245 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.034 |
10.260 |
-3.227 |
C9H20 |
Nonane |
14.156 |
17.370 |
-3.214 |
C5H12O |
1-Pentanol |
8.377 |
11.581 |
-3.204 |
CH2CHCHCH2 |
1,3-Butadiene |
5.684 |
8.881 |
-3.196 |
CS2 |
Carbon disulfide |
5.632 |
8.749 |
-3.116 |
C6H5CHCH2 |
Styrene |
11.304 |
14.409 |
-3.105 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.649 |
13.729 |
-3.080 |
C6H5CHO |
benzaldehyde |
9.730 |
12.800 |
-3.070 |
C6H5OCH3 |
Anisole |
10.083 |
13.100 |
-3.017 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.127 |
10.120 |
-2.993 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.129 |
10.120 |
-2.991 |
CCl4 |
Carbon tetrachloride |
7.012 |
10.002 |
-2.990 |
CHClCCl2 |
Trichloroethylene |
6.775 |
9.751 |
-2.976 |
CHClCCl2 |
Trichloroethylene |
6.775 |
9.751 |
-2.975 |
Cl2CS |
Thiophosgene |
6.601 |
9.573 |
-2.972 |
AsCl3 |
Arsenous trichloride |
8.443 |
11.370 |
-2.927 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.158 |
8.030 |
-2.873 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.158 |
8.030 |
-2.872 |
C5H11Cl |
Pentane, 1-chloro- |
9.129 |
12.000 |
-2.871 |
HCCCl |
Chloroacetylene |
3.209 |
6.070 |
-2.861 |
C6H5Cl |
chlorobenzene |
9.016 |
11.861 |
-2.845 |
C6H5Cl |
chlorobenzene |
9.017 |
11.861 |
-2.844 |
C6H15N |
triethylamine |
10.539 |
13.380 |
-2.841 |
CCl3CHO |
trichloroacetaldehyde |
7.663 |
10.500 |
-2.838 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.567 |
8.401 |
-2.834 |
CH3CHBrCH3 |
i-propyl bromide |
6.807 |
9.600 |
-2.793 |
CH2CHCHCH2 |
1,3-Butadiene |
6.122 |
8.881 |
-2.759 |
C12H10 |
biphenyl |
16.898 |
19.640 |
-2.742 |
C6H5NH2 |
aniline |
8.850 |
11.581 |
-2.731 |
C6H5NH2 |
aniline |
8.850 |
11.581 |
-2.731 |
SiCl4 |
Silane, tetrachloro- |
8.551 |
11.269 |
-2.718 |
BrCN |
Cyanogen bromide |
3.108 |
5.824 |
-2.716 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.451 |
8.150 |
-2.699 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.452 |
8.150 |
-2.699 |
CH2Cl2 |
Methylene chloride |
3.968 |
6.659 |
-2.691 |
C6H5OH |
phenol |
8.222 |
10.909 |
-2.687 |
C6H5OH |
phenol |
8.223 |
10.909 |
-2.687 |
C8H18 |
Octane |
12.568 |
15.239 |
-2.671 |
CHCl3 |
Chloroform |
5.459 |
8.129 |
-2.670 |
CFCl3 |
Trichloromonofluoromethane |
5.589 |
8.249 |
-2.661 |
CFCl3 |
Trichloromonofluoromethane |
5.590 |
8.249 |
-2.659 |
C6H5F |
Fluorobenzene |
7.543 |
10.200 |
-2.657 |
CH3Br |
methyl bromide |
2.958 |
5.610 |
-2.652 |
C6H4O2 |
parabenzoquinone |
8.579 |
11.229 |
-2.650 |
C6H4O2 |
parabenzoquinone |
8.579 |
11.229 |
-2.650 |
C2H5Br |
Ethyl bromide |
4.669 |
7.280 |
-2.611 |
CF3Br |
Bromotrifluoromethane |
3.058 |
5.650 |
-2.592 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.421 |
8.000 |
-2.579 |
C5H5N |
Pyridine |
6.932 |
9.493 |
-2.561 |
C5H5N |
Pyridine |
6.934 |
9.493 |
-2.559 |
C6H5CH3 |
toluene |
9.315 |
11.861 |
-2.546 |
C5H12 |
Propane, 2,2-dimethyl- |
7.724 |
10.240 |
-2.515 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.322 |
7.830 |
-2.508 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.322 |
7.830 |
-2.508 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.667 |
8.161 |
-2.493 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.668 |
8.161 |
-2.493 |
C6H5NO2 |
Nitrobenzene |
9.776 |
12.259 |
-2.483 |
C6H12 |
hex-1-ene |
9.172 |
11.650 |
-2.479 |
N2O4 |
Dinitrogen tetroxide |
4.031 |
6.495 |
-2.464 |
C2H3Cl |
Ethene, chloro- |
3.952 |
6.410 |
-2.458 |
C6H6 |
Benzene |
7.503 |
9.959 |
-2.456 |
CHFCl2 |
fluorodichloromethane |
4.159 |
6.611 |
-2.451 |
HBr |
hydrogen bromide |
1.165 |
3.616 |
-2.450 |
CHFCl2 |
fluorodichloromethane |
4.161 |
6.611 |
-2.450 |
PCl3 |
Phosphorus trichloride |
8.205 |
10.634 |
-2.429 |
H2Se |
Hydrogen selenide |
2.348 |
4.770 |
-2.422 |
C4H5N |
Pyrrole |
5.522 |
7.940 |
-2.418 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.481 |
9.879 |
-2.398 |
C10H16 |
adamantane |
13.533 |
15.930 |
-2.397 |
C10H16 |
adamantane |
13.533 |
15.930 |
-2.397 |
C6H10 |
1-Hexyne |
8.511 |
10.900 |
-2.390 |
C7H16 |
heptane |
10.985 |
13.371 |
-2.386 |
CCl2O |
Phosgene |
4.413 |
6.790 |
-2.377 |
C6H12 |
Cyclohexane |
8.637 |
11.000 |
-2.363 |
C6H12 |
Cyclohexane |
8.638 |
11.000 |
-2.362 |
C3F8 |
perfluoropropane |
4.180 |
6.525 |
-2.344 |
C3F8 |
perfluoropropane |
4.180 |
6.525 |
-2.344 |
Cl2 |
Chlorine diatomic |
2.337 |
4.610 |
-2.273 |
C6H10O |
cyclohexanone |
8.794 |
11.061 |
-2.266 |
C6H10O |
cyclohexanone |
8.795 |
11.061 |
-2.266 |
CH3CH2CH2Br |
n-propyl bromide |
6.808 |
9.070 |
-2.262 |
CH3CH2Cl |
Ethyl chloride |
4.345 |
6.590 |
-2.245 |
C3H4N2 |
1H-Pyrazole |
4.989 |
7.230 |
-2.241 |
CF2Cl2 |
difluorodichloromethane |
4.142 |
6.370 |
-2.228 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.775 |
8.000 |
-2.226 |
C6H5CN |
phenyl cyanide |
9.758 |
11.981 |
-2.222 |
C6H5CN |
phenyl cyanide |
9.760 |
11.981 |
-2.221 |
C6H14 |
Hexane |
9.413 |
11.630 |
-2.216 |
CH3SCH3 |
Dimethyl sulfide |
5.336 |
7.550 |
-2.214 |
C6H12 |
Cyclohexane |
8.788 |
11.000 |
-2.212 |
C6H12 |
Cyclohexane |
8.788 |
11.000 |
-2.212 |
C4H4O |
Furan |
5.021 |
7.230 |
-2.209 |
C5H10O |
3-Pentanone |
7.725 |
9.930 |
-2.204 |
C3H7OC3H7 |
di-n-propyl ether |
10.028 |
12.219 |
-2.191 |
CH2CHCH2CH2CH3 |
1-pentene |
7.461 |
9.650 |
-2.189 |
C2H8N2 |
Ethylenediamine |
5.012 |
7.200 |
-2.188 |
C2H8N2 |
Ethylenediamine |
5.013 |
7.200 |
-2.187 |
C5H10 |
2-Pentene, (E)- |
7.671 |
9.839 |
-2.169 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.333 |
6.499 |
-2.166 |
C5H10O |
2-Pentanone |
7.782 |
9.930 |
-2.148 |
C5H10O |
2-Pentanone |
7.784 |
9.930 |
-2.146 |
C2H4S |
Thiirane |
4.773 |
6.910 |
-2.137 |
CH3CH2CH2CN |
Butanenitrile |
6.268 |
8.400 |
-2.132 |
C4H4S |
Thiophene |
6.879 |
9.010 |
-2.131 |
C4H4S |
Thiophene |
6.879 |
9.010 |
-2.130 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.371 |
6.499 |
-2.128 |
C5H12O |
Propane, 1-ethoxy- |
8.567 |
10.680 |
-2.113 |
CH3CH2SH |
ethanethiol |
5.268 |
7.380 |
-2.112 |
CHCCH2CH3 |
1-Butyne |
5.304 |
7.410 |
-2.106 |
P |
Phosphorus atom |
1.536 |
3.630 |
-2.094 |
C3H7OC3H7 |
di-n-propyl ether |
10.127 |
12.219 |
-2.092 |
CH3CH2SH |
ethanethiol |
5.288 |
7.380 |
-2.091 |
C3H4N2 |
1H-Imidazole |
5.016 |
7.090 |
-2.074 |
CH2CHCH2CH2CH3 |
1-pentene |
7.577 |
9.650 |
-2.073 |
CH2CHCH2CH2CH3 |
1-pentene |
7.577 |
9.650 |
-2.073 |
CH2ClCH2OH |
2-Chloroethanol |
4.822 |
6.880 |
-2.059 |
C5H8O |
Cyclopentanone |
7.211 |
9.250 |
-2.039 |
C5H11N |
Piperidine |
8.282 |
10.320 |
-2.038 |
C5H12 |
Pentane |
7.848 |
9.879 |
-2.031 |
C5H12 |
Pentane |
7.849 |
9.879 |
-2.030 |
C4H6O2 |
2,3-Butanedione |
6.180 |
8.201 |
-2.020 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.755 |
7.769 |
-2.015 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.755 |
7.769 |
-2.014 |
NH2CH2CH2CH3 |
1-Propanamine |
5.689 |
7.700 |
-2.011 |
As4 |
Arsenic tetramer |
15.304 |
17.293 |
-1.989 |
C5H10 |
Cyclopentane |
7.192 |
9.170 |
-1.978 |
C4H2 |
Diacetylene |
4.840 |
6.811 |
-1.970 |
C3H8O2 |
Methane, dimethoxy- |
5.737 |
7.700 |
-1.962 |
CH3COCH2CH3 |
2-Butanone |
6.231 |
8.190 |
-1.960 |
C5H11N |
Piperidine |
8.361 |
10.320 |
-1.959 |
C5H11N |
Piperidine |
8.361 |
10.320 |
-1.959 |
CH3COCH2CH3 |
2-Butanone |
6.249 |
8.190 |
-1.942 |
CH2CHCHO |
Acrolein |
4.443 |
6.379 |
-1.937 |
CHOCHCHCH3 |
2-Butenal |
6.564 |
8.500 |
-1.936 |
AsH3 |
Arsine |
3.535 |
5.468 |
-1.933 |
C4H10O |
Methyl propyl ether |
6.939 |
8.860 |
-1.921 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.688 |
9.591 |
-1.903 |
CF3Cl |
Methane, chlorotrifluoro- |
2.751 |
4.650 |
-1.900 |
CHOCH2CH2CH3 |
Butanal |
6.293 |
8.180 |
-1.887 |
CHOCH2CH2CH3 |
Butanal |
6.293 |
8.180 |
-1.887 |
OCS |
Carbonyl sulfide |
3.213 |
5.090 |
-1.877 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.006 |
7.880 |
-1.875 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.007 |
7.880 |
-1.874 |
C2H5SC2H5 |
Diethyl sulfide |
8.685 |
10.549 |
-1.864 |
BeH2 |
beryllium dihydride |
2.481 |
4.340 |
-1.859 |
C3H7NO |
dimethylformamide |
5.954 |
7.809 |
-1.856 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.198 |
8.049 |
-1.851 |
Si2H6 |
disilane |
7.559 |
9.410 |
-1.851 |
CH2CHCH2CH3 |
1-Butene |
5.986 |
7.830 |
-1.844 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.161 |
8.000 |
-1.840 |
CH3CH2COOH |
Propanoic Acid |
5.124 |
6.960 |
-1.836 |
CH3CCH |
propyne |
3.721 |
5.550 |
-1.829 |
SeF6 |
Selenium hexafluoride |
3.498 |
5.320 |
-1.822 |
C4H10O |
2-Butanol, (.+/-.)- |
6.757 |
8.570 |
-1.812 |
C2F6 |
hexafluoroethane |
2.856 |
4.668 |
-1.812 |
C2F6 |
hexafluoroethane |
2.856 |
4.668 |
-1.812 |
CH2CHCHO |
Acrolein |
4.581 |
6.379 |
-1.798 |
C3H8O3 |
1,2,3-Propanetriol |
6.078 |
7.860 |
-1.782 |
PF3 |
Phosphorus trifluoride |
2.647 |
4.414 |
-1.767 |
CH3CCCH3 |
2-Butyne |
5.714 |
7.480 |
-1.766 |
C4H8O2 |
Ethyl acetate |
6.854 |
8.620 |
-1.765 |
C3H8O3 |
1,2,3-Propanetriol |
6.105 |
7.860 |
-1.755 |
C4H10O |
1-Butanol |
6.822 |
8.570 |
-1.748 |
CH3CH(CH3)CH3 |
Isobutane |
6.268 |
8.009 |
-1.742 |
CH3CH(CH3)CH3 |
Isobutane |
6.268 |
8.009 |
-1.741 |
CH3Cl |
Methyl chloride |
2.680 |
4.416 |
-1.735 |
C4H5N |
(E)-2-Butenenitrile |
6.477 |
8.201 |
-1.723 |
C3H8O2 |
Methane, dimethoxy- |
5.978 |
7.700 |
-1.722 |
CH3CH2CH2CH3 |
Butane |
6.304 |
8.020 |
-1.716 |
C4H10O |
Ethoxy ethane |
7.017 |
8.730 |
-1.712 |
C4H10O |
Ethoxy ethane |
7.018 |
8.730 |
-1.711 |
CH2CO |
Ketene |
2.707 |
4.400 |
-1.693 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.191 |
7.880 |
-1.689 |
CF3CHF2 |
pentafluoroethane |
2.947 |
4.623 |
-1.676 |
CH3CH2NH2 |
Ethylamine |
4.198 |
5.870 |
-1.671 |
H2S |
Hydrogen sulfide |
1.961 |
3.631 |
-1.670 |
CH2FCl |
fluorochloromethane |
2.844 |
4.509 |
-1.665 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.311 |
7.969 |
-1.658 |
C3H7ONO |
Propyl nitrite |
6.842 |
8.500 |
-1.658 |
C3H7ONO |
Propyl nitrite |
6.844 |
8.500 |
-1.656 |
C2H6O2S |
Dimethyl sulfone |
6.763 |
8.401 |
-1.637 |
C3H5Cl |
1-Propene, 3-chloro- |
5.772 |
7.400 |
-1.629 |
CH3CONH2 |
Acetamide |
4.050 |
5.670 |
-1.620 |
CH3CONH2 |
Acetamide |
4.050 |
5.670 |
-1.619 |
C2N2 |
Cyanogen |
3.417 |
5.015 |
-1.598 |
C3F6 |
hexafluoropropene |
4.244 |
5.838 |
-1.594 |
CH3CH2CHO |
Propanal |
4.758 |
6.350 |
-1.592 |
C2H2 |
Acetylene |
1.897 |
3.487 |
-1.589 |
CH3COOCH3 |
methyl acetate |
5.229 |
6.811 |
-1.582 |
CH2CHCH3 |
Propene |
4.412 |
5.990 |
-1.578 |
HCOOC2H5 |
Ethyl formate |
5.304 |
6.880 |
-1.576 |
CHF2Cl |
difluorochloromethane |
2.867 |
4.440 |
-1.573 |
CHF2Cl |
difluorochloromethane |
2.867 |
4.440 |
-1.572 |
HCl |
Hydrogen chloride |
0.945 |
2.515 |
-1.570 |
C6F6 |
hexafluorobenzene |
8.015 |
9.580 |
-1.565 |
C6F6 |
hexafluorobenzene |
8.015 |
9.580 |
-1.565 |
N2H4 |
Hydrazine |
1.900 |
3.460 |
-1.560 |
C2H5CN |
ethyl cyanide |
4.682 |
6.240 |
-1.558 |
C4H8O2 |
1,4-Dioxane |
6.876 |
8.430 |
-1.554 |
C4H8O2 |
1,4-Dioxane |
6.877 |
8.430 |
-1.553 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.012 |
4.549 |
-1.537 |
CH3SH |
Methanethiol |
3.649 |
5.186 |
-1.537 |
CH3COCH3 |
Acetone |
4.754 |
6.270 |
-1.516 |
CH3COOH |
Acetic acid |
3.640 |
5.149 |
-1.509 |
C2H6O2 |
1,2-Ethanediol |
4.203 |
5.710 |
-1.507 |
C2H6O2 |
1,2-Ethanediol |
4.203 |
5.710 |
-1.507 |
CH3COOCH3 |
methyl acetate |
5.308 |
6.811 |
-1.502 |
C3H6 |
Cyclopropane |
4.140 |
5.640 |
-1.500 |
GeF4 |
Germanium tetrafluoride |
2.551 |
4.050 |
-1.499 |
CH2CCH2 |
allene |
4.206 |
5.690 |
-1.484 |
C3H6O3 |
1,3,5-Trioxane |
5.536 |
7.020 |
-1.483 |
O3 |
Ozone |
1.607 |
3.079 |
-1.472 |
CH3NO2 |
Methane, nitro- |
3.340 |
4.800 |
-1.460 |
C2H4 |
Ethylene |
2.735 |
4.188 |
-1.453 |
Ar |
Argon atom |
0.212 |
1.664 |
-1.452 |
CHONH2 |
formamide |
2.641 |
4.080 |
-1.439 |
CHONH2 |
formamide |
2.641 |
4.080 |
-1.439 |
C3H7OH |
1-Propanol |
5.267 |
6.670 |
-1.403 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.005 |
4.400 |
-1.395 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.278 |
6.670 |
-1.392 |
C3H7OH |
1-Propanol |
5.280 |
6.670 |
-1.390 |
CH3OCHO |
methyl formate |
3.681 |
5.050 |
-1.369 |
CH3OCH3 |
Dimethyl ether |
3.811 |
5.160 |
-1.348 |
SiH4 |
Silane |
3.434 |
4.777 |
-1.343 |
CH3CH2OH |
Ethanol |
3.782 |
5.112 |
-1.331 |
NO2 |
Nitrogen dioxide |
1.587 |
2.910 |
-1.323 |
CF4 |
Carbon tetrafluoride |
1.502 |
2.824 |
-1.322 |
CF4 |
Carbon tetrafluoride |
1.502 |
2.824 |
-1.322 |
N2O |
Nitrous oxide |
1.752 |
2.998 |
-1.245 |
SO2 |
Sulfur dioxide |
2.652 |
3.882 |
-1.231 |
N(CH3)3 |
Trimethylamine |
5.854 |
7.076 |
-1.222 |
N(CH3)3 |
Trimethylamine |
5.854 |
7.076 |
-1.222 |
C2H4O |
Ethylene oxide |
3.213 |
4.431 |
-1.218 |
C5H8 |
Spiropentane |
6.842 |
8.049 |
-1.208 |
C5H8 |
Spiropentane |
6.843 |
8.049 |
-1.206 |
CHF3 |
Methane, trifluoro- |
1.611 |
2.801 |
-1.190 |
C3H2N2 |
Malononitrile |
4.600 |
5.790 |
-1.189 |
C3H2N2 |
Malononitrile |
4.600 |
5.790 |
-1.189 |
NH3 |
Ammonia |
0.923 |
2.103 |
-1.180 |
PH3 |
Phosphine |
3.075 |
4.237 |
-1.162 |
CH3NHCH3 |
Dimethylamine |
4.286 |
5.447 |
-1.162 |
CH3NHCH3 |
Dimethylamine |
4.286 |
5.447 |
-1.161 |
HCOOH |
Formic acid |
2.171 |
3.319 |
-1.149 |
C3H8 |
Propane |
4.775 |
5.921 |
-1.147 |
GeH4 |
Germane |
3.626 |
4.770 |
-1.144 |
SF6 |
Sulfur Hexafluoride |
3.346 |
4.490 |
-1.144 |
CH3COCH3 |
Acetone |
5.146 |
6.270 |
-1.124 |
CH3CN |
Acetonitrile |
3.156 |
4.280 |
-1.124 |
CH3NH2 |
methyl amine |
2.630 |
3.754 |
-1.123 |
NF3 |
Nitrogen trifluoride |
1.700 |
2.810 |
-1.109 |
HCOOH |
Formic acid |
2.223 |
3.319 |
-1.096 |
F2SO |
Thionyl Fluoride |
2.857 |
3.927 |
-1.070 |
HCN |
Hydrogen cyanide |
1.532 |
2.593 |
-1.061 |
SiF4 |
Silicon tetrafluoride |
2.259 |
3.319 |
-1.061 |
CH2F2 |
Methane, difluoro- |
1.707 |
2.761 |
-1.054 |
C2H6 |
Ethane |
3.181 |
4.226 |
-1.045 |
H2CO |
Formaldehyde |
1.770 |
2.770 |
-1.000 |
BF3 |
Borane, trifluoro- |
1.422 |
2.420 |
-0.998 |
C5H12 |
Butane, 2-methyl- |
7.776 |
8.770 |
-0.994 |
C5H12 |
Butane, 2-methyl- |
7.776 |
8.770 |
-0.994 |
PF5 |
Phosphorus pentafluoride |
2.659 |
3.650 |
-0.990 |
CH3OH |
Methyl alcohol |
2.224 |
3.210 |
-0.986 |
B2H6 |
Diborane |
4.143 |
5.115 |
-0.973 |
C2H6 |
Ethane |
3.258 |
4.226 |
-0.968 |
CH3CHO |
Acetaldehyde |
3.320 |
4.278 |
-0.958 |
CO2 |
Carbon dioxide |
1.555 |
2.507 |
-0.953 |
B |
Boron atom |
2.101 |
3.030 |
-0.929 |
C2H5F |
fluoroethane |
3.264 |
4.164 |
-0.900 |
H2O |
Water |
0.640 |
1.501 |
-0.861 |
FCN |
Cyanogen fluoride |
1.690 |
2.550 |
-0.860 |
SO3 |
Sulfur trioxide |
3.483 |
4.297 |
-0.814 |
O2 |
Oxygen diatomic |
0.768 |
1.562 |
-0.794 |
CH3F |
Methyl fluoride |
1.759 |
2.540 |
-0.781 |
P4 |
Phosphorus tetramer |
12.817 |
13.589 |
-0.771 |
F2 |
Fluorine diatomic |
0.451 |
1.160 |
-0.709 |
CH4 |
Methane |
1.741 |
2.448 |
-0.707 |
CO |
Carbon monoxide |
1.260 |
1.953 |
-0.693 |
N2 |
Nitrogen diatomic |
1.029 |
1.710 |
-0.681 |
B3N3H6 |
borazine |
7.345 |
8.000 |
-0.656 |
Li |
Lithium atom |
23.717 |
24.330 |
-0.613 |
HF |
Hydrogen fluoride |
0.261 |
0.800 |
-0.539 |
C10H8 |
Azulene |
15.069 |
15.520 |
-0.451 |
Be |
Beryllium atom |
5.897 |
5.600 |
0.297 |
N2 |
Nitrogen diatomic |
2.071 |
1.710 |
0.361 |
MgO |
magnesium oxide |
6.518 |
1.750 |
4.768 |
CaO |
Calcium monoxide |
11.535 |
2.841 |
8.695 |