| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
6.408 |
|
|
| C60 |
Buckminsterfullerene |
63.134 |
79.000 |
-15.865 |
| C24H12 |
Coronene |
35.504 |
42.499 |
-6.995 |
| C16H10 |
Pyrene |
22.810 |
29.720 |
-6.910 |
| C14H10 |
Anthracene |
20.609 |
26.700 |
-6.091 |
| C14H10 |
Phenanthrene |
19.444 |
24.779 |
-5.335 |
| CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.341 |
12.499 |
-5.159 |
| SiH3Cl |
chlorosilane |
4.172 |
9.113 |
-4.941 |
| C6H5Br |
bromobenzene |
9.813 |
14.700 |
-4.887 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.280 |
17.886 |
-4.606 |
| ClF3 |
Chlorine trifluoride |
2.940 |
7.483 |
-4.543 |
| ClF3 |
Chlorine trifluoride |
2.940 |
7.483 |
-4.543 |
| PBr3 |
Phosphorus tribromide |
10.000 |
14.380 |
-4.380 |
| TiCl4 |
Titanium tetrachloride |
10.674 |
15.001 |
-4.327 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
5.824 |
10.000 |
-4.176 |
| C10H8 |
naphthalene |
13.225 |
17.400 |
-4.174 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
5.894 |
10.000 |
-4.106 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
11.608 |
15.610 |
-4.002 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
11.620 |
15.610 |
-3.990 |
| C10H22 |
Decane |
15.206 |
19.100 |
-3.893 |
| CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.410 |
11.301 |
-3.891 |
| CHBr3 |
bromoform |
8.089 |
11.840 |
-3.751 |
| C9H20 |
Nonane |
13.671 |
17.370 |
-3.699 |
| C12H10 |
biphenyl |
15.945 |
19.640 |
-3.696 |
| C6H5CHCH2 |
Styrene |
10.717 |
14.409 |
-3.693 |
| C5H12O |
1-Pentanol |
8.022 |
11.581 |
-3.559 |
| C6H5CHO |
benzaldehyde |
9.243 |
12.800 |
-3.557 |
| CH3C6H4CH3 |
paraxylene |
10.735 |
14.260 |
-3.525 |
| PCl3 |
Phosphorus trichloride |
7.144 |
10.634 |
-3.490 |
| GeCl4 |
Germanium Tetrachloride |
9.003 |
12.490 |
-3.487 |
| C6H5OCH3 |
Anisole |
9.624 |
13.100 |
-3.476 |
| CH2CHCHCH2 |
1,3-Butadiene |
5.444 |
8.881 |
-3.437 |
| SiCl4 |
Silane, tetrachloro- |
7.835 |
11.269 |
-3.435 |
| C6H15N |
triethylamine |
10.028 |
13.380 |
-3.352 |
| AsCl3 |
Arsenous trichloride |
8.062 |
11.370 |
-3.308 |
| CCl3CHO |
trichloroacetaldehyde |
7.258 |
10.500 |
-3.242 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
7.090 |
10.260 |
-3.170 |
| CSe2 |
Carbon diselenide |
8.147 |
11.269 |
-3.122 |
| C8H18 |
Octane |
12.140 |
15.239 |
-3.099 |
| C6H4Cl2 |
1,3-dichlorobenzene |
10.643 |
13.729 |
-3.087 |
| BBr3 |
Boron tribromide |
8.281 |
11.351 |
-3.070 |
| C5H11Cl |
Pentane, 1-chloro- |
8.938 |
12.000 |
-3.062 |
| C6H5NH2 |
aniline |
8.519 |
11.581 |
-3.061 |
| CH2CHCHCH2 |
1,3-Butadiene |
5.846 |
8.881 |
-3.035 |
| C6H5OH |
phenol |
7.894 |
10.909 |
-3.016 |
| C6H4O2 |
parabenzoquinone |
8.238 |
11.229 |
-2.992 |
| BCl3 |
Borane, trichloro- |
5.717 |
8.700 |
-2.983 |
| CCl4 |
Carbon tetrachloride |
7.052 |
10.002 |
-2.950 |
| CH3CHBrCH3 |
i-propyl bromide |
6.661 |
9.600 |
-2.939 |
| C6H5Cl |
chlorobenzene |
8.925 |
11.861 |
-2.935 |
| CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.187 |
10.120 |
-2.933 |
| C6H5F |
Fluorobenzene |
7.276 |
10.200 |
-2.924 |
| CH2Br2 |
dibromomethane |
5.763 |
8.680 |
-2.917 |
| Cl2CS |
Thiophosgene |
6.659 |
9.573 |
-2.914 |
| C4H4N2O2 |
Uracil |
7.178 |
10.090 |
-2.912 |
| C6H5NO2 |
Nitrobenzene |
9.363 |
12.259 |
-2.896 |
| C6H5CH3 |
toluene |
8.982 |
11.861 |
-2.879 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.540 |
8.401 |
-2.860 |
| C6H12 |
hex-1-ene |
8.835 |
11.650 |
-2.815 |
| C5H5N |
Pyridine |
6.702 |
9.493 |
-2.791 |
| C7H16 |
heptane |
10.608 |
13.371 |
-2.763 |
| C5H12 |
Propane, 2,2-dimethyl- |
7.477 |
10.240 |
-2.763 |
| C10H16 |
adamantane |
13.183 |
15.930 |
-2.747 |
| C6H10 |
1-Hexyne |
8.154 |
10.900 |
-2.746 |
| CS2 |
Carbon disulfide |
6.008 |
8.749 |
-2.741 |
| C2H3Br |
vinyl bromide |
4.855 |
7.590 |
-2.735 |
| C2H6O2S |
Dimethyl sulfone |
5.688 |
8.401 |
-2.713 |
| CHClCCl2 |
Trichloroethylene |
7.039 |
9.751 |
-2.712 |
| HCCCl |
Chloroacetylene |
3.365 |
6.070 |
-2.704 |
| C3H7OC3H7 |
di-n-propyl ether |
9.559 |
12.219 |
-2.660 |
| C3F8 |
perfluoropropane |
3.866 |
6.525 |
-2.658 |
| C6H6 |
Benzene |
7.306 |
9.959 |
-2.654 |
| CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.402 |
8.030 |
-2.628 |
| C6H5CN |
phenyl cyanide |
9.354 |
11.981 |
-2.627 |
| CFCl3 |
Trichloromonofluoromethane |
5.638 |
8.249 |
-2.611 |
| C6H12 |
Cyclohexane |
8.407 |
11.000 |
-2.593 |
| C6H10O |
cyclohexanone |
8.469 |
11.061 |
-2.591 |
| As4 |
Arsenic tetramer |
14.729 |
17.293 |
-2.564 |
| C4H5N |
Pyrrole |
5.377 |
7.940 |
-2.563 |
| CHCl3 |
Chloroform |
5.575 |
8.129 |
-2.555 |
| CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.332 |
9.879 |
-2.548 |
| C6H14 |
Hexane |
9.089 |
11.630 |
-2.541 |
| C5H10O |
3-Pentanone |
7.392 |
9.930 |
-2.538 |
| C3H7OC3H7 |
di-n-propyl ether |
9.686 |
12.219 |
-2.533 |
| C5H12O |
Propane, 1-ethoxy- |
8.157 |
10.680 |
-2.523 |
| CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.630 |
8.150 |
-2.520 |
| CH2Cl2 |
Methylene chloride |
4.147 |
6.659 |
-2.512 |
| C5H10 |
2-Pentene, (E)- |
7.336 |
9.839 |
-2.503 |
| C6H12 |
Cyclohexane |
8.512 |
11.000 |
-2.488 |
| C5H10O |
2-Pentanone |
7.445 |
9.930 |
-2.485 |
| C5H10O |
2-Pentanone |
7.446 |
9.930 |
-2.484 |
| CH2CHCH2CH2CH3 |
1-pentene |
7.195 |
9.650 |
-2.455 |
| N2O4 |
Dinitrogen tetroxide |
4.052 |
6.495 |
-2.443 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.572 |
8.000 |
-2.429 |
| CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.739 |
8.161 |
-2.422 |
| C2H8N2 |
Ethylenediamine |
4.784 |
7.200 |
-2.416 |
| CHFCl2 |
fluorodichloromethane |
4.210 |
6.611 |
-2.401 |
| P4 |
Phosphorus tetramer |
11.195 |
13.589 |
-2.393 |
| Si2H6 |
disilane |
7.022 |
9.410 |
-2.388 |
| C5H11N |
Piperidine |
7.934 |
10.320 |
-2.386 |
| C2H3Cl |
Ethene, chloro- |
4.043 |
6.410 |
-2.367 |
| C3H4N2 |
1H-Pyrazole |
4.864 |
7.230 |
-2.366 |
| C4H4O |
Furan |
4.869 |
7.230 |
-2.361 |
| CH3CH2CH2Br |
n-propyl bromide |
6.710 |
9.070 |
-2.360 |
| CH3CH2CH2CN |
Butanenitrile |
6.041 |
8.400 |
-2.359 |
| CH2CCl2 |
Ethene, 1,1-dichloro- |
5.472 |
7.830 |
-2.358 |
| CH2CHCH2CH2CH3 |
1-pentene |
7.298 |
9.650 |
-2.351 |
| CHOCHCHCH3 |
2-Butenal |
6.153 |
8.500 |
-2.347 |
| CCl2O |
Phosgene |
4.449 |
6.790 |
-2.340 |
| C3H8O2 |
Methane, dimethoxy- |
5.364 |
7.700 |
-2.335 |
| C4H6O2 |
2,3-Butanedione |
5.866 |
8.201 |
-2.335 |
| C4H6O2 |
2,3-Butanedione |
5.866 |
8.201 |
-2.334 |
| C4H6O2 |
2,3-Butanedione |
5.870 |
8.201 |
-2.330 |
| C5H11N |
Piperidine |
8.001 |
10.320 |
-2.319 |
| CH3SCH3 |
Dimethyl sulfide |
5.233 |
7.550 |
-2.317 |
| C5H12 |
Pentane |
7.580 |
9.879 |
-2.299 |
| CH3CH(NH2)CH3 |
2-Propanamine |
5.480 |
7.769 |
-2.289 |
| SeF6 |
Selenium hexafluoride |
3.038 |
5.320 |
-2.281 |
| C5H8O |
Cyclopentanone |
6.970 |
9.250 |
-2.279 |
| C3H4N2 |
1H-Imidazole |
4.824 |
7.090 |
-2.266 |
| CH3SOCH3 |
Dimethyl sulfoxide |
5.711 |
7.969 |
-2.259 |
| C4H4S |
Thiophene |
6.751 |
9.010 |
-2.259 |
| C4H10O |
Methyl propyl ether |
6.606 |
8.860 |
-2.254 |
| CF2Cl2 |
difluorodichloromethane |
4.130 |
6.370 |
-2.241 |
| NH2CH2CH2CH3 |
1-Propanamine |
5.460 |
7.700 |
-2.239 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.767 |
8.000 |
-2.234 |
| C3H7NO |
dimethylformamide |
5.577 |
7.809 |
-2.232 |
| CH3COCH2CH3 |
2-Butanone |
5.959 |
8.190 |
-2.231 |
| C3H7NO |
dimethylformamide |
5.579 |
7.809 |
-2.230 |
| C4H2 |
Diacetylene |
4.581 |
6.811 |
-2.229 |
| CH3COCH2CH3 |
2-Butanone |
5.962 |
8.190 |
-2.228 |
| CH3CH2Cl |
Ethyl chloride |
4.374 |
6.590 |
-2.216 |
| CH3CH2SH |
ethanethiol |
5.168 |
7.380 |
-2.212 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.288 |
6.499 |
-2.211 |
| CF3Br |
Bromotrifluoromethane |
3.447 |
5.650 |
-2.204 |
| CHOCH2CH2CH3 |
Butanal |
5.980 |
8.180 |
-2.200 |
| CH3CH2SH |
ethanethiol |
5.180 |
7.380 |
-2.199 |
| BrCN |
Cyanogen bromide |
3.637 |
5.824 |
-2.187 |
| Br2 |
Bromine diatomic |
4.246 |
6.431 |
-2.185 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.315 |
6.499 |
-2.185 |
| CH3I |
methyl iodide |
5.153 |
7.325 |
-2.172 |
| C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.419 |
9.591 |
-2.172 |
| CH2CHCHO |
Acrolein |
4.213 |
6.379 |
-2.167 |
| C5H10 |
Cyclopentane |
7.010 |
9.170 |
-2.160 |
| CH3CCCH3 |
2-Butyne |
5.328 |
7.480 |
-2.152 |
| C2H4S |
Thiirane |
4.758 |
6.910 |
-2.152 |
| C3H8O3 |
1,2,3-Propanetriol |
5.709 |
7.860 |
-2.151 |
| C4H10O |
2-Butanol, (.+/-.)- |
6.436 |
8.570 |
-2.133 |
| C4H8O2 |
Ethyl acetate |
6.488 |
8.620 |
-2.132 |
| BeH2 |
beryllium dihydride |
2.210 |
4.340 |
-2.130 |
| C2H5SC2H5 |
Diethyl sulfide |
8.419 |
10.549 |
-2.130 |
| C2H5Br |
Ethyl bromide |
5.150 |
7.280 |
-2.130 |
| C4H4O2 |
2-Oxetanone, 4-methylene- |
5.886 |
8.000 |
-2.114 |
| CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
5.770 |
7.880 |
-2.111 |
| C3H8O2 |
Methane, dimethoxy- |
5.595 |
7.700 |
-2.104 |
| CH3CH2COOH |
Propanoic Acid |
4.860 |
6.960 |
-2.100 |
| PF3 |
Phosphorus trifluoride |
2.323 |
4.414 |
-2.092 |
| CH2ClCH2OH |
2-Chloroethanol |
4.789 |
6.880 |
-2.091 |
| C4H5N |
(E)-2-Butenenitrile |
6.114 |
8.201 |
-2.087 |
| C3H7ONO |
Propyl nitrite |
6.414 |
8.500 |
-2.086 |
| P |
Phosphorus atom |
1.546 |
3.630 |
-2.084 |
| CH2CHCH2CH3 |
1-Butene |
5.751 |
7.830 |
-2.079 |
| HI |
Hydrogen iodide |
3.376 |
5.453 |
-2.077 |
| SF6 |
Sulfur Hexafluoride |
2.415 |
4.490 |
-2.075 |
| C4H10O |
Ethoxy ethane |
6.666 |
8.730 |
-2.064 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
5.992 |
8.049 |
-2.057 |
| C4H10O |
1-Butanol |
6.515 |
8.570 |
-2.055 |
| C4H10O |
1-Butanol |
6.522 |
8.570 |
-2.047 |
| C6F6 |
hexafluorobenzene |
7.535 |
9.580 |
-2.045 |
| C2F6 |
hexafluoroethane |
2.636 |
4.668 |
-2.032 |
| CH3Br |
methyl bromide |
3.587 |
5.610 |
-2.023 |
| CH2CHCHO |
Acrolein |
4.367 |
6.379 |
-2.013 |
| Cl2 |
Chlorine diatomic |
2.608 |
4.610 |
-2.002 |
| CH3CCH |
propyne |
3.550 |
5.550 |
-2.000 |
| C3H5Cl |
1-Propene, 3-chloro- |
5.414 |
7.400 |
-1.987 |
| C4H8O2 |
1,4-Dioxane |
6.451 |
8.430 |
-1.980 |
| CH3CHCHCH3 |
2-Butene, (E)- |
5.903 |
7.880 |
-1.977 |
| CH3CH2CH2CH3 |
Butane |
6.048 |
8.020 |
-1.972 |
| CH3CH(CH3)CH3 |
Isobutane |
6.045 |
8.009 |
-1.964 |
| CF3Cl |
Methane, chlorotrifluoro- |
2.690 |
4.650 |
-1.960 |
| H2Se |
Hydrogen selenide |
2.829 |
4.770 |
-1.941 |
| CH3CH2CH2CH3 |
Butane |
6.090 |
8.020 |
-1.930 |
| C3F6 |
hexafluoropropene |
3.930 |
5.838 |
-1.908 |
| CF3CHF2 |
pentafluoroethane |
2.716 |
4.623 |
-1.908 |
| C3H7ONO |
Propyl nitrite |
6.612 |
8.500 |
-1.888 |
| HCOOC2H5 |
Ethyl formate |
4.998 |
6.880 |
-1.882 |
| CH3COOCH3 |
methyl acetate |
4.934 |
6.811 |
-1.877 |
| CH3CH2NH2 |
Ethylamine |
3.997 |
5.870 |
-1.872 |
| CH3CH2CHO |
Propanal |
4.522 |
6.350 |
-1.828 |
| CH3CONH2 |
Acetamide |
3.849 |
5.670 |
-1.820 |
| C3H6O3 |
1,3,5-Trioxane |
5.201 |
7.020 |
-1.818 |
| CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.791 |
4.549 |
-1.759 |
| C2H6O2 |
1,2-Ethanediol |
3.956 |
5.710 |
-1.754 |
| CH2CHCH3 |
Propene |
4.239 |
5.990 |
-1.751 |
| AsH3 |
Arsine |
3.726 |
5.468 |
-1.742 |
| CH2CO |
Ketene |
2.659 |
4.400 |
-1.740 |
| OCS |
Carbonyl sulfide |
3.354 |
5.090 |
-1.736 |
| CH3COCH3 |
Acetone |
4.544 |
6.270 |
-1.725 |
| CH3COCH3 |
Acetone |
4.547 |
6.270 |
-1.723 |
| C2H5CN |
ethyl cyanide |
4.518 |
6.240 |
-1.722 |
| CH3COOH |
Acetic acid |
3.444 |
5.149 |
-1.706 |
| C2N2 |
Cyanogen |
3.319 |
5.015 |
-1.696 |
| HBr |
hydrogen bromide |
1.925 |
3.616 |
-1.690 |
| SiH4 |
Silane |
3.093 |
4.777 |
-1.685 |
| GeF4 |
Germanium tetrafluoride |
2.377 |
4.050 |
-1.673 |
| C3H7OH |
1-Propanol |
5.013 |
6.670 |
-1.657 |
| CH2FCl |
fluorochloromethane |
2.854 |
4.509 |
-1.656 |
| CH3CHOHCH3 |
Isopropyl alcohol |
5.019 |
6.670 |
-1.651 |
| Xe |
Xenon atom |
2.366 |
4.005 |
-1.640 |
| CH2CCH2 |
allene |
4.054 |
5.690 |
-1.636 |
| CHF2Cl |
difluorochloromethane |
2.807 |
4.440 |
-1.633 |
| C3H7OH |
1-Propanol |
5.041 |
6.670 |
-1.629 |
| CHONH2 |
formamide |
2.458 |
4.080 |
-1.621 |
| CHONH2 |
formamide |
2.458 |
4.080 |
-1.621 |
| H2S |
Hydrogen sulfide |
2.010 |
3.631 |
-1.620 |
| C2H2 |
Acetylene |
1.870 |
3.487 |
-1.617 |
| CH3OCHO |
methyl formate |
3.455 |
5.050 |
-1.595 |
| CH3Cl |
Methyl chloride |
2.823 |
4.416 |
-1.593 |
| CH3OCH3 |
Dimethyl ether |
3.570 |
5.160 |
-1.590 |
| PF5 |
Phosphorus pentafluoride |
2.064 |
3.650 |
-1.586 |
| C3H6 |
Cyclopropane |
4.062 |
5.640 |
-1.578 |
| N2H4 |
Hydrazine |
1.888 |
3.460 |
-1.572 |
| F2SO |
Thionyl Fluoride |
2.355 |
3.927 |
-1.572 |
| CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.828 |
4.400 |
-1.571 |
| CH3COCH3 |
Acetone |
4.709 |
6.270 |
-1.560 |
| SO3 |
Sulfur trioxide |
2.739 |
4.297 |
-1.559 |
| CH3SH |
Methanethiol |
3.630 |
5.186 |
-1.557 |
| N(CH3)3 |
Trimethylamine |
5.537 |
7.076 |
-1.539 |
| CH3CH2OH |
Ethanol |
3.579 |
5.112 |
-1.533 |
| C2H4 |
Ethylene |
2.662 |
4.188 |
-1.526 |
| CH3NO2 |
Methane, nitro- |
3.276 |
4.800 |
-1.524 |
| SiF4 |
Silicon tetrafluoride |
1.797 |
3.319 |
-1.522 |
| SO2 |
Sulfur dioxide |
2.375 |
3.882 |
-1.508 |
| CF4 |
Carbon tetrafluoride |
1.392 |
2.824 |
-1.432 |
| CH3NHCH3 |
Dimethylamine |
4.047 |
5.447 |
-1.400 |
| O3 |
Ozone |
1.698 |
3.079 |
-1.382 |
| PH3 |
Phosphine |
2.875 |
4.237 |
-1.362 |
| C3H2N2 |
Malononitrile |
4.443 |
5.790 |
-1.346 |
| C5H8 |
Spiropentane |
6.712 |
8.049 |
-1.337 |
| C2H4O |
Ethylene oxide |
3.099 |
4.431 |
-1.332 |
| CHF3 |
Methane, trifluoro- |
1.475 |
2.801 |
-1.326 |
| C3H8 |
Propane |
4.604 |
5.921 |
-1.318 |
| HCl |
Hydrogen chloride |
1.201 |
2.515 |
-1.314 |
| HCOOH |
Formic acid |
2.018 |
3.319 |
-1.302 |
| NO2 |
Nitrogen dioxide |
1.633 |
2.910 |
-1.278 |
| C5H12 |
Butane, 2-methyl- |
7.492 |
8.770 |
-1.277 |
| HCOOH |
Formic acid |
2.059 |
3.319 |
-1.260 |
| CH3NH2 |
methyl amine |
2.496 |
3.754 |
-1.258 |
| CH3CN |
Acetonitrile |
3.037 |
4.280 |
-1.243 |
| N2O |
Nitrous oxide |
1.756 |
2.998 |
-1.242 |
| B2H6 |
Diborane |
3.905 |
5.115 |
-1.210 |
| NF3 |
Nitrogen trifluoride |
1.606 |
2.810 |
-1.203 |
| CH2F2 |
Methane, difluoro- |
1.567 |
2.761 |
-1.194 |
| BF3 |
Borane, trifluoro- |
1.249 |
2.420 |
-1.171 |
| NH3 |
Ammonia |
0.940 |
2.103 |
-1.163 |
| CH3CHO |
Acetaldehyde |
3.139 |
4.278 |
-1.139 |
| B3N3H6 |
borazine |
6.870 |
8.000 |
-1.131 |
| C2H6 |
Ethane |
3.099 |
4.226 |
-1.127 |
| CH3OH |
Methyl alcohol |
2.087 |
3.210 |
-1.123 |
| H2CO |
Formaldehyde |
1.651 |
2.770 |
-1.119 |
| HCN |
Hydrogen cyanide |
1.510 |
2.593 |
-1.083 |
| C2H6 |
Ethane |
3.152 |
4.226 |
-1.074 |
| C2H5F |
fluoroethane |
3.092 |
4.164 |
-1.072 |
| CO2 |
Carbon dioxide |
1.518 |
2.507 |
-0.990 |
| FCN |
Cyanogen fluoride |
1.629 |
2.550 |
-0.921 |
| GeH4 |
Germane |
3.861 |
4.770 |
-0.909 |
| CH3F |
Methyl fluoride |
1.641 |
2.540 |
-0.899 |
| H2O |
Water |
0.611 |
1.501 |
-0.890 |
| O2 |
Oxygen diatomic |
0.727 |
1.562 |
-0.835 |
| O2 |
Oxygen diatomic |
0.727 |
1.562 |
-0.835 |
| NO |
Nitric oxide |
0.885 |
1.698 |
-0.813 |
| CH4 |
Methane |
1.686 |
2.448 |
-0.762 |
| O2 |
Oxygen diatomic |
0.804 |
1.562 |
-0.758 |
| C10H8 |
Azulene |
14.801 |
15.520 |
-0.719 |
| C10H8 |
Azulene |
14.801 |
15.520 |
-0.719 |
| CO |
Carbon monoxide |
1.239 |
1.953 |
-0.714 |
| N2 |
Nitrogen diatomic |
1.027 |
1.710 |
-0.683 |
| N2 |
Nitrogen diatomic |
1.028 |
1.710 |
-0.682 |
| F2 |
Fluorine diatomic |
0.481 |
1.160 |
-0.679 |
| CO |
Carbon monoxide |
1.402 |
1.953 |
-0.551 |
| HF |
Hydrogen fluoride |
0.253 |
0.800 |
-0.547 |
| K |
Potassium atom |
48.088 |
43.400 |
4.688 |
| MgO |
magnesium oxide |
7.001 |
1.750 |
5.251 |
| CaO |
Calcium monoxide |
11.544 |
2.841 |
8.703 |