species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.121 |
|
|
NO2 |
Nitrogen dioxide |
-6.220 |
2.910 |
-9.130 |
N2 |
Nitrogen diatomic |
-4.539 |
1.710 |
-6.249 |
ClF3 |
Chlorine trifluoride |
3.323 |
7.483 |
-4.161 |
SiH3Cl |
chlorosilane |
5.413 |
9.113 |
-3.700 |
ClF3 |
Chlorine trifluoride |
3.841 |
7.483 |
-3.642 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.015 |
12.499 |
-3.485 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.203 |
10.000 |
-2.797 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.277 |
10.000 |
-2.723 |
PBr3 |
Phosphorus tribromide |
12.130 |
14.380 |
-2.250 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.068 |
11.301 |
-2.232 |
C6H5Br |
bromobenzene |
12.528 |
14.700 |
-2.172 |
PCl3 |
Phosphorus trichloride |
8.510 |
10.634 |
-2.124 |
AsCl3 |
Arsenous trichloride |
9.313 |
11.370 |
-2.057 |
GeCl4 |
Germanium Tetrachloride |
10.613 |
12.490 |
-1.877 |
CH2CHCHCH2 |
1,3-Butadiene |
7.056 |
8.881 |
-1.825 |
CHBr3 |
bromoform |
10.052 |
11.840 |
-1.788 |
C5H12O |
1-Pentanol |
9.810 |
11.581 |
-1.771 |
BeH2 |
beryllium dihydride |
2.584 |
4.340 |
-1.757 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.172 |
17.886 |
-1.714 |
BCl3 |
Borane, trichloro- |
7.051 |
8.700 |
-1.649 |
Cl2CS |
Thiophosgene |
7.930 |
9.573 |
-1.642 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.695 |
10.260 |
-1.565 |
As4 |
Arsenic tetramer |
15.734 |
17.293 |
-1.559 |
CCl3CHO |
trichloroacetaldehyde |
8.952 |
10.500 |
-1.548 |
SiCl4 |
Silane, tetrachloro- |
9.726 |
11.269 |
-1.543 |
HI |
Hydrogen iodide |
3.939 |
5.453 |
-1.514 |
TiCl4 |
Titanium tetrachloride |
13.552 |
15.001 |
-1.448 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.164 |
15.610 |
-1.446 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.167 |
15.610 |
-1.443 |
CH2Cl2 |
Methylene chloride |
5.221 |
6.659 |
-1.438 |
HCCCl |
Chloroacetylene |
4.662 |
6.070 |
-1.407 |
CH2CHCHCH2 |
1,3-Butadiene |
7.487 |
8.881 |
-1.393 |
CH2Br2 |
dibromomethane |
7.292 |
8.680 |
-1.388 |
CCl4 |
Carbon tetrachloride |
8.617 |
10.002 |
-1.386 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.770 |
10.120 |
-1.350 |
C2H3Br |
vinyl bromide |
6.242 |
7.590 |
-1.348 |
CS2 |
Carbon disulfide |
7.409 |
8.749 |
-1.340 |
Cl2 |
Chlorine diatomic |
3.280 |
4.610 |
-1.330 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.103 |
8.401 |
-1.297 |
CH3I |
methyl iodide |
6.051 |
7.325 |
-1.274 |
O3 |
Ozone |
1.814 |
3.079 |
-1.265 |
CHFCl2 |
fluorodichloromethane |
5.346 |
6.611 |
-1.265 |
CFCl3 |
Trichloromonofluoromethane |
7.015 |
8.249 |
-1.234 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.796 |
8.030 |
-1.234 |
CHCl3 |
Chloroform |
6.902 |
8.129 |
-1.227 |
C14H10 |
Anthracene |
25.480 |
26.700 |
-1.220 |
CSe2 |
Carbon diselenide |
10.083 |
11.269 |
-1.187 |
C2H3Cl |
Ethene, chloro- |
5.228 |
6.410 |
-1.183 |
CCl2O |
Phosgene |
5.637 |
6.790 |
-1.153 |
Br2 |
Bromine diatomic |
5.285 |
6.431 |
-1.146 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.005 |
8.150 |
-1.145 |
CHClCCl2 |
Trichloroethylene |
8.619 |
9.751 |
-1.132 |
C5H11Cl |
Pentane, 1-chloro- |
10.872 |
12.000 |
-1.128 |
C2H6O2S |
Dimethyl sulfone |
7.282 |
8.401 |
-1.119 |
CH3CH2Cl |
Ethyl chloride |
5.474 |
6.590 |
-1.115 |
PF3 |
Phosphorus trifluoride |
3.308 |
4.414 |
-1.106 |
H2Se |
Hydrogen selenide |
3.673 |
4.770 |
-1.097 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.095 |
8.161 |
-1.066 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.434 |
6.499 |
-1.066 |
Xe |
Xenon atom |
2.948 |
4.005 |
-1.057 |
C2H4S |
Thiirane |
5.855 |
6.910 |
-1.055 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.956 |
8.000 |
-1.045 |
CH3SCH3 |
Dimethyl sulfide |
6.514 |
7.550 |
-1.036 |
C6H15N |
triethylamine |
12.362 |
13.380 |
-1.017 |
BrCN |
Cyanogen bromide |
4.808 |
5.824 |
-1.016 |
C5H12 |
Propane, 2,2-dimethyl- |
9.237 |
10.240 |
-1.002 |
BBr3 |
Boron tribromide |
10.374 |
11.351 |
-0.977 |
CH3Br |
methyl bromide |
4.634 |
5.610 |
-0.976 |
HBr |
hydrogen bromide |
2.643 |
3.616 |
-0.972 |
CH3CH2SH |
ethanethiol |
6.428 |
7.380 |
-0.952 |
C6H12 |
Cyclohexane |
10.049 |
11.000 |
-0.951 |
Si2H6 |
disilane |
8.460 |
9.410 |
-0.950 |
CF2Cl2 |
difluorodichloromethane |
5.422 |
6.370 |
-0.949 |
H2S |
Hydrogen sulfide |
2.688 |
3.631 |
-0.943 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.887 |
7.830 |
-0.943 |
P4 |
Phosphorus tetramer |
12.649 |
13.589 |
-0.940 |
C9H20 |
Nonane |
16.431 |
17.370 |
-0.939 |
CH3CH2SH |
ethanethiol |
6.464 |
7.380 |
-0.916 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.102 |
8.000 |
-0.899 |
CH3CH2CH2CN |
Butanenitrile |
7.503 |
8.400 |
-0.897 |
SeF6 |
Selenium hexafluoride |
4.429 |
5.320 |
-0.891 |
AsH3 |
Arsine |
4.596 |
5.468 |
-0.872 |
C6H12 |
Cyclohexane |
10.136 |
11.000 |
-0.864 |
C10H22 |
Decane |
18.244 |
19.100 |
-0.855 |
C3H8O2 |
Methane, dimethoxy- |
6.846 |
7.700 |
-0.853 |
CH2ClCH2OH |
2-Chloroethanol |
6.028 |
6.880 |
-0.852 |
C2H8N2 |
Ethylenediamine |
6.357 |
7.200 |
-0.844 |
C6H10O |
cyclohexanone |
10.219 |
11.061 |
-0.841 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.048 |
9.879 |
-0.831 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.948 |
7.769 |
-0.821 |
C6H5OCH3 |
Anisole |
12.278 |
13.100 |
-0.821 |
C6H5CHO |
benzaldehyde |
11.989 |
12.800 |
-0.811 |
CF3Br |
Bromotrifluoromethane |
4.842 |
5.650 |
-0.809 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.169 |
7.969 |
-0.800 |
C5H10 |
2-Pentene, (E)- |
9.044 |
9.839 |
-0.796 |
HCl |
Hydrogen chloride |
1.723 |
2.515 |
-0.792 |
CHCCH2CH3 |
1-Butyne |
6.621 |
7.410 |
-0.789 |
CF3Cl |
Methane, chlorotrifluoro- |
3.863 |
4.650 |
-0.787 |
C6H12 |
hex-1-ene |
10.863 |
11.650 |
-0.787 |
CH2FCl |
fluorochloromethane |
3.722 |
4.509 |
-0.787 |
C2H5Br |
Ethyl bromide |
6.495 |
7.280 |
-0.786 |
CH3Cl |
Methyl chloride |
3.632 |
4.416 |
-0.784 |
NH2CH2CH2CH3 |
1-Propanamine |
6.920 |
7.700 |
-0.780 |
CH2CHCHO |
Acrolein |
5.621 |
6.379 |
-0.758 |
C6H4O2 |
parabenzoquinone |
10.478 |
11.229 |
-0.752 |
CH3CCH |
propyne |
4.799 |
5.550 |
-0.751 |
C5H8O |
Cyclopentanone |
8.516 |
9.250 |
-0.733 |
CH3CH2CH2Br |
n-propyl bromide |
8.342 |
9.070 |
-0.728 |
C6H5CHCH2 |
Styrene |
13.682 |
14.409 |
-0.728 |
SF6 |
Sulfur Hexafluoride |
3.763 |
4.490 |
-0.727 |
CH3C6H4CH3 |
paraxylene |
13.538 |
14.260 |
-0.722 |
C4H10O |
Methyl propyl ether |
8.144 |
8.860 |
-0.716 |
C5H10O |
3-Pentanone |
9.215 |
9.930 |
-0.715 |
C5H11N |
Piperidine |
9.608 |
10.320 |
-0.712 |
C5H10 |
Cyclopentane |
8.464 |
9.170 |
-0.705 |
C5H12O |
Propane, 1-ethoxy- |
9.981 |
10.680 |
-0.699 |
CH2CHCH2CH2CH3 |
1-pentene |
8.952 |
9.650 |
-0.698 |
CHOCHCHCH3 |
2-Butenal |
7.808 |
8.500 |
-0.692 |
CH3CCCH3 |
2-Butyne |
6.792 |
7.480 |
-0.688 |
CH3CH2NH2 |
Ethylamine |
5.185 |
5.870 |
-0.685 |
CH3COCH2CH3 |
2-Butanone |
7.507 |
8.190 |
-0.683 |
CH3COCH2CH3 |
2-Butanone |
7.507 |
8.190 |
-0.683 |
C6H10 |
1-Hexyne |
10.235 |
10.900 |
-0.665 |
C5H5N |
Pyridine |
8.830 |
9.493 |
-0.663 |
C3H8O2 |
Methane, dimethoxy- |
7.039 |
7.700 |
-0.661 |
C5H10O |
2-Pentanone |
9.269 |
9.930 |
-0.661 |
C5H10O |
2-Pentanone |
9.269 |
9.930 |
-0.660 |
C4H4O |
Furan |
6.576 |
7.230 |
-0.654 |
C5H11N |
Piperidine |
9.676 |
10.320 |
-0.644 |
C2H6O2 |
1,2-Ethanediol |
5.072 |
5.710 |
-0.638 |
CH3CH2COOH |
Propanoic Acid |
6.326 |
6.960 |
-0.634 |
CHOCH2CH2CH3 |
Butanal |
7.546 |
8.180 |
-0.634 |
C4H6O2 |
2,3-Butanedione |
7.570 |
8.201 |
-0.631 |
C4H6O2 |
2,3-Butanedione |
7.570 |
8.201 |
-0.631 |
C4H6O2 |
2,3-Butanedione |
7.571 |
8.201 |
-0.630 |
C2N2 |
Cyanogen |
4.386 |
5.015 |
-0.629 |
N2H4 |
Hydrazine |
2.834 |
3.460 |
-0.627 |
CHF2Cl |
difluorochloromethane |
3.813 |
4.440 |
-0.626 |
C5H12 |
Pentane |
9.254 |
9.879 |
-0.625 |
GeF4 |
Germanium tetrafluoride |
3.425 |
4.050 |
-0.624 |
C6H5F |
Fluorobenzene |
9.579 |
10.200 |
-0.621 |
SO2 |
Sulfur dioxide |
3.262 |
3.882 |
-0.620 |
C8H18 |
Octane |
14.623 |
15.239 |
-0.616 |
SiH4 |
Silane |
4.164 |
4.777 |
-0.613 |
CH2CHCHO |
Acrolein |
5.768 |
6.379 |
-0.611 |
N2O4 |
Dinitrogen tetroxide |
5.886 |
6.495 |
-0.608 |
C4H5N |
Pyrrole |
7.336 |
7.940 |
-0.604 |
C2H2 |
Acetylene |
2.883 |
3.487 |
-0.604 |
C3H4N2 |
1H-Pyrazole |
6.630 |
7.230 |
-0.600 |
CH3CH2CH2CH3 |
Butane |
7.422 |
8.020 |
-0.597 |
C6H14 |
Hexane |
11.033 |
11.630 |
-0.596 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.288 |
7.880 |
-0.593 |
CH3SH |
Methanethiol |
4.597 |
5.186 |
-0.590 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.461 |
8.049 |
-0.588 |
OCS |
Carbonyl sulfide |
4.502 |
5.090 |
-0.588 |
C6H5OH |
phenol |
10.323 |
10.909 |
-0.587 |
CH2CHCH2CH2CH3 |
1-pentene |
9.070 |
9.650 |
-0.580 |
NF3 |
Nitrogen trifluoride |
2.235 |
2.810 |
-0.574 |
F2SO |
Thionyl Fluoride |
3.353 |
3.927 |
-0.574 |
C3H7OC3H7 |
di-n-propyl ether |
11.648 |
12.219 |
-0.571 |
CH3OCH3 |
Dimethyl ether |
4.593 |
5.160 |
-0.567 |
C2H4 |
Ethylene |
3.623 |
4.188 |
-0.565 |
CH3CH2OH |
Ethanol |
4.552 |
5.112 |
-0.561 |
C10H16 |
adamantane |
15.372 |
15.930 |
-0.558 |
CH2CHCH2CH3 |
1-Butene |
7.275 |
7.830 |
-0.555 |
C3F8 |
perfluoropropane |
5.970 |
6.525 |
-0.554 |
C4H10O |
2-Butanol, (.+/-.)- |
8.016 |
8.570 |
-0.554 |
CH3CH2CHO |
Propanal |
5.796 |
6.350 |
-0.553 |
C3H7ONO |
Propyl nitrite |
7.949 |
8.500 |
-0.550 |
C3H7NO |
dimethylformamide |
7.260 |
7.809 |
-0.549 |
C3H8O3 |
1,2,3-Propanetriol |
7.311 |
7.860 |
-0.549 |
C3H7NO |
dimethylformamide |
7.261 |
7.809 |
-0.548 |
C7H16 |
heptane |
12.823 |
13.371 |
-0.548 |
CH2CO |
Ketene |
3.856 |
4.400 |
-0.543 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.009 |
4.549 |
-0.540 |
C4H8O2 |
1,4-Dioxane |
7.891 |
8.430 |
-0.539 |
C4H10O |
1-Butanol |
8.035 |
8.570 |
-0.534 |
O2 |
Oxygen diatomic |
1.031 |
1.562 |
-0.530 |
O2 |
Oxygen diatomic |
1.031 |
1.562 |
-0.530 |
C4H10O |
1-Butanol |
8.040 |
8.570 |
-0.530 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.351 |
7.880 |
-0.529 |
CH3CH2CH2CH3 |
Butane |
7.492 |
8.020 |
-0.528 |
C2H5CN |
ethyl cyanide |
5.713 |
6.240 |
-0.527 |
CH3COOH |
Acetic acid |
4.625 |
5.149 |
-0.525 |
C4H5N |
(E)-2-Butenenitrile |
7.676 |
8.201 |
-0.525 |
O2 |
Oxygen diatomic |
1.038 |
1.562 |
-0.524 |
CH2CHCH3 |
Propene |
5.467 |
5.990 |
-0.522 |
CH3CH(CH3)CH3 |
Isobutane |
7.491 |
8.009 |
-0.518 |
SO3 |
Sulfur trioxide |
3.782 |
4.297 |
-0.516 |
C4H10O |
Ethoxy ethane |
8.216 |
8.730 |
-0.513 |
C2H4O |
Ethylene oxide |
3.919 |
4.431 |
-0.512 |
C3H5Cl |
1-Propene, 3-chloro- |
6.894 |
7.400 |
-0.506 |
CH2F2 |
Methane, difluoro- |
2.264 |
2.761 |
-0.496 |
C3H6 |
Cyclopropane |
5.146 |
5.640 |
-0.494 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.509 |
8.000 |
-0.491 |
C3H4N2 |
1H-Imidazole |
6.602 |
7.090 |
-0.488 |
C2F6 |
hexafluoroethane |
4.181 |
4.668 |
-0.486 |
B2H6 |
Diborane |
4.644 |
5.115 |
-0.471 |
NO |
Nitric oxide |
1.229 |
1.698 |
-0.469 |
C3H7OC3H7 |
di-n-propyl ether |
11.753 |
12.219 |
-0.466 |
CH3COCH3 |
Acetone |
5.806 |
6.270 |
-0.464 |
CHF3 |
Methane, trifluoro- |
2.338 |
2.801 |
-0.463 |
CH3COCH3 |
Acetone |
5.807 |
6.270 |
-0.463 |
CH3NO2 |
Methane, nitro- |
4.337 |
4.800 |
-0.463 |
CHONH2 |
formamide |
3.620 |
4.080 |
-0.459 |
CHONH2 |
formamide |
3.620 |
4.080 |
-0.459 |
H2CO |
Formaldehyde |
2.312 |
2.770 |
-0.458 |
NH3 |
Ammonia |
1.655 |
2.103 |
-0.448 |
C4H4N2O2 |
Uracil |
9.645 |
10.090 |
-0.445 |
CH3COOCH3 |
methyl acetate |
6.375 |
6.811 |
-0.436 |
C4H8O2 |
Ethyl acetate |
8.184 |
8.620 |
-0.435 |
HCOOC2H5 |
Ethyl formate |
6.447 |
6.880 |
-0.433 |
C3H7ONO |
Propyl nitrite |
8.068 |
8.500 |
-0.432 |
CF4 |
Carbon tetrafluoride |
2.395 |
2.824 |
-0.429 |
C6H5Cl |
chlorobenzene |
11.432 |
11.861 |
-0.429 |
CH3OH |
Methyl alcohol |
2.783 |
3.210 |
-0.427 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.976 |
4.400 |
-0.424 |
H2O |
Water |
1.081 |
1.501 |
-0.420 |
C6H5NH2 |
aniline |
11.163 |
11.581 |
-0.418 |
HCN |
Hydrogen cyanide |
2.181 |
2.593 |
-0.412 |
C4H2 |
Diacetylene |
6.400 |
6.811 |
-0.411 |
PH3 |
Phosphine |
3.827 |
4.237 |
-0.410 |
CH3OCHO |
methyl formate |
4.646 |
5.050 |
-0.405 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.190 |
9.591 |
-0.401 |
C3H7OH |
1-Propanol |
6.271 |
6.670 |
-0.399 |
C6H6 |
Benzene |
9.563 |
9.959 |
-0.396 |
N2O |
Nitrous oxide |
2.603 |
2.998 |
-0.395 |
SiF4 |
Silicon tetrafluoride |
2.927 |
3.319 |
-0.392 |
C3H7OH |
1-Propanol |
6.282 |
6.670 |
-0.388 |
CH3CONH2 |
Acetamide |
5.288 |
5.670 |
-0.382 |
HCOOH |
Formic acid |
2.945 |
3.319 |
-0.375 |
CH3NH2 |
methyl amine |
3.382 |
3.754 |
-0.371 |
C4H4S |
Thiophene |
8.643 |
9.010 |
-0.367 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.306 |
6.670 |
-0.364 |
PF5 |
Phosphorus pentafluoride |
3.287 |
3.650 |
-0.363 |
C3H6O3 |
1,3,5-Trioxane |
6.657 |
7.020 |
-0.363 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.391 |
13.729 |
-0.338 |
C6H5CH3 |
toluene |
11.523 |
11.861 |
-0.338 |
F2 |
Fluorine diatomic |
0.827 |
1.160 |
-0.333 |
HCOOH |
Formic acid |
2.988 |
3.319 |
-0.332 |
BF3 |
Borane, trifluoro- |
2.092 |
2.420 |
-0.328 |
CH3F |
Methyl fluoride |
2.224 |
2.540 |
-0.316 |
CH3CN |
Acetonitrile |
3.966 |
4.280 |
-0.313 |
CH3COCH3 |
Acetone |
5.978 |
6.270 |
-0.292 |
CH2CCH2 |
allene |
5.400 |
5.690 |
-0.290 |
C2H6 |
Ethane |
3.941 |
4.226 |
-0.285 |
CO |
Carbon monoxide |
1.679 |
1.953 |
-0.274 |
C2H5SC2H5 |
Diethyl sulfide |
10.294 |
10.549 |
-0.256 |
CH3NHCH3 |
Dimethylamine |
5.197 |
5.447 |
-0.250 |
C2H6 |
Ethane |
3.982 |
4.226 |
-0.244 |
HF |
Hydrogen fluoride |
0.562 |
0.800 |
-0.238 |
HD |
Deuterium hydride |
0.575 |
0.791 |
-0.216 |
H2 |
Hydrogen diatomic |
0.575 |
0.787 |
-0.213 |
CH4 |
Methane |
2.236 |
2.448 |
-0.212 |
D2 |
Deuterium diatomic |
0.575 |
0.783 |
-0.208 |
C2H5F |
fluoroethane |
3.956 |
4.164 |
-0.208 |
N2 |
Nitrogen diatomic |
1.513 |
1.710 |
-0.197 |
C3H8 |
Propane |
5.735 |
5.921 |
-0.186 |
CO2 |
Carbon dioxide |
2.325 |
2.507 |
-0.182 |
FCN |
Cyanogen fluoride |
2.370 |
2.550 |
-0.180 |
CH3CHO |
Acetaldehyde |
4.106 |
4.278 |
-0.173 |
C6H5NO2 |
Nitrobenzene |
12.092 |
12.259 |
-0.168 |
CO |
Carbon monoxide |
1.793 |
1.953 |
-0.160 |
C3F6 |
hexafluoropropene |
5.700 |
5.838 |
-0.138 |
K |
Potassium atom |
43.320 |
43.400 |
-0.080 |
C3H2N2 |
Malononitrile |
5.742 |
5.790 |
-0.048 |
N(CH3)3 |
Trimethylamine |
7.046 |
7.076 |
-0.030 |
GeH4 |
Germane |
4.760 |
4.770 |
-0.011 |
C6H5CN |
phenyl cyanide |
11.993 |
11.981 |
0.012 |
H2+ |
Hydrogen cation |
0.507 |
0.469 |
0.038 |
C5H8 |
Spiropentane |
8.306 |
8.049 |
0.257 |
C6F6 |
hexafluorobenzene |
9.910 |
9.580 |
0.330 |
C5H12 |
Butane, 2-methyl- |
9.194 |
8.770 |
0.424 |
B3N3H6 |
borazine |
8.790 |
8.000 |
0.789 |
MgO |
magnesium oxide |
4.081 |
1.750 |
2.331 |
C10H8 |
Azulene |
18.570 |
15.520 |
3.050 |
C10H8 |
Azulene |
18.579 |
15.520 |
3.059 |
CaO |
Calcium monoxide |
10.963 |
2.841 |
8.122 |