species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.033 |
|
|
C60 |
Buckminsterfullerene |
69.154 |
79.000 |
-9.846 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.809 |
12.499 |
-4.691 |
SiH3Cl |
chlorosilane |
4.463 |
9.113 |
-4.651 |
C16H10 |
Pyrene |
25.085 |
29.720 |
-4.635 |
ClF3 |
Chlorine trifluoride |
2.989 |
7.483 |
-4.494 |
Li |
Lithium atom |
19.910 |
24.330 |
-4.420 |
C14H10 |
Anthracene |
22.730 |
26.700 |
-3.970 |
ClF3 |
Chlorine trifluoride |
3.521 |
7.483 |
-3.963 |
C6H5Br |
bromobenzene |
10.772 |
14.700 |
-3.928 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.095 |
17.886 |
-3.791 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.238 |
10.000 |
-3.762 |
TiCl4 |
Titanium tetrachloride |
11.313 |
15.001 |
-3.688 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.846 |
11.301 |
-3.455 |
C24H12 |
Coronene |
39.108 |
42.499 |
-3.392 |
PBr3 |
Phosphorus tribromide |
11.012 |
14.380 |
-3.367 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.453 |
15.610 |
-3.157 |
PCl3 |
Phosphorus trichloride |
7.570 |
10.634 |
-3.064 |
C5H12O |
1-Pentanol |
8.602 |
11.581 |
-2.978 |
CHBr3 |
bromoform |
8.862 |
11.840 |
-2.978 |
GeCl4 |
Germanium Tetrachloride |
9.530 |
12.490 |
-2.961 |
CSe2 |
Carbon diselenide |
8.326 |
11.269 |
-2.943 |
SiCl4 |
Silane, tetrachloro- |
8.337 |
11.269 |
-2.932 |
C10H22 |
Decane |
16.208 |
19.100 |
-2.891 |
AsCl3 |
Arsenous trichloride |
8.502 |
11.370 |
-2.868 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.407 |
10.260 |
-2.854 |
C10H8 |
naphthalene |
14.557 |
17.400 |
-2.843 |
CH2CHCHCH2 |
1,3-Butadiene |
6.063 |
8.881 |
-2.818 |
C9H20 |
Nonane |
14.573 |
17.370 |
-2.797 |
BCl3 |
Borane, trichloro- |
5.934 |
8.700 |
-2.766 |
CCl3CHO |
trichloroacetaldehyde |
7.781 |
10.500 |
-2.720 |
CCl4 |
Carbon tetrachloride |
7.335 |
10.002 |
-2.668 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.494 |
10.120 |
-2.625 |
Cl2CS |
Thiophosgene |
6.971 |
9.573 |
-2.602 |
C6H15N |
triethylamine |
10.783 |
13.380 |
-2.597 |
C6H5OCH3 |
Anisole |
10.541 |
13.100 |
-2.559 |
CS2 |
Carbon disulfide |
6.221 |
8.749 |
-2.528 |
C5H11Cl |
Pentane, 1-chloro- |
9.474 |
12.000 |
-2.526 |
As4 |
Arsenic tetramer |
14.815 |
17.293 |
-2.478 |
C6H5CHCH2 |
Styrene |
11.945 |
14.409 |
-2.464 |
C6H5CHO |
benzaldehyde |
10.350 |
12.800 |
-2.450 |
CH2CHCHCH2 |
1,3-Butadiene |
6.516 |
8.881 |
-2.365 |
HCCCl |
Chloroacetylene |
3.706 |
6.070 |
-2.364 |
CH3CHBrCH3 |
i-propyl bromide |
7.247 |
9.600 |
-2.353 |
CH2Br2 |
dibromomethane |
6.328 |
8.680 |
-2.352 |
CH2Cl2 |
Methylene chloride |
4.316 |
6.659 |
-2.344 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.063 |
8.401 |
-2.337 |
BBr3 |
Boron tribromide |
9.014 |
11.351 |
-2.337 |
CHCl3 |
Chloroform |
5.799 |
8.129 |
-2.330 |
CHClCCl2 |
Trichloroethylene |
7.442 |
9.751 |
-2.308 |
C8H18 |
Octane |
12.948 |
15.239 |
-2.292 |
CFCl3 |
Trichloromonofluoromethane |
5.961 |
8.249 |
-2.288 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.464 |
13.729 |
-2.265 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.778 |
8.030 |
-2.252 |
C2H3Br |
vinyl bromide |
5.339 |
7.590 |
-2.251 |
C5H12 |
Propane, 2,2-dimethyl- |
8.002 |
10.240 |
-2.238 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.969 |
8.150 |
-2.182 |
C6H5OH |
phenol |
8.731 |
10.909 |
-2.178 |
C6H5Cl |
chlorobenzene |
9.704 |
11.861 |
-2.157 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.009 |
8.161 |
-2.151 |
C6H5NH2 |
aniline |
9.433 |
11.581 |
-2.148 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.860 |
8.000 |
-2.141 |
C6H12 |
hex-1-ene |
9.523 |
11.650 |
-2.128 |
CHFCl2 |
fluorodichloromethane |
4.490 |
6.611 |
-2.121 |
C6H5F |
Fluorobenzene |
8.122 |
10.200 |
-2.078 |
C6H12 |
Cyclohexane |
8.932 |
11.000 |
-2.068 |
C2H3Cl |
Ethene, chloro- |
4.347 |
6.410 |
-2.064 |
Si2H6 |
disilane |
7.356 |
9.410 |
-2.054 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.827 |
9.879 |
-2.053 |
C5H5N |
Pyridine |
7.442 |
9.493 |
-2.052 |
C7H16 |
heptane |
11.324 |
13.371 |
-2.047 |
BeH2 |
beryllium dihydride |
2.298 |
4.340 |
-2.043 |
C6H10 |
1-Hexyne |
8.867 |
10.900 |
-2.033 |
CCl2O |
Phosgene |
4.771 |
6.790 |
-2.018 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.818 |
7.830 |
-2.012 |
C2H6O2S |
Dimethyl sulfone |
6.391 |
8.401 |
-2.010 |
C6H5CH3 |
toluene |
9.859 |
11.861 |
-2.002 |
C10H16 |
adamantane |
13.932 |
15.930 |
-1.998 |
C3H7OC3H7 |
di-n-propyl ether |
10.234 |
12.219 |
-1.985 |
CH3CH2Cl |
Ethyl chloride |
4.623 |
6.590 |
-1.967 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.035 |
8.000 |
-1.966 |
C6H4O2 |
parabenzoquinone |
9.272 |
11.229 |
-1.957 |
CH3SCH3 |
Dimethyl sulfide |
5.593 |
7.550 |
-1.957 |
C6H12 |
Cyclohexane |
9.055 |
11.000 |
-1.945 |
C5H12O |
Propane, 1-ethoxy- |
8.735 |
10.680 |
-1.944 |
Cl2 |
Chlorine diatomic |
2.673 |
4.610 |
-1.937 |
C6H10O |
cyclohexanone |
9.124 |
11.061 |
-1.937 |
C4H5N |
Pyrrole |
6.006 |
7.940 |
-1.934 |
C12H10 |
biphenyl |
17.707 |
19.640 |
-1.934 |
C6H6 |
Benzene |
8.034 |
9.959 |
-1.925 |
C6H14 |
Hexane |
9.711 |
11.630 |
-1.918 |
C3H7OC3H7 |
di-n-propyl ether |
10.329 |
12.219 |
-1.890 |
C5H10 |
2-Pentene, (E)- |
7.964 |
9.839 |
-1.876 |
C2H4S |
Thiirane |
5.042 |
6.910 |
-1.868 |
CH3CH2SH |
ethanethiol |
5.514 |
7.380 |
-1.865 |
C5H10O |
3-Pentanone |
8.068 |
9.930 |
-1.861 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.646 |
6.499 |
-1.853 |
CH2CHCH2CH2CH3 |
1-pentene |
7.802 |
9.650 |
-1.847 |
N2O4 |
Dinitrogen tetroxide |
4.654 |
6.495 |
-1.841 |
C2H8N2 |
Ethylenediamine |
5.367 |
7.200 |
-1.833 |
CH3CH2SH |
ethanethiol |
5.552 |
7.380 |
-1.828 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.679 |
6.499 |
-1.820 |
C6H5NO2 |
Nitrobenzene |
10.442 |
12.259 |
-1.817 |
CH3CH2CH2Br |
n-propyl bromide |
7.254 |
9.070 |
-1.816 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.957 |
7.769 |
-1.812 |
C5H10O |
2-Pentanone |
8.118 |
9.930 |
-1.812 |
P |
Phosphorus atom |
1.820 |
3.630 |
-1.810 |
CH3CH2CH2CN |
Butanenitrile |
6.596 |
8.400 |
-1.804 |
CHCCH2CH3 |
1-Butyne |
5.608 |
7.410 |
-1.802 |
C5H11N |
Piperidine |
8.519 |
10.320 |
-1.800 |
CF2Cl2 |
difluorodichloromethane |
4.572 |
6.370 |
-1.799 |
CH2ClCH2OH |
2-Chloroethanol |
5.096 |
6.880 |
-1.784 |
C4H4O |
Furan |
5.455 |
7.230 |
-1.775 |
C5H12 |
Pentane |
8.108 |
9.879 |
-1.771 |
C4H10O |
Methyl propyl ether |
7.094 |
8.860 |
-1.766 |
CH2CHCH2CH2CH3 |
1-pentene |
7.897 |
9.650 |
-1.753 |
NH2CH2CH2CH3 |
1-Propanamine |
5.948 |
7.700 |
-1.752 |
C5H11N |
Piperidine |
8.570 |
10.320 |
-1.750 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.222 |
7.969 |
-1.747 |
Br2 |
Bromine diatomic |
4.698 |
6.431 |
-1.733 |
C5H8O |
Cyclopentanone |
7.519 |
9.250 |
-1.731 |
C5H10 |
Cyclopentane |
7.443 |
9.170 |
-1.727 |
BrCN |
Cyanogen bromide |
4.113 |
5.824 |
-1.711 |
P4 |
Phosphorus tetramer |
11.885 |
13.589 |
-1.703 |
CH3Br |
methyl bromide |
3.920 |
5.610 |
-1.690 |
H2Se |
Hydrogen selenide |
3.093 |
4.770 |
-1.677 |
C2H5Br |
Ethyl bromide |
5.607 |
7.280 |
-1.673 |
CH3COCH2CH3 |
2-Butanone |
6.528 |
8.190 |
-1.662 |
C4H4S |
Thiophene |
7.365 |
9.010 |
-1.644 |
C3H4N2 |
1H-Imidazole |
5.449 |
7.090 |
-1.640 |
C3H8O2 |
Methane, dimethoxy- |
6.064 |
7.700 |
-1.636 |
C4H6O2 |
2,3-Butanedione |
6.592 |
8.201 |
-1.609 |
CHOCHCHCH3 |
2-Butenal |
6.896 |
8.500 |
-1.604 |
C4H10O |
2-Butanol, (.+/-.)- |
6.969 |
8.570 |
-1.601 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.285 |
7.880 |
-1.595 |
C2H5SC2H5 |
Diethyl sulfide |
8.956 |
10.549 |
-1.593 |
CHOCH2CH2CH3 |
Butanal |
6.589 |
8.180 |
-1.591 |
CH2CHCHO |
Acrolein |
4.798 |
6.379 |
-1.582 |
C3H7NO |
dimethylformamide |
6.228 |
7.809 |
-1.581 |
CH3CCH |
propyne |
3.972 |
5.550 |
-1.578 |
C4H10O |
Ethoxy ethane |
7.153 |
8.730 |
-1.577 |
C3H8O3 |
1,2,3-Propanetriol |
6.294 |
7.860 |
-1.565 |
C4H10O |
1-Butanol |
7.010 |
8.570 |
-1.559 |
CH2CHCH2CH3 |
1-Butene |
6.274 |
7.830 |
-1.556 |
CH3CCCH3 |
2-Butyne |
5.929 |
7.480 |
-1.552 |
CH3CH2COOH |
Propanoic Acid |
5.413 |
6.960 |
-1.548 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.460 |
8.000 |
-1.540 |
C4H2 |
Diacetylene |
5.273 |
6.811 |
-1.538 |
C4H8O2 |
Ethyl acetate |
7.098 |
8.620 |
-1.522 |
CH3CH(CH3)CH3 |
Isobutane |
6.493 |
8.009 |
-1.516 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.081 |
9.591 |
-1.510 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.544 |
8.049 |
-1.505 |
CH3CH2CH2CH3 |
Butane |
6.524 |
8.020 |
-1.495 |
C3H7ONO |
Propyl nitrite |
7.011 |
8.500 |
-1.489 |
AsH3 |
Arsine |
3.987 |
5.468 |
-1.481 |
CF3Br |
Bromotrifluoromethane |
4.177 |
5.650 |
-1.473 |
CH3CH2NH2 |
Ethylamine |
4.401 |
5.870 |
-1.469 |
H2S |
Hydrogen sulfide |
2.166 |
3.631 |
-1.465 |
CH3Cl |
Methyl chloride |
2.959 |
4.416 |
-1.456 |
PF3 |
Phosphorus trifluoride |
2.969 |
4.414 |
-1.445 |
C4H8O2 |
1,4-Dioxane |
6.989 |
8.430 |
-1.441 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.440 |
7.880 |
-1.440 |
CH2CHCHO |
Acrolein |
4.948 |
6.379 |
-1.432 |
OCS |
Carbonyl sulfide |
3.662 |
5.090 |
-1.428 |
SiH4 |
Silane |
3.353 |
4.777 |
-1.425 |
CF3Cl |
Methane, chlorotrifluoro- |
3.227 |
4.650 |
-1.424 |
CH2FCl |
fluorochloromethane |
3.105 |
4.509 |
-1.404 |
HBr |
hydrogen bromide |
2.224 |
3.616 |
-1.391 |
C2H6O2 |
1,2-Ethanediol |
4.330 |
5.710 |
-1.380 |
CH2CO |
Ketene |
3.026 |
4.400 |
-1.373 |
C4H5N |
(E)-2-Butenenitrile |
6.856 |
8.201 |
-1.345 |
CH3COOCH3 |
methyl acetate |
5.468 |
6.811 |
-1.343 |
CH2CHCH3 |
Propene |
4.648 |
5.990 |
-1.341 |
HCOOC2H5 |
Ethyl formate |
5.544 |
6.880 |
-1.336 |
CH3CH2CHO |
Propanal |
5.014 |
6.350 |
-1.336 |
C2H2 |
Acetylene |
2.155 |
3.487 |
-1.332 |
CH3SH |
Methanethiol |
3.881 |
5.186 |
-1.306 |
C3H6O3 |
1,3,5-Trioxane |
5.751 |
7.020 |
-1.269 |
C3H6 |
Cyclopropane |
4.373 |
5.640 |
-1.267 |
CH3COCH3 |
Acetone |
5.007 |
6.270 |
-1.263 |
SeF6 |
Selenium hexafluoride |
4.058 |
5.320 |
-1.262 |
C2H5CN |
ethyl cyanide |
4.980 |
6.240 |
-1.260 |
HCl |
Hydrogen chloride |
1.255 |
2.515 |
-1.259 |
CH3COOH |
Acetic acid |
3.896 |
5.149 |
-1.253 |
CH3OCH3 |
Dimethyl ether |
3.911 |
5.160 |
-1.249 |
N2H4 |
Hydrazine |
2.214 |
3.460 |
-1.246 |
C3H7OH |
1-Propanol |
5.425 |
6.670 |
-1.245 |
CHF2Cl |
difluorochloromethane |
3.196 |
4.440 |
-1.244 |
C2H4 |
Ethylene |
2.947 |
4.188 |
-1.241 |
C3H7OH |
1-Propanol |
5.434 |
6.670 |
-1.235 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.440 |
6.670 |
-1.230 |
CH3CH2OH |
Ethanol |
3.893 |
5.112 |
-1.219 |
PH3 |
Phosphine |
3.053 |
4.237 |
-1.183 |
CH2CCH2 |
allene |
4.514 |
5.690 |
-1.176 |
CHONH2 |
formamide |
2.919 |
4.080 |
-1.161 |
CHONH2 |
formamide |
2.919 |
4.080 |
-1.160 |
C2N2 |
Cyanogen |
3.858 |
5.015 |
-1.157 |
O3 |
Ozone |
1.931 |
3.079 |
-1.148 |
C2F6 |
hexafluoroethane |
3.526 |
4.668 |
-1.141 |
CH3OCHO |
methyl formate |
3.916 |
5.050 |
-1.135 |
CH3NO2 |
Methane, nitro- |
3.670 |
4.800 |
-1.129 |
CF3CHF2 |
pentafluoroethane |
3.494 |
4.623 |
-1.129 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.462 |
4.549 |
-1.087 |
C2H4O |
Ethylene oxide |
3.362 |
4.431 |
-1.069 |
Ar |
Argon atom |
0.606 |
1.664 |
-1.058 |
N(CH3)3 |
Trimethylamine |
6.026 |
7.076 |
-1.050 |
SO2 |
Sulfur dioxide |
2.853 |
3.882 |
-1.030 |
CH3COCH3 |
Acetone |
5.247 |
6.270 |
-1.023 |
CH3NHCH3 |
Dimethylamine |
4.430 |
5.447 |
-1.018 |
B |
Boron atom |
2.036 |
3.030 |
-0.994 |
SF6 |
Sulfur Hexafluoride |
3.499 |
4.490 |
-0.991 |
SO3 |
Sulfur trioxide |
3.308 |
4.297 |
-0.990 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.415 |
4.400 |
-0.985 |
C3H8 |
Propane |
4.954 |
5.921 |
-0.968 |
B2H6 |
Diborane |
4.166 |
5.115 |
-0.949 |
CH3NH2 |
methyl amine |
2.805 |
3.754 |
-0.948 |
NO2 |
Nitrogen dioxide |
1.974 |
2.910 |
-0.936 |
F2SO |
Thionyl Fluoride |
3.000 |
3.927 |
-0.927 |
HCOOH |
Formic acid |
2.398 |
3.319 |
-0.922 |
C2H6 |
Ethane |
3.326 |
4.226 |
-0.900 |
C3F6 |
hexafluoropropene |
4.941 |
5.838 |
-0.897 |
CH3OH |
Methyl alcohol |
2.314 |
3.210 |
-0.896 |
NH3 |
Ammonia |
1.211 |
2.103 |
-0.891 |
GeF4 |
Germanium tetrafluoride |
3.167 |
4.050 |
-0.882 |
N2O |
Nitrous oxide |
2.121 |
2.998 |
-0.876 |
HCOOH |
Formic acid |
2.443 |
3.319 |
-0.876 |
CH3CN |
Acetonitrile |
3.404 |
4.280 |
-0.876 |
NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.863 |
HCN |
Hydrogen cyanide |
1.748 |
2.593 |
-0.846 |
H2CO |
Formaldehyde |
1.936 |
2.770 |
-0.833 |
CHF3 |
Methane, trifluoro- |
1.971 |
2.801 |
-0.830 |
SiF4 |
Silicon tetrafluoride |
2.490 |
3.319 |
-0.830 |
C2H6 |
Ethane |
3.397 |
4.226 |
-0.829 |
CF4 |
Carbon tetrafluoride |
1.996 |
2.824 |
-0.828 |
C5H8 |
Spiropentane |
7.223 |
8.049 |
-0.827 |
CH2F2 |
Methane, difluoro- |
1.936 |
2.761 |
-0.825 |
C6F6 |
hexafluorobenzene |
8.772 |
9.580 |
-0.808 |
CH3CHO |
Acetaldehyde |
3.514 |
4.278 |
-0.764 |
C3H2N2 |
Malononitrile |
5.034 |
5.790 |
-0.756 |
BF3 |
Borane, trifluoro- |
1.676 |
2.420 |
-0.744 |
H2O |
Water |
0.758 |
1.501 |
-0.743 |
C5H12 |
Butane, 2-methyl- |
8.032 |
8.770 |
-0.738 |
C2H5F |
fluoroethane |
3.439 |
4.164 |
-0.725 |
PF5 |
Phosphorus pentafluoride |
2.939 |
3.650 |
-0.711 |
CO2 |
Carbon dioxide |
1.844 |
2.507 |
-0.664 |
CH3F |
Methyl fluoride |
1.893 |
2.540 |
-0.646 |
CH4 |
Methane |
1.833 |
2.448 |
-0.615 |
O2 |
Oxygen diatomic |
0.965 |
1.562 |
-0.597 |
FCN |
Cyanogen fluoride |
1.958 |
2.550 |
-0.592 |
GeH4 |
Germane |
4.196 |
4.770 |
-0.574 |
NO |
Nitric oxide |
1.127 |
1.698 |
-0.571 |
B3N3H6 |
borazine |
7.450 |
8.000 |
-0.550 |
CO |
Carbon monoxide |
1.416 |
1.953 |
-0.537 |
O2 |
Oxygen diatomic |
1.034 |
1.562 |
-0.528 |
N2 |
Nitrogen diatomic |
1.269 |
1.710 |
-0.441 |
CO |
Carbon monoxide |
1.548 |
1.953 |
-0.405 |
F2 |
Fluorine diatomic |
0.776 |
1.160 |
-0.384 |
HF |
Hydrogen fluoride |
0.419 |
0.800 |
-0.382 |
Ne |
Neon atom |
0.183 |
0.381 |
-0.198 |
Be |
Beryllium atom |
5.428 |
5.600 |
-0.172 |
N2 |
Nitrogen diatomic |
2.020 |
1.710 |
0.310 |
C10H8 |
Azulene |
15.972 |
15.520 |
0.452 |
K |
Potassium atom |
48.445 |
43.400 |
5.045 |
MgO |
magnesium oxide |
7.358 |
1.750 |
5.608 |
CaO |
Calcium monoxide |
12.603 |
2.841 |
9.763 |