species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.008 |
|
|
C60 |
Buckminsterfullerene |
68.443 |
79.000 |
-10.557 |
Li |
Lithium atom |
18.454 |
24.330 |
-5.876 |
C16H10 |
Pyrene |
24.886 |
29.720 |
-4.834 |
SiH3Cl |
chlorosilane |
4.442 |
9.113 |
-4.672 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.921 |
12.499 |
-4.579 |
ClF3 |
Chlorine trifluoride |
2.961 |
7.483 |
-4.523 |
ClF3 |
Chlorine trifluoride |
3.509 |
7.483 |
-3.974 |
C14H10 |
Anthracene |
22.786 |
26.700 |
-3.914 |
C6H5Br |
bromobenzene |
10.824 |
14.700 |
-3.876 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.027 |
17.886 |
-3.859 |
C24H12 |
Coronene |
38.709 |
42.499 |
-3.790 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.238 |
10.000 |
-3.762 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.304 |
10.000 |
-3.696 |
TiCl4 |
Titanium tetrachloride |
11.347 |
15.001 |
-3.653 |
PBr3 |
Phosphorus tribromide |
10.891 |
14.380 |
-3.489 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.963 |
11.301 |
-3.337 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.430 |
15.610 |
-3.180 |
PCl3 |
Phosphorus trichloride |
7.544 |
10.634 |
-3.089 |
GeCl4 |
Germanium Tetrachloride |
9.470 |
12.490 |
-3.020 |
CSe2 |
Carbon diselenide |
8.275 |
11.269 |
-2.994 |
CHBr3 |
bromoform |
8.864 |
11.840 |
-2.976 |
AsCl3 |
Arsenous trichloride |
8.445 |
11.370 |
-2.925 |
C10H22 |
Decane |
16.175 |
19.100 |
-2.925 |
SiCl4 |
Silane, tetrachloro- |
8.351 |
11.269 |
-2.919 |
CH2CHCHCH2 |
1,3-Butadiene |
6.024 |
8.881 |
-2.856 |
C5H12O |
1-Pentanol |
8.745 |
11.581 |
-2.836 |
C9H20 |
Nonane |
14.542 |
17.370 |
-2.829 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.453 |
10.260 |
-2.807 |
BCl3 |
Borane, trichloro- |
5.928 |
8.700 |
-2.772 |
C10H8 |
naphthalene |
14.635 |
17.400 |
-2.765 |
CCl3CHO |
trichloroacetaldehyde |
7.743 |
10.500 |
-2.757 |
CCl4 |
Carbon tetrachloride |
7.317 |
10.002 |
-2.686 |
C6H15N |
triethylamine |
10.742 |
13.380 |
-2.638 |
As4 |
Arsenic tetramer |
14.656 |
17.293 |
-2.637 |
Cl2CS |
Thiophosgene |
6.936 |
9.573 |
-2.636 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.545 |
10.120 |
-2.575 |
CS2 |
Carbon disulfide |
6.190 |
8.749 |
-2.559 |
C6H5CHO |
benzaldehyde |
10.288 |
12.800 |
-2.512 |
C6H5OCH3 |
Anisole |
10.646 |
13.100 |
-2.453 |
C6H5CHCH2 |
Styrene |
12.010 |
14.409 |
-2.399 |
C5H11Cl |
Pentane, 1-chloro- |
9.615 |
12.000 |
-2.385 |
CH3CHBrCH3 |
i-propyl bromide |
7.219 |
9.600 |
-2.381 |
BBr3 |
Boron tribromide |
8.971 |
11.351 |
-2.380 |
HCCCl |
Chloroacetylene |
3.697 |
6.070 |
-2.372 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.043 |
8.401 |
-2.358 |
CH2Cl2 |
Methylene chloride |
4.308 |
6.659 |
-2.352 |
CHCl3 |
Chloroform |
5.785 |
8.129 |
-2.345 |
CH2Br2 |
dibromomethane |
6.342 |
8.680 |
-2.338 |
CH2CHCHCH2 |
1,3-Butadiene |
6.563 |
8.881 |
-2.318 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.421 |
13.729 |
-2.309 |
CHClCCl2 |
Trichloroethylene |
7.458 |
9.751 |
-2.293 |
CFCl3 |
Trichloromonofluoromethane |
5.978 |
8.249 |
-2.272 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.801 |
8.030 |
-2.229 |
C2H3Br |
vinyl bromide |
5.364 |
7.590 |
-2.226 |
C6H12 |
hex-1-ene |
9.492 |
11.650 |
-2.158 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.993 |
8.150 |
-2.157 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.846 |
8.000 |
-2.154 |
C6H5OH |
phenol |
8.800 |
10.909 |
-2.110 |
CHFCl2 |
fluorodichloromethane |
4.512 |
6.611 |
-2.099 |
C5H12 |
Propane, 2,2-dimethyl- |
8.145 |
10.240 |
-2.095 |
C6H5Cl |
chlorobenzene |
9.766 |
11.861 |
-2.095 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.066 |
8.161 |
-2.094 |
C8H18 |
Octane |
13.172 |
15.239 |
-2.068 |
C6H5NH2 |
aniline |
9.520 |
11.581 |
-2.061 |
C2H3Cl |
Ethene, chloro- |
4.381 |
6.410 |
-2.029 |
C6H5F |
Fluorobenzene |
8.176 |
10.200 |
-2.024 |
BeH2 |
beryllium dihydride |
2.317 |
4.340 |
-2.023 |
C3H7OC3H7 |
di-n-propyl ether |
10.199 |
12.219 |
-2.021 |
CCl2O |
Phosgene |
4.779 |
6.790 |
-2.010 |
C5H5N |
Pyridine |
7.496 |
9.493 |
-1.997 |
Si2H6 |
disilane |
7.423 |
9.410 |
-1.987 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.846 |
7.830 |
-1.984 |
CH3SCH3 |
Dimethyl sulfide |
5.576 |
7.550 |
-1.974 |
C6H6 |
Benzene |
8.002 |
9.959 |
-1.957 |
C6H12 |
Cyclohexane |
9.057 |
11.000 |
-1.943 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.938 |
9.879 |
-1.942 |
Cl2 |
Chlorine diatomic |
2.670 |
4.610 |
-1.940 |
C2H6O2S |
Dimethyl sulfone |
6.464 |
8.401 |
-1.936 |
C6H4O2 |
parabenzoquinone |
9.301 |
11.229 |
-1.929 |
C3H7OC3H7 |
di-n-propyl ether |
10.299 |
12.219 |
-1.921 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.090 |
8.000 |
-1.911 |
C6H5CH3 |
toluene |
9.950 |
11.861 |
-1.910 |
CH3CH2Cl |
Ethyl chloride |
4.684 |
6.590 |
-1.906 |
C6H10 |
1-Hexyne |
8.997 |
10.900 |
-1.903 |
C5H10O |
3-Pentanone |
8.044 |
9.930 |
-1.886 |
CH2CHCH2CH2CH3 |
1-pentene |
7.775 |
9.650 |
-1.875 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.630 |
6.499 |
-1.869 |
C4H5N |
Pyrrole |
6.071 |
7.940 |
-1.869 |
P4 |
Phosphorus tetramer |
11.725 |
13.589 |
-1.863 |
C7H16 |
heptane |
11.519 |
13.371 |
-1.852 |
CH3CH2SH |
ethanethiol |
5.530 |
7.380 |
-1.849 |
CH3CH2CH2Br |
n-propyl bromide |
7.230 |
9.070 |
-1.840 |
C2H4S |
Thiirane |
5.073 |
6.910 |
-1.837 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.663 |
6.499 |
-1.837 |
CH3CH2CH2CN |
Butanenitrile |
6.573 |
8.400 |
-1.827 |
C6H10O |
cyclohexanone |
9.233 |
11.061 |
-1.827 |
C10H16 |
adamantane |
14.105 |
15.930 |
-1.824 |
CHCCH2CH3 |
1-Butyne |
5.590 |
7.410 |
-1.820 |
C6H12 |
Cyclohexane |
9.185 |
11.000 |
-1.815 |
CH3CH2SH |
ethanethiol |
5.565 |
7.380 |
-1.814 |
CF2Cl2 |
difluorodichloromethane |
4.556 |
6.370 |
-1.814 |
P |
Phosphorus atom |
1.820 |
3.630 |
-1.810 |
CH2ClCH2OH |
2-Chloroethanol |
5.082 |
6.880 |
-1.798 |
C4H4O |
Furan |
5.434 |
7.230 |
-1.796 |
C5H12O |
Propane, 1-ethoxy- |
8.884 |
10.680 |
-1.796 |
C4H10O |
Methyl propyl ether |
7.070 |
8.860 |
-1.790 |
N2O4 |
Dinitrogen tetroxide |
4.708 |
6.495 |
-1.787 |
C6H5NO2 |
Nitrobenzene |
10.478 |
12.259 |
-1.782 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.196 |
7.969 |
-1.773 |
NH2CH2CH2CH3 |
1-Propanamine |
5.930 |
7.700 |
-1.770 |
C5H10 |
2-Pentene, (E)- |
8.072 |
9.839 |
-1.767 |
C5H8O |
Cyclopentanone |
7.497 |
9.250 |
-1.753 |
C6H14 |
Hexane |
9.879 |
11.630 |
-1.750 |
Br2 |
Bromine diatomic |
4.684 |
6.431 |
-1.747 |
C2H8N2 |
Ethylenediamine |
5.458 |
7.200 |
-1.742 |
C3H4N2 |
1H-Pyrazole |
5.498 |
7.230 |
-1.731 |
H2Se |
Hydrogen selenide |
3.044 |
4.770 |
-1.726 |
BrCN |
Cyanogen bromide |
4.100 |
5.824 |
-1.724 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.061 |
7.769 |
-1.708 |
S |
Sulfur atom |
1.199 |
2.900 |
-1.701 |
C5H10O |
2-Pentanone |
8.232 |
9.930 |
-1.698 |
C2H5Br |
Ethyl bromide |
5.585 |
7.280 |
-1.696 |
C5H11N |
Piperidine |
8.640 |
10.320 |
-1.680 |
C3H4N2 |
1H-Imidazole |
5.426 |
7.090 |
-1.664 |
CH3Br |
methyl bromide |
3.950 |
5.610 |
-1.660 |
C5H12 |
Pentane |
8.249 |
9.879 |
-1.630 |
C5H11N |
Piperidine |
8.694 |
10.320 |
-1.626 |
C5H10 |
Cyclopentane |
7.547 |
9.170 |
-1.623 |
CH2CHCHO |
Acrolein |
4.767 |
6.379 |
-1.612 |
C4H4S |
Thiophene |
7.405 |
9.010 |
-1.605 |
C4H10O |
1-Butanol |
6.990 |
8.570 |
-1.580 |
CH2CHCH2CH3 |
1-Butene |
6.251 |
7.830 |
-1.579 |
C4H6O2 |
2,3-Butanedione |
6.624 |
8.201 |
-1.576 |
CH3COCH2CH3 |
2-Butanone |
6.619 |
8.190 |
-1.571 |
CH3CH2COOH |
Propanoic Acid |
5.391 |
6.960 |
-1.569 |
C4H8O2 |
Ethyl acetate |
7.071 |
8.620 |
-1.549 |
CHOCHCHCH3 |
2-Butenal |
6.955 |
8.500 |
-1.545 |
C3H7ONO |
Propyl nitrite |
6.969 |
8.500 |
-1.531 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.521 |
8.049 |
-1.528 |
CH3CCH |
propyne |
4.026 |
5.550 |
-1.524 |
C3H8O2 |
Methane, dimethoxy- |
6.177 |
7.700 |
-1.522 |
CH3CH2CH2CH3 |
Butane |
6.507 |
8.020 |
-1.512 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.370 |
7.880 |
-1.510 |
AsH3 |
Arsine |
3.959 |
5.468 |
-1.509 |
C4H2 |
Diacetylene |
5.302 |
6.811 |
-1.508 |
CHOCH2CH2CH3 |
Butanal |
6.677 |
8.180 |
-1.503 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.503 |
8.000 |
-1.497 |
C6H5CN |
phenyl cyanide |
10.485 |
11.981 |
-1.496 |
C3H7NO |
dimethylformamide |
6.317 |
7.809 |
-1.493 |
C4H10O |
2-Butanol, (.+/-.)- |
7.081 |
8.570 |
-1.489 |
C3H8O3 |
1,2,3-Propanetriol |
6.383 |
7.860 |
-1.477 |
CF3Br |
Bromotrifluoromethane |
4.174 |
5.650 |
-1.476 |
H2S |
Hydrogen sulfide |
2.155 |
3.631 |
-1.476 |
CH3CCCH3 |
2-Butyne |
6.007 |
7.480 |
-1.473 |
C2H5SC2H5 |
Diethyl sulfide |
9.081 |
10.549 |
-1.468 |
PF3 |
Phosphorus trifluoride |
2.950 |
4.414 |
-1.465 |
CH2CHCHO |
Acrolein |
4.919 |
6.379 |
-1.461 |
CH3Cl |
Methyl chloride |
2.956 |
4.416 |
-1.460 |
C4H10O |
Ethoxy ethane |
7.274 |
8.730 |
-1.455 |
SiH4 |
Silane |
3.329 |
4.777 |
-1.448 |
C3F8 |
perfluoropropane |
5.077 |
6.525 |
-1.447 |
OCS |
Carbonyl sulfide |
3.644 |
5.090 |
-1.446 |
C3H7ONO |
Propyl nitrite |
7.060 |
8.500 |
-1.440 |
CF3Cl |
Methane, chlorotrifluoro- |
3.213 |
4.650 |
-1.437 |
HBr |
hydrogen bromide |
2.204 |
3.616 |
-1.412 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.184 |
9.591 |
-1.406 |
CH3CH(CH3)CH3 |
Isobutane |
6.607 |
8.009 |
-1.402 |
CH3CH2NH2 |
Ethylamine |
4.477 |
5.870 |
-1.392 |
CH2CO |
Ketene |
3.016 |
4.400 |
-1.384 |
CH2FCl |
fluorochloromethane |
3.134 |
4.509 |
-1.375 |
HCOOC2H5 |
Ethyl formate |
5.520 |
6.880 |
-1.360 |
CH2CHCH3 |
Propene |
4.630 |
5.990 |
-1.359 |
CH3CH2CHO |
Propanal |
4.992 |
6.350 |
-1.358 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.527 |
7.880 |
-1.354 |
C4H8O2 |
1,4-Dioxane |
7.082 |
8.430 |
-1.348 |
Cl |
Chlorine atom |
0.833 |
2.180 |
-1.347 |
C2H2 |
Acetylene |
2.152 |
3.487 |
-1.335 |
CH3SH |
Methanethiol |
3.868 |
5.186 |
-1.318 |
SeF6 |
Selenium hexafluoride |
4.002 |
5.320 |
-1.318 |
C2H6O2 |
1,2-Ethanediol |
4.397 |
5.710 |
-1.313 |
C4H5N |
(E)-2-Butenenitrile |
6.898 |
8.201 |
-1.303 |
C3H5Cl |
1-Propene, 3-chloro- |
6.110 |
7.400 |
-1.291 |
CH3COCH3 |
Acetone |
4.989 |
6.270 |
-1.280 |
C2H5CN |
ethyl cyanide |
4.961 |
6.240 |
-1.279 |
C3H6 |
Cyclopropane |
4.363 |
5.640 |
-1.277 |
CH3OCH3 |
Dimethyl ether |
3.894 |
5.160 |
-1.266 |
CH3COOCH3 |
methyl acetate |
5.545 |
6.811 |
-1.266 |
C3H7OH |
1-Propanol |
5.406 |
6.670 |
-1.263 |
HCl |
Hydrogen chloride |
1.255 |
2.515 |
-1.260 |
C2H4 |
Ethylene |
2.936 |
4.188 |
-1.252 |
CH3CH2OH |
Ethanol |
3.878 |
5.112 |
-1.234 |
CHF2Cl |
difluorochloromethane |
3.213 |
4.440 |
-1.226 |
CH3CONH2 |
Acetamide |
4.448 |
5.670 |
-1.222 |
CH3COOH |
Acetic acid |
3.938 |
5.149 |
-1.211 |
PH3 |
Phosphine |
3.026 |
4.237 |
-1.211 |
CH2CCH2 |
allene |
4.491 |
5.690 |
-1.199 |
N2H4 |
Hydrazine |
2.269 |
3.460 |
-1.191 |
C3H6O3 |
1,3,5-Trioxane |
5.832 |
7.020 |
-1.187 |
CHONH2 |
formamide |
2.904 |
4.080 |
-1.176 |
CHONH2 |
formamide |
2.904 |
4.080 |
-1.176 |
C2N2 |
Cyanogen |
3.843 |
5.015 |
-1.171 |
O3 |
Ozone |
1.929 |
3.079 |
-1.150 |
CF3CHF2 |
pentafluoroethane |
3.475 |
4.623 |
-1.148 |
C3H7OH |
1-Propanol |
5.524 |
6.670 |
-1.146 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.526 |
6.670 |
-1.143 |
CH3NO2 |
Methane, nitro- |
3.657 |
4.800 |
-1.142 |
C2F6 |
hexafluoroethane |
3.533 |
4.668 |
-1.134 |
B |
Boron atom |
1.933 |
3.030 |
-1.097 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.465 |
4.549 |
-1.084 |
CH3OCHO |
methyl formate |
3.968 |
5.050 |
-1.082 |
C2H4O |
Ethylene oxide |
3.350 |
4.431 |
-1.081 |
Ar |
Argon atom |
0.608 |
1.664 |
-1.057 |
SO2 |
Sulfur dioxide |
2.830 |
3.882 |
-1.053 |
SO3 |
Sulfur trioxide |
3.279 |
4.297 |
-1.018 |
SF6 |
Sulfur Hexafluoride |
3.478 |
4.490 |
-1.012 |
C3H8 |
Propane |
4.939 |
5.921 |
-0.982 |
B2H6 |
Diborane |
4.134 |
5.115 |
-0.982 |
F2SO |
Thionyl Fluoride |
2.966 |
3.927 |
-0.961 |
CH3NH2 |
methyl amine |
2.796 |
3.754 |
-0.957 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.447 |
4.400 |
-0.953 |
NO2 |
Nitrogen dioxide |
1.967 |
2.910 |
-0.944 |
HCOOH |
Formic acid |
2.384 |
3.319 |
-0.936 |
N(CH3)3 |
Trimethylamine |
6.141 |
7.076 |
-0.934 |
CH3NHCH3 |
Dimethylamine |
4.514 |
5.447 |
-0.933 |
C3F6 |
hexafluoropropene |
4.911 |
5.838 |
-0.927 |
GeF4 |
Germanium tetrafluoride |
3.133 |
4.050 |
-0.917 |
C2H6 |
Ethane |
3.317 |
4.226 |
-0.909 |
CH3OH |
Methyl alcohol |
2.304 |
3.210 |
-0.906 |
NH3 |
Ammonia |
1.209 |
2.103 |
-0.894 |
HCOOH |
Formic acid |
2.427 |
3.319 |
-0.892 |
CH3CN |
Acetonitrile |
3.389 |
4.280 |
-0.891 |
N2O |
Nitrous oxide |
2.113 |
2.998 |
-0.885 |
NF3 |
Nitrogen trifluoride |
1.937 |
2.810 |
-0.873 |
C6F6 |
hexafluorobenzene |
8.710 |
9.580 |
-0.871 |
HCN |
Hydrogen cyanide |
1.740 |
2.593 |
-0.853 |
H2CO |
Formaldehyde |
1.924 |
2.770 |
-0.846 |
CHF3 |
Methane, trifluoro- |
1.958 |
2.801 |
-0.842 |
C2H6 |
Ethane |
3.387 |
4.226 |
-0.839 |
CH2F2 |
Methane, difluoro- |
1.924 |
2.761 |
-0.837 |
SiF4 |
Silicon tetrafluoride |
2.486 |
3.319 |
-0.833 |
CF4 |
Carbon tetrafluoride |
1.998 |
2.824 |
-0.827 |
CH3CHO |
Acetaldehyde |
3.497 |
4.278 |
-0.781 |
H2O |
Water |
0.755 |
1.501 |
-0.746 |
PF5 |
Phosphorus pentafluoride |
2.907 |
3.650 |
-0.742 |
C5H8 |
Spiropentane |
7.307 |
8.049 |
-0.742 |
BF3 |
Borane, trifluoro- |
1.680 |
2.420 |
-0.740 |
C3H2N2 |
Malononitrile |
5.052 |
5.790 |
-0.737 |
CO2 |
Carbon dioxide |
1.835 |
2.507 |
-0.673 |
C2H5F |
fluoroethane |
3.493 |
4.164 |
-0.671 |
CH3F |
Methyl fluoride |
1.884 |
2.540 |
-0.656 |
CH4 |
Methane |
1.827 |
2.448 |
-0.621 |
GeH4 |
Germane |
4.167 |
4.770 |
-0.603 |
O2 |
Oxygen diatomic |
0.961 |
1.562 |
-0.601 |
C5H12 |
Butane, 2-methyl- |
8.172 |
8.770 |
-0.598 |
FCN |
Cyanogen fluoride |
1.953 |
2.550 |
-0.597 |
NO |
Nitric oxide |
1.120 |
1.698 |
-0.578 |
CO |
Carbon monoxide |
1.409 |
1.953 |
-0.545 |
O2 |
Oxygen diatomic |
1.027 |
1.562 |
-0.535 |
B3N3H6 |
borazine |
7.539 |
8.000 |
-0.462 |
N2 |
Nitrogen diatomic |
1.262 |
1.710 |
-0.448 |
Be |
Beryllium atom |
5.157 |
5.600 |
-0.443 |
HD |
Deuterium hydride |
0.373 |
0.791 |
-0.417 |
H2 |
Hydrogen diatomic |
0.373 |
0.787 |
-0.414 |
D2 |
Deuterium diatomic |
0.373 |
0.783 |
-0.410 |
F2 |
Fluorine diatomic |
0.776 |
1.160 |
-0.384 |
HF |
Hydrogen fluoride |
0.424 |
0.800 |
-0.376 |
CO |
Carbon monoxide |
1.579 |
1.953 |
-0.374 |
N2 |
Nitrogen diatomic |
1.613 |
1.710 |
-0.097 |
C10H8 |
Azulene |
15.892 |
15.520 |
0.372 |
MgO |
magnesium oxide |
7.224 |
1.750 |
5.474 |
CaO |
Calcium monoxide |
12.393 |
2.841 |
9.552 |