species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.543 |
|
|
ClF3 |
Chlorine trifluoride |
3.614 |
7.483 |
-3.869 |
ClF3 |
Chlorine trifluoride |
4.079 |
7.483 |
-3.404 |
SiH3Cl |
chlorosilane |
5.856 |
9.113 |
-3.257 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.588 |
10.000 |
-2.412 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.679 |
10.000 |
-2.321 |
C6H5Br |
bromobenzene |
12.725 |
14.700 |
-1.975 |
CSe2 |
Carbon diselenide |
9.481 |
11.269 |
-1.788 |
CS2 |
Carbon disulfide |
7.065 |
8.749 |
-1.683 |
CH2CHCHCH2 |
1,3-Butadiene |
7.370 |
8.881 |
-1.511 |
CHBr3 |
bromoform |
10.549 |
11.840 |
-1.291 |
BCl3 |
Borane, trichloro- |
7.418 |
8.700 |
-1.282 |
HCCCl |
Chloroacetylene |
4.789 |
6.070 |
-1.281 |
PBr3 |
Phosphorus tribromide |
13.110 |
14.380 |
-1.270 |
C2H3Br |
vinyl bromide |
6.376 |
7.590 |
-1.214 |
Cl2CS |
Thiophosgene |
8.363 |
9.573 |
-1.210 |
CH2Cl2 |
Methylene chloride |
5.478 |
6.659 |
-1.182 |
CH2Br2 |
dibromomethane |
7.517 |
8.680 |
-1.163 |
AsCl3 |
Arsenous trichloride |
10.237 |
11.370 |
-1.133 |
Cl2 |
Chlorine diatomic |
3.478 |
4.610 |
-1.132 |
H2Se |
Hydrogen selenide |
3.700 |
4.770 |
-1.070 |
Br2 |
Bromine diatomic |
5.394 |
6.431 |
-1.037 |
BrCN |
Cyanogen bromide |
4.797 |
5.824 |
-1.027 |
HBr |
hydrogen bromide |
2.622 |
3.616 |
-0.993 |
CHFCl2 |
fluorodichloromethane |
5.625 |
6.611 |
-0.986 |
P |
Phosphorus atom |
2.648 |
3.630 |
-0.982 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.301 |
10.260 |
-0.959 |
CH3Br |
methyl bromide |
4.671 |
5.610 |
-0.939 |
O3 |
Ozone |
2.168 |
3.079 |
-0.911 |
C2H4S |
Thiirane |
5.999 |
6.910 |
-0.911 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.516 |
8.401 |
-0.884 |
Cl |
Chlorine atom |
1.316 |
2.180 |
-0.864 |
CCl3CHO |
trichloroacetaldehyde |
9.664 |
10.500 |
-0.836 |
CH3CHBrCH3 |
i-propyl bromide |
8.771 |
9.600 |
-0.829 |
OCS |
Carbonyl sulfide |
4.281 |
5.090 |
-0.809 |
CCl4 |
Carbon tetrachloride |
9.196 |
10.002 |
-0.806 |
CHCl3 |
Chloroform |
7.326 |
8.129 |
-0.803 |
H2S |
Hydrogen sulfide |
2.837 |
3.631 |
-0.793 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.724 |
6.499 |
-0.775 |
N2O4 |
Dinitrogen tetroxide |
5.742 |
6.495 |
-0.753 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.753 |
6.499 |
-0.747 |
GeCl4 |
Germanium Tetrachloride |
11.748 |
12.490 |
-0.742 |
C16H10 |
Pyrene |
28.995 |
29.720 |
-0.725 |
CH3SCH3 |
Dimethyl sulfide |
6.829 |
7.550 |
-0.721 |
HCl |
Hydrogen chloride |
1.802 |
2.515 |
-0.713 |
CF3Br |
Bromotrifluoromethane |
4.953 |
5.650 |
-0.697 |
CF2Cl2 |
difluorodichloromethane |
5.685 |
6.370 |
-0.686 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.317 |
8.000 |
-0.683 |
Ar |
Argon atom |
0.988 |
1.664 |
-0.677 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.935 |
15.610 |
-0.674 |
CH2CO |
Ketene |
3.728 |
4.400 |
-0.671 |
CH3Cl |
Methyl chloride |
3.753 |
4.416 |
-0.663 |
NO2 |
Nitrogen dioxide |
2.260 |
2.910 |
-0.651 |
AsH3 |
Arsine |
4.824 |
5.468 |
-0.644 |
CF3Cl |
Methane, chlorotrifluoro- |
4.006 |
4.650 |
-0.644 |
CH2FCl |
fluorochloromethane |
3.875 |
4.509 |
-0.634 |
BBr3 |
Boron tribromide |
10.723 |
11.351 |
-0.628 |
CH3CH2SH |
ethanethiol |
6.752 |
7.380 |
-0.627 |
C4H4O |
Furan |
6.640 |
7.230 |
-0.590 |
SO2 |
Sulfur dioxide |
3.295 |
3.882 |
-0.588 |
C4H5N |
Pyrrole |
7.354 |
7.940 |
-0.586 |
CH3CCH |
propyne |
4.976 |
5.550 |
-0.574 |
C2H2 |
Acetylene |
2.916 |
3.487 |
-0.571 |
C2H6O2S |
Dimethyl sulfone |
7.834 |
8.401 |
-0.566 |
C6H5F |
Fluorobenzene |
9.637 |
10.200 |
-0.563 |
N2O |
Nitrous oxide |
2.445 |
2.998 |
-0.553 |
CH2ClCH2OH |
2-Chloroethanol |
6.336 |
6.880 |
-0.545 |
CH3CH2SH |
ethanethiol |
6.835 |
7.380 |
-0.545 |
CH3CH2CH2CN |
Butanenitrile |
7.859 |
8.400 |
-0.541 |
N2H4 |
Hydrazine |
2.927 |
3.460 |
-0.534 |
CH2CHCHO |
Acrolein |
5.848 |
6.379 |
-0.532 |
C2H5Br |
Ethyl bromide |
6.752 |
7.280 |
-0.529 |
C6H5CHO |
benzaldehyde |
12.273 |
12.800 |
-0.527 |
C2H4 |
Ethylene |
3.661 |
4.188 |
-0.527 |
C2H8N2 |
Ethylenediamine |
6.706 |
7.200 |
-0.495 |
C6H5OCH3 |
Anisole |
12.607 |
13.100 |
-0.493 |
CHCCH2CH3 |
1-Butyne |
6.925 |
7.410 |
-0.485 |
CHF2Cl |
difluorochloromethane |
3.976 |
4.440 |
-0.463 |
C2N2 |
Cyanogen |
4.552 |
5.015 |
-0.462 |
NF3 |
Nitrogen trifluoride |
2.350 |
2.810 |
-0.460 |
C6H5OH |
phenol |
10.465 |
10.909 |
-0.444 |
C6H12 |
Cyclohexane |
10.565 |
11.000 |
-0.434 |
B |
Boron atom |
2.597 |
3.030 |
-0.433 |
CH3NO2 |
Methane, nitro- |
4.378 |
4.800 |
-0.422 |
O2 |
Oxygen diatomic |
1.145 |
1.562 |
-0.417 |
C3H4N2 |
1H-Imidazole |
6.676 |
7.090 |
-0.414 |
CH2F2 |
Methane, difluoro- |
2.353 |
2.761 |
-0.408 |
SO3 |
Sulfur trioxide |
3.891 |
4.297 |
-0.407 |
F2SO |
Thionyl Fluoride |
3.523 |
3.927 |
-0.404 |
H2O |
Water |
1.099 |
1.501 |
-0.402 |
C2H4O |
Ethylene oxide |
4.029 |
4.431 |
-0.402 |
NH3 |
Ammonia |
1.701 |
2.103 |
-0.402 |
C6H6 |
Benzene |
9.561 |
9.959 |
-0.398 |
NH2CH2CH2CH3 |
1-Propanamine |
7.304 |
7.700 |
-0.396 |
CH2CHCHO |
Acrolein |
5.985 |
6.379 |
-0.394 |
HCN |
Hydrogen cyanide |
2.201 |
2.593 |
-0.393 |
NO |
Nitric oxide |
1.309 |
1.698 |
-0.389 |
CHF3 |
Methane, trifluoro- |
2.417 |
2.801 |
-0.384 |
CH3SH |
Methanethiol |
4.804 |
5.186 |
-0.383 |
C3H6 |
Cyclopropane |
5.258 |
5.640 |
-0.382 |
H2CO |
Formaldehyde |
2.388 |
2.770 |
-0.381 |
C6H4O2 |
parabenzoquinone |
10.867 |
11.229 |
-0.363 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.188 |
4.549 |
-0.362 |
CF3CHF2 |
pentafluoroethane |
4.263 |
4.623 |
-0.361 |
C5H8O |
Cyclopentanone |
8.897 |
9.250 |
-0.353 |
C10H8 |
naphthalene |
17.051 |
17.400 |
-0.348 |
CHONH2 |
formamide |
3.731 |
4.080 |
-0.348 |
CHONH2 |
formamide |
3.732 |
4.080 |
-0.347 |
CH3CH2COOH |
Propanoic Acid |
6.616 |
6.960 |
-0.344 |
SeF6 |
Selenium hexafluoride |
4.980 |
5.320 |
-0.340 |
F2 |
Fluorine diatomic |
0.823 |
1.160 |
-0.337 |
CH2CHCH3 |
Propene |
5.660 |
5.990 |
-0.330 |
CH3CH2CH2Br |
n-propyl bromide |
8.741 |
9.070 |
-0.329 |
C2F6 |
hexafluoroethane |
4.342 |
4.668 |
-0.326 |
CH3CH2OH |
Ethanol |
4.790 |
5.112 |
-0.323 |
C14H10 |
Anthracene |
26.388 |
26.700 |
-0.312 |
CH3OH |
Methyl alcohol |
2.903 |
3.210 |
-0.307 |
HCOOH |
Formic acid |
3.012 |
3.319 |
-0.307 |
SF6 |
Sulfur Hexafluoride |
4.185 |
4.490 |
-0.305 |
C6H10O |
cyclohexanone |
10.762 |
11.061 |
-0.298 |
C3F8 |
perfluoropropane |
6.232 |
6.525 |
-0.293 |
C2H5CN |
ethyl cyanide |
5.950 |
6.240 |
-0.290 |
CO2 |
Carbon dioxide |
2.220 |
2.507 |
-0.288 |
CH3OCH3 |
Dimethyl ether |
4.876 |
5.160 |
-0.284 |
As4 |
Arsenic tetramer |
17.016 |
17.293 |
-0.277 |
C5H10 |
Cyclopentane |
8.893 |
9.170 |
-0.276 |
CH3CH2CHO |
Propanal |
6.094 |
6.350 |
-0.255 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.797 |
8.049 |
-0.252 |
GeF4 |
Germanium tetrafluoride |
3.798 |
4.050 |
-0.252 |
SiH4 |
Silane |
4.527 |
4.777 |
-0.251 |
N2 |
Nitrogen diatomic |
1.461 |
1.710 |
-0.249 |
CH3COCH2CH3 |
2-Butanone |
7.942 |
8.190 |
-0.248 |
Si2H6 |
disilane |
9.164 |
9.410 |
-0.246 |
C3H7NO |
dimethylformamide |
7.564 |
7.809 |
-0.245 |
CH2CHCH2CH2CH3 |
1-pentene |
9.406 |
9.650 |
-0.244 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.728 |
7.969 |
-0.241 |
HF |
Hydrogen fluoride |
0.561 |
0.800 |
-0.239 |
HCOOH |
Formic acid |
3.083 |
3.319 |
-0.237 |
C4H6O2 |
2,3-Butanedione |
7.973 |
8.201 |
-0.228 |
CH3NH2 |
methyl amine |
3.527 |
3.754 |
-0.226 |
CH3F |
Methyl fluoride |
2.314 |
2.540 |
-0.226 |
CO |
Carbon monoxide |
1.727 |
1.953 |
-0.226 |
CH2CHCH2CH3 |
1-Butene |
7.605 |
7.830 |
-0.226 |
C6H5Cl |
chlorobenzene |
11.638 |
11.861 |
-0.223 |
C6H5CHCH2 |
Styrene |
14.193 |
14.409 |
-0.216 |
CH2CCH2 |
allene |
5.489 |
5.690 |
-0.201 |
PH3 |
Phosphine |
4.036 |
4.237 |
-0.201 |
C6H12 |
hex-1-ene |
11.453 |
11.650 |
-0.197 |
C5H10O |
3-Pentanone |
9.734 |
9.930 |
-0.196 |
HD |
Deuterium hydride |
0.605 |
0.791 |
-0.185 |
C4H10O |
Methyl propyl ether |
8.675 |
8.860 |
-0.185 |
CH3CN |
Acetonitrile |
4.096 |
4.280 |
-0.184 |
B2H6 |
Diborane |
4.932 |
5.115 |
-0.183 |
H2 |
Hydrogen diatomic |
0.605 |
0.787 |
-0.182 |
D2 |
Deuterium diatomic |
0.605 |
0.783 |
-0.178 |
C6H5CH3 |
toluene |
11.699 |
11.861 |
-0.162 |
C3H8O2 |
Methane, dimethoxy- |
7.539 |
7.700 |
-0.161 |
FCN |
Cyanogen fluoride |
2.394 |
2.550 |
-0.156 |
CH3COCH3 |
Acetone |
6.119 |
6.270 |
-0.151 |
C5H11N |
Piperidine |
10.179 |
10.320 |
-0.140 |
CH2CHCH2CH2CH3 |
1-pentene |
9.522 |
9.650 |
-0.127 |
CH3CH2CH2CH3 |
Butane |
7.893 |
8.020 |
-0.127 |
CH3CH(CH3)CH3 |
Isobutane |
7.885 |
8.009 |
-0.125 |
HCOOC2H5 |
Ethyl formate |
6.758 |
6.880 |
-0.122 |
CH4 |
Methane |
2.328 |
2.448 |
-0.120 |
PF5 |
Phosphorus pentafluoride |
3.536 |
3.650 |
-0.114 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.776 |
17.886 |
-0.110 |
C2H6 |
Ethane |
4.122 |
4.226 |
-0.105 |
C6H15N |
triethylamine |
13.285 |
13.380 |
-0.095 |
C4H2 |
Diacetylene |
6.738 |
6.811 |
-0.072 |
C4H10O |
1-Butanol |
8.501 |
8.570 |
-0.068 |
C3H7OH |
1-Propanol |
6.606 |
6.670 |
-0.064 |
C5H11N |
Piperidine |
10.258 |
10.320 |
-0.061 |
C2H6 |
Ethane |
4.168 |
4.226 |
-0.059 |
H2+ |
Hydrogen cation |
0.414 |
0.469 |
-0.055 |
C3H7OH |
1-Propanol |
6.626 |
6.670 |
-0.043 |
C3H6O3 |
1,3,5-Trioxane |
7.011 |
7.020 |
-0.008 |
C2H5F |
fluoroethane |
4.164 |
4.164 |
-0.000 |
C4H8O2 |
Ethyl acetate |
8.644 |
8.620 |
0.024 |
CH3CHO |
Acetaldehyde |
4.330 |
4.278 |
0.052 |
C3H5Cl |
1-Propene, 3-chloro- |
7.476 |
7.400 |
0.076 |
C3H7ONO |
Propyl nitrite |
8.584 |
8.500 |
0.085 |
C9H20 |
Nonane |
17.463 |
17.370 |
0.093 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.823 |
13.729 |
0.094 |
C3H8 |
Propane |
6.028 |
5.921 |
0.107 |
CO |
Carbon monoxide |
2.077 |
1.953 |
0.124 |
C3F6 |
hexafluoropropene |
5.964 |
5.838 |
0.125 |
C3H2N2 |
Malononitrile |
5.942 |
5.790 |
0.153 |
C3H7ONO |
Propyl nitrite |
8.687 |
8.500 |
0.187 |
C3H7OC3H7 |
di-n-propyl ether |
12.407 |
12.219 |
0.187 |
C7H16 |
heptane |
13.593 |
13.371 |
0.223 |
GeH4 |
Germane |
4.994 |
4.770 |
0.224 |
C10H16 |
adamantane |
16.158 |
15.930 |
0.228 |
N2 |
Nitrogen diatomic |
1.978 |
1.710 |
0.268 |
C6H5CN |
phenyl cyanide |
12.257 |
11.981 |
0.276 |
C8H18 |
Octane |
15.523 |
15.239 |
0.283 |
C10H22 |
Decane |
19.409 |
19.100 |
0.309 |
C60 |
Buckminsterfullerene |
79.316 |
79.000 |
0.316 |
C3H7OC3H7 |
di-n-propyl ether |
12.545 |
12.219 |
0.326 |
C6F6 |
hexafluorobenzene |
10.262 |
9.580 |
0.682 |
B3N3H6 |
borazine |
9.142 |
8.000 |
1.142 |
C12H10 |
biphenyl |
20.792 |
19.640 |
1.152 |
C24H12 |
Coronene |
44.976 |
42.499 |
2.476 |
C10H8 |
Azulene |
18.481 |
15.520 |
2.961 |
CaO |
Calcium monoxide |
8.625 |
2.841 |
5.784 |