species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.027 |
|
|
SiH3Cl |
chlorosilane |
4.979 |
9.113 |
-4.135 |
ClF3 |
Chlorine trifluoride |
3.710 |
7.483 |
-3.774 |
ClF3 |
Chlorine trifluoride |
4.375 |
7.483 |
-3.108 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.991 |
10.000 |
-3.009 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.046 |
10.000 |
-2.954 |
Li |
Lithium atom |
21.641 |
24.330 |
-2.689 |
TiCl4 |
Titanium tetrachloride |
12.758 |
15.001 |
-2.243 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.664 |
17.886 |
-2.222 |
C6H5Br |
bromobenzene |
12.634 |
14.700 |
-2.066 |
PBr3 |
Phosphorus tribromide |
12.318 |
14.380 |
-2.062 |
CSe2 |
Carbon diselenide |
9.234 |
11.269 |
-2.035 |
BCl3 |
Borane, trichloro- |
6.747 |
8.700 |
-1.953 |
AsCl3 |
Arsenous trichloride |
9.451 |
11.370 |
-1.919 |
CS2 |
Carbon disulfide |
6.838 |
8.749 |
-1.911 |
GeCl4 |
Germanium Tetrachloride |
10.608 |
12.490 |
-1.883 |
BeH2 |
beryllium dihydride |
2.480 |
4.340 |
-1.861 |
CHBr3 |
bromoform |
10.171 |
11.840 |
-1.669 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.960 |
15.610 |
-1.650 |
HCCCl |
Chloroacetylene |
4.427 |
6.070 |
-1.643 |
CH2Cl2 |
Methylene chloride |
5.056 |
6.659 |
-1.604 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.679 |
10.260 |
-1.582 |
Cl2CS |
Thiophosgene |
8.001 |
9.573 |
-1.571 |
CH2CHCHCH2 |
1,3-Butadiene |
7.352 |
8.881 |
-1.529 |
Cl2 |
Chlorine diatomic |
3.093 |
4.610 |
-1.517 |
P |
Phosphorus atom |
2.159 |
3.630 |
-1.471 |
CH2Br2 |
dibromomethane |
7.260 |
8.680 |
-1.420 |
C9H20 |
Nonane |
15.976 |
17.370 |
-1.395 |
Si2H6 |
disilane |
8.024 |
9.410 |
-1.386 |
C10H22 |
Decane |
17.746 |
19.100 |
-1.353 |
CCl3CHO |
trichloroacetaldehyde |
9.175 |
10.500 |
-1.326 |
H2Se |
Hydrogen selenide |
3.473 |
4.770 |
-1.297 |
CCl4 |
Carbon tetrachloride |
8.712 |
10.002 |
-1.291 |
CH3CHBrCH3 |
i-propyl bromide |
8.312 |
9.600 |
-1.288 |
C2H3Br |
vinyl bromide |
6.307 |
7.590 |
-1.283 |
CHFCl2 |
fluorodichloromethane |
5.333 |
6.611 |
-1.278 |
AsH3 |
Arsine |
4.197 |
5.468 |
-1.271 |
CHCl3 |
Chloroform |
6.897 |
8.129 |
-1.233 |
As4 |
Arsenic tetramer |
16.093 |
17.293 |
-1.201 |
C16H10 |
Pyrene |
28.522 |
29.720 |
-1.198 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.804 |
8.000 |
-1.196 |
CH3SCH3 |
Dimethyl sulfide |
6.358 |
7.550 |
-1.192 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.212 |
8.401 |
-1.189 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.319 |
6.499 |
-1.180 |
CH3Br |
methyl bromide |
4.431 |
5.610 |
-1.179 |
C6H12 |
Cyclohexane |
9.824 |
11.000 |
-1.176 |
C2H4S |
Thiirane |
5.735 |
6.910 |
-1.175 |
Br2 |
Bromine diatomic |
5.262 |
6.431 |
-1.169 |
Cl |
Chlorine atom |
1.036 |
2.180 |
-1.144 |
BBr3 |
Boron tribromide |
10.214 |
11.351 |
-1.137 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.368 |
6.499 |
-1.132 |
C6H15N |
triethylamine |
12.251 |
13.380 |
-1.129 |
BrCN |
Cyanogen bromide |
4.697 |
5.824 |
-1.127 |
SiH4 |
Silane |
3.683 |
4.777 |
-1.095 |
HBr |
hydrogen bromide |
2.524 |
3.616 |
-1.091 |
CH3CH2SH |
ethanethiol |
6.315 |
7.380 |
-1.064 |
H2S |
Hydrogen sulfide |
2.570 |
3.631 |
-1.060 |
CH3Cl |
Methyl chloride |
3.359 |
4.416 |
-1.056 |
C8H18 |
Octane |
14.208 |
15.239 |
-1.031 |
CH2ClCH2OH |
2-Chloroethanol |
5.865 |
6.880 |
-1.016 |
CH3CH2CH2CN |
Butanenitrile |
7.394 |
8.400 |
-1.006 |
C4H10O |
Methyl propyl ether |
7.875 |
8.860 |
-0.985 |
HCl |
Hydrogen chloride |
1.536 |
2.515 |
-0.978 |
C2H6O2S |
Dimethyl sulfone |
7.427 |
8.401 |
-0.973 |
C3H8O2 |
Methane, dimethoxy- |
6.729 |
7.700 |
-0.971 |
CH3CH2SH |
ethanethiol |
6.410 |
7.380 |
-0.970 |
OCS |
Carbonyl sulfide |
4.150 |
5.090 |
-0.940 |
C7H16 |
heptane |
12.446 |
13.371 |
-0.925 |
C5H10 |
Cyclopentane |
8.251 |
9.170 |
-0.918 |
C5H10O |
3-Pentanone |
9.018 |
9.930 |
-0.912 |
NH2CH2CH2CH3 |
1-Propanamine |
6.789 |
7.700 |
-0.911 |
Ar |
Argon atom |
0.762 |
1.664 |
-0.902 |
CH2FCl |
fluorochloromethane |
3.618 |
4.509 |
-0.892 |
CF2Cl2 |
difluorodichloromethane |
5.480 |
6.370 |
-0.891 |
C3H7OC3H7 |
di-n-propyl ether |
11.342 |
12.219 |
-0.877 |
C6H10O |
cyclohexanone |
10.188 |
11.061 |
-0.873 |
CHCCH2CH3 |
1-Butyne |
6.539 |
7.410 |
-0.870 |
C2H5Br |
Ethyl bromide |
6.413 |
7.280 |
-0.867 |
CH3CCH |
propyne |
4.694 |
5.550 |
-0.856 |
C3H7OC3H7 |
di-n-propyl ether |
11.373 |
12.219 |
-0.846 |
CH3CH2CH2Br |
n-propyl bromide |
8.234 |
9.070 |
-0.836 |
N2O4 |
Dinitrogen tetroxide |
5.670 |
6.495 |
-0.825 |
C2H8N2 |
Ethylenediamine |
6.380 |
7.200 |
-0.820 |
CH3CH2CH2CH3 |
Butane |
7.200 |
8.020 |
-0.820 |
C6H12 |
hex-1-ene |
10.835 |
11.650 |
-0.815 |
PH3 |
Phosphine |
3.425 |
4.237 |
-0.812 |
C6H5OCH3 |
Anisole |
12.294 |
13.100 |
-0.806 |
C5H8O |
Cyclopentanone |
8.445 |
9.250 |
-0.805 |
CH3COCH2CH3 |
2-Butanone |
7.385 |
8.190 |
-0.805 |
C14H10 |
Anthracene |
25.907 |
26.700 |
-0.793 |
C4H10O |
1-Butanol |
7.788 |
8.570 |
-0.782 |
C5H11N |
Piperidine |
9.541 |
10.320 |
-0.779 |
CH3OCH3 |
Dimethyl ether |
4.408 |
5.160 |
-0.752 |
CH3CH(CH3)CH3 |
Isobutane |
7.261 |
8.009 |
-0.749 |
C3H7NO |
dimethylformamide |
7.069 |
7.809 |
-0.740 |
CH3CH2COOH |
Propanoic Acid |
6.224 |
6.960 |
-0.737 |
CH3CH2OH |
Ethanol |
4.377 |
5.112 |
-0.736 |
CH3SH |
Methanethiol |
4.461 |
5.186 |
-0.725 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.255 |
7.969 |
-0.714 |
C5H11N |
Piperidine |
9.607 |
10.320 |
-0.713 |
CH2CHCH2CH2CH3 |
1-pentene |
8.937 |
9.650 |
-0.713 |
CF3Cl |
Methane, chlorotrifluoro- |
3.947 |
4.650 |
-0.703 |
C3H6 |
Cyclopropane |
4.939 |
5.640 |
-0.701 |
C2H2 |
Acetylene |
2.792 |
3.487 |
-0.695 |
CF3Br |
Bromotrifluoromethane |
4.961 |
5.650 |
-0.689 |
CH2CO |
Ketene |
3.717 |
4.400 |
-0.682 |
C6H5CHO |
benzaldehyde |
12.124 |
12.800 |
-0.677 |
CH2CHCHO |
Acrolein |
5.715 |
6.379 |
-0.665 |
N2H4 |
Hydrazine |
2.802 |
3.460 |
-0.658 |
C2H4O |
Ethylene oxide |
3.779 |
4.431 |
-0.652 |
CH3CH2CHO |
Propanal |
5.698 |
6.350 |
-0.652 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.399 |
8.049 |
-0.651 |
O3 |
Ozone |
2.440 |
3.079 |
-0.639 |
C10H16 |
adamantane |
15.294 |
15.930 |
-0.636 |
C4H8O2 |
Ethyl acetate |
7.992 |
8.620 |
-0.628 |
C2N2 |
Cyanogen |
4.387 |
5.015 |
-0.627 |
C4H6O2 |
2,3-Butanedione |
7.573 |
8.201 |
-0.627 |
C2H5CN |
ethyl cyanide |
5.622 |
6.240 |
-0.618 |
CHF2Cl |
difluorochloromethane |
3.832 |
4.440 |
-0.607 |
C3H7OH |
1-Propanol |
6.064 |
6.670 |
-0.605 |
B2H6 |
Diborane |
4.513 |
5.115 |
-0.602 |
C2H4 |
Ethylene |
3.595 |
4.188 |
-0.593 |
C3H7OH |
1-Propanol |
6.077 |
6.670 |
-0.592 |
CH2CHCH2CH2CH3 |
1-pentene |
9.062 |
9.650 |
-0.587 |
HCOOC2H5 |
Ethyl formate |
6.294 |
6.880 |
-0.586 |
C6H5F |
Fluorobenzene |
9.626 |
10.200 |
-0.574 |
C2H6 |
Ethane |
3.655 |
4.226 |
-0.571 |
CH3OH |
Methyl alcohol |
2.643 |
3.210 |
-0.567 |
C4H4O |
Furan |
6.670 |
7.230 |
-0.559 |
C3H7ONO |
Propyl nitrite |
7.944 |
8.500 |
-0.556 |
CH2CHCH2CH3 |
1-Butene |
7.284 |
7.830 |
-0.547 |
NH3 |
Ammonia |
1.563 |
2.103 |
-0.539 |
H2CO |
Formaldehyde |
2.235 |
2.770 |
-0.535 |
CH2CHCH3 |
Propene |
5.467 |
5.990 |
-0.523 |
CH3COCH3 |
Acetone |
5.752 |
6.270 |
-0.517 |
C2H6 |
Ethane |
3.719 |
4.226 |
-0.507 |
CH3NH2 |
methyl amine |
3.249 |
3.754 |
-0.505 |
H2O |
Water |
1.003 |
1.501 |
-0.498 |
CH2F2 |
Methane, difluoro- |
2.268 |
2.761 |
-0.493 |
C3H7ONO |
Propyl nitrite |
8.010 |
8.500 |
-0.490 |
HCN |
Hydrogen cyanide |
2.105 |
2.593 |
-0.488 |
N2O |
Nitrous oxide |
2.526 |
2.998 |
-0.472 |
SO2 |
Sulfur dioxide |
3.414 |
3.882 |
-0.469 |
CH3NO2 |
Methane, nitro- |
4.335 |
4.800 |
-0.465 |
CHONH2 |
formamide |
3.615 |
4.080 |
-0.465 |
CHONH2 |
formamide |
3.615 |
4.080 |
-0.465 |
C6H5OH |
phenol |
10.446 |
10.909 |
-0.464 |
C4H2 |
Diacetylene |
6.350 |
6.811 |
-0.461 |
C4H5N |
Pyrrole |
7.480 |
7.940 |
-0.460 |
NO2 |
Nitrogen dioxide |
2.450 |
2.910 |
-0.460 |
C10H8 |
naphthalene |
16.943 |
17.400 |
-0.457 |
C6H5CHCH2 |
Styrene |
13.952 |
14.409 |
-0.457 |
C3H8 |
Propane |
5.470 |
5.921 |
-0.452 |
CH2CHCHO |
Acrolein |
5.934 |
6.379 |
-0.445 |
CH4 |
Methane |
2.006 |
2.448 |
-0.442 |
GeH4 |
Germane |
4.336 |
4.770 |
-0.434 |
C6H5Cl |
chlorobenzene |
11.434 |
11.861 |
-0.426 |
B |
Boron atom |
2.609 |
3.030 |
-0.421 |
CH3F |
Methyl fluoride |
2.120 |
2.540 |
-0.420 |
HD |
Deuterium hydride |
0.374 |
0.791 |
-0.416 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.134 |
4.549 |
-0.416 |
H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.413 |
D2 |
Deuterium diatomic |
0.374 |
0.783 |
-0.409 |
C3H4N2 |
1H-Imidazole |
6.687 |
7.090 |
-0.403 |
CH3CN |
Acetonitrile |
3.877 |
4.280 |
-0.402 |
SeF6 |
Selenium hexafluoride |
4.919 |
5.320 |
-0.401 |
SO3 |
Sulfur trioxide |
3.906 |
4.297 |
-0.391 |
HCOOH |
Formic acid |
2.932 |
3.319 |
-0.388 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.360 |
13.729 |
-0.370 |
CHF3 |
Methane, trifluoro- |
2.433 |
2.801 |
-0.368 |
GeF4 |
Germanium tetrafluoride |
3.695 |
4.050 |
-0.355 |
O2 |
Oxygen diatomic |
1.216 |
1.562 |
-0.346 |
C3H6O3 |
1,3,5-Trioxane |
6.674 |
7.020 |
-0.345 |
C6H6 |
Benzene |
9.615 |
9.959 |
-0.345 |
NF3 |
Nitrogen trifluoride |
2.469 |
2.810 |
-0.341 |
C2H5F |
fluoroethane |
3.826 |
4.164 |
-0.338 |
CF3CHF2 |
pentafluoroethane |
4.287 |
4.623 |
-0.336 |
C6H5CH3 |
toluene |
11.529 |
11.861 |
-0.332 |
CO2 |
Carbon dioxide |
2.177 |
2.507 |
-0.331 |
HCOOH |
Formic acid |
3.001 |
3.319 |
-0.319 |
CH2CCH2 |
allene |
5.383 |
5.690 |
-0.307 |
C6H4O2 |
parabenzoquinone |
10.934 |
11.229 |
-0.295 |
F2SO |
Thionyl Fluoride |
3.635 |
3.927 |
-0.292 |
NO |
Nitric oxide |
1.408 |
1.698 |
-0.290 |
O2 |
Oxygen diatomic |
1.286 |
1.562 |
-0.276 |
SF6 |
Sulfur Hexafluoride |
4.225 |
4.490 |
-0.265 |
HF |
Hydrogen fluoride |
0.560 |
0.800 |
-0.241 |
C2F6 |
hexafluoroethane |
4.434 |
4.668 |
-0.234 |
C3F8 |
perfluoropropane |
6.293 |
6.525 |
-0.232 |
CO |
Carbon monoxide |
1.736 |
1.953 |
-0.217 |
FCN |
Cyanogen fluoride |
2.334 |
2.550 |
-0.216 |
C3H5Cl |
1-Propene, 3-chloro- |
7.190 |
7.400 |
-0.210 |
CH3CHO |
Acetaldehyde |
4.069 |
4.278 |
-0.209 |
N2 |
Nitrogen diatomic |
1.528 |
1.710 |
-0.182 |
F2 |
Fluorine diatomic |
0.989 |
1.160 |
-0.172 |
H2+ |
Hydrogen cation |
0.307 |
0.469 |
-0.163 |
Ne |
Neon atom |
0.264 |
0.381 |
-0.117 |
PF5 |
Phosphorus pentafluoride |
3.554 |
3.650 |
-0.096 |
C3H2N2 |
Malononitrile |
5.793 |
5.790 |
0.004 |
CO |
Carbon monoxide |
1.999 |
1.953 |
0.045 |
C3F6 |
hexafluoropropene |
5.958 |
5.838 |
0.120 |
C6H5CN |
phenyl cyanide |
12.176 |
11.981 |
0.195 |
C6F6 |
hexafluorobenzene |
10.026 |
9.580 |
0.446 |
B3N3H6 |
borazine |
8.530 |
8.000 |
0.529 |
Na |
Sodium atom |
24.759 |
24.110 |
0.649 |
Be |
Beryllium atom |
6.392 |
5.600 |
0.792 |
C12H10 |
biphenyl |
20.526 |
19.640 |
0.886 |
C24H12 |
Coronene |
43.614 |
42.499 |
1.114 |
N2 |
Nitrogen diatomic |
2.862 |
1.710 |
1.152 |
C10H8 |
Azulene |
18.644 |
15.520 |
3.124 |
CaO |
Calcium monoxide |
12.937 |
2.841 |
10.097 |