species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.543 |
|
|
C60 |
Buckminsterfullerene |
64.904 |
79.000 |
-14.096 |
C16H10 |
Pyrene |
23.618 |
29.720 |
-6.102 |
C24H12 |
Coronene |
37.010 |
42.499 |
-5.489 |
C14H10 |
Anthracene |
21.338 |
26.700 |
-5.362 |
C6H5Br |
bromobenzene |
9.388 |
14.700 |
-5.312 |
CHBr3 |
bromoform |
6.760 |
11.840 |
-5.080 |
SiH3Cl |
chlorosilane |
4.350 |
9.113 |
-4.764 |
ClF3 |
Chlorine trifluoride |
2.872 |
7.483 |
-4.611 |
TiCl4 |
Titanium tetrachloride |
10.390 |
15.001 |
-4.610 |
BBr3 |
Boron tribromide |
7.116 |
11.351 |
-4.235 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.785 |
10.000 |
-4.215 |
ClF3 |
Chlorine trifluoride |
3.269 |
7.483 |
-4.214 |
CSe2 |
Carbon diselenide |
7.081 |
11.269 |
-4.189 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.882 |
10.000 |
-4.118 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.876 |
17.886 |
-4.010 |
PBr3 |
Phosphorus tribromide |
10.376 |
14.380 |
-4.004 |
CH2Br2 |
dibromomethane |
4.746 |
8.680 |
-3.934 |
C10H8 |
naphthalene |
13.578 |
17.400 |
-3.822 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.812 |
15.610 |
-3.798 |
C10H22 |
Decane |
15.469 |
19.100 |
-3.631 |
HI |
Hydrogen iodide |
1.925 |
5.453 |
-3.529 |
GeCl4 |
Germanium Tetrachloride |
8.991 |
12.490 |
-3.500 |
Xe |
Xenon atom |
0.529 |
4.005 |
-3.477 |
C9H20 |
Nonane |
13.903 |
17.370 |
-3.467 |
CH3I |
methyl iodide |
3.887 |
7.325 |
-3.437 |
BCl3 |
Borane, trichloro- |
5.311 |
8.700 |
-3.389 |
CH3CHBrCH3 |
i-propyl bromide |
6.237 |
9.600 |
-3.363 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
6.950 |
10.260 |
-3.311 |
C6H5CHCH2 |
Styrene |
11.103 |
14.409 |
-3.307 |
Br2 |
Bromine diatomic |
3.138 |
6.431 |
-3.293 |
C2H3Br |
vinyl bromide |
4.309 |
7.590 |
-3.281 |
C6H5CHO |
benzaldehyde |
9.527 |
12.800 |
-3.274 |
CH2CHCHCH2 |
1,3-Butadiene |
5.608 |
8.881 |
-3.273 |
CCl3CHO |
trichloroacetaldehyde |
7.260 |
10.500 |
-3.240 |
C12H10 |
biphenyl |
16.403 |
19.640 |
-3.238 |
C6H5OCH3 |
Anisole |
9.871 |
13.100 |
-3.228 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.507 |
13.729 |
-3.223 |
C6H15N |
triethylamine |
10.252 |
13.380 |
-3.127 |
CS2 |
Carbon disulfide |
5.682 |
8.749 |
-3.067 |
Cl2CS |
Thiophosgene |
6.548 |
9.573 |
-3.024 |
C6H5Cl |
chlorobenzene |
8.909 |
11.861 |
-2.951 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.476 |
8.401 |
-2.925 |
HCCCl |
Chloroacetylene |
3.158 |
6.070 |
-2.911 |
AsCl3 |
Arsenous trichloride |
8.460 |
11.370 |
-2.910 |
C8H18 |
Octane |
12.345 |
15.239 |
-2.895 |
C6H5NH2 |
aniline |
8.688 |
11.581 |
-2.893 |
C6H5OH |
phenol |
8.063 |
10.909 |
-2.846 |
CH3CH2CH2Br |
n-propyl bromide |
6.241 |
9.070 |
-2.829 |
BrCN |
Cyanogen bromide |
3.051 |
5.824 |
-2.772 |
C6H5F |
Fluorobenzene |
7.437 |
10.200 |
-2.763 |
C6H4O2 |
parabenzoquinone |
8.487 |
11.229 |
-2.742 |
C6H5CH3 |
toluene |
9.170 |
11.861 |
-2.690 |
CH2Cl2 |
Methylene chloride |
3.970 |
6.659 |
-2.689 |
C6H12 |
hex-1-ene |
9.004 |
11.650 |
-2.646 |
C2H5Br |
Ethyl bromide |
4.648 |
7.280 |
-2.632 |
CF3Br |
Bromotrifluoromethane |
3.031 |
5.650 |
-2.619 |
CH3Br |
methyl bromide |
2.995 |
5.610 |
-2.615 |
C10H16 |
adamantane |
13.322 |
15.930 |
-2.608 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.395 |
8.000 |
-2.606 |
C7H16 |
heptane |
10.790 |
13.371 |
-2.581 |
CHFCl2 |
fluorodichloromethane |
4.124 |
6.611 |
-2.487 |
C4H5N |
Pyrrole |
5.456 |
7.940 |
-2.484 |
C6H12 |
Cyclohexane |
8.522 |
11.000 |
-2.478 |
HBr |
hydrogen bromide |
1.164 |
3.616 |
-2.452 |
C3H7OC3H7 |
di-n-propyl ether |
9.775 |
12.219 |
-2.445 |
C3F8 |
perfluoropropane |
4.087 |
6.525 |
-2.437 |
C6H10O |
cyclohexanone |
8.627 |
11.061 |
-2.434 |
H2Se |
Hydrogen selenide |
2.351 |
4.770 |
-2.419 |
C6H5CN |
phenyl cyanide |
9.598 |
11.981 |
-2.382 |
C5H10O |
3-Pentanone |
7.557 |
9.930 |
-2.373 |
N2O4 |
Dinitrogen tetroxide |
4.170 |
6.495 |
-2.325 |
C2H8N2 |
Ethylenediamine |
4.880 |
7.200 |
-2.320 |
C3H7OC3H7 |
di-n-propyl ether |
9.902 |
12.219 |
-2.318 |
CH2CHCH2CH2CH3 |
1-pentene |
7.339 |
9.650 |
-2.311 |
C4H4O |
Furan |
4.958 |
7.230 |
-2.272 |
CH3CH2CH2CN |
Butanenitrile |
6.150 |
8.400 |
-2.250 |
C5H11N |
Piperidine |
8.075 |
10.320 |
-2.245 |
CF2Cl2 |
difluorodichloromethane |
4.126 |
6.370 |
-2.244 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.266 |
6.499 |
-2.233 |
CHCCH2CH3 |
1-Butyne |
5.196 |
7.410 |
-2.214 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.290 |
6.499 |
-2.210 |
CH3SCH3 |
Dimethyl sulfide |
5.344 |
7.550 |
-2.206 |
CH2CHCH2CH2CH3 |
1-pentene |
7.446 |
9.650 |
-2.204 |
C5H11N |
Piperidine |
8.147 |
10.320 |
-2.172 |
C3H4N2 |
1H-Imidazole |
4.918 |
7.090 |
-2.172 |
C5H8O |
Cyclopentanone |
7.088 |
9.250 |
-2.162 |
C4H6O2 |
2,3-Butanedione |
6.039 |
8.201 |
-2.162 |
CH3CH2SH |
ethanethiol |
5.232 |
7.380 |
-2.147 |
C3H8O2 |
Methane, dimethoxy- |
5.555 |
7.700 |
-2.145 |
NH2CH2CH2CH3 |
1-Propanamine |
5.556 |
7.700 |
-2.144 |
Cl2 |
Chlorine diatomic |
2.470 |
4.610 |
-2.140 |
CH3CH2SH |
ethanethiol |
5.241 |
7.380 |
-2.139 |
CH2ClCH2OH |
2-Chloroethanol |
4.745 |
6.880 |
-2.135 |
N2 |
Nitrogen diatomic |
-0.409 |
1.710 |
-2.119 |
C2H4S |
Thiirane |
4.810 |
6.910 |
-2.100 |
CH3COCH2CH3 |
2-Butanone |
6.092 |
8.190 |
-2.098 |
C4H10O |
Methyl propyl ether |
6.766 |
8.860 |
-2.094 |
C4H2 |
Diacetylene |
4.734 |
6.811 |
-2.076 |
C3H7NO |
dimethylformamide |
5.736 |
7.809 |
-2.073 |
C5H10 |
Cyclopentane |
7.102 |
9.170 |
-2.068 |
Si2H6 |
disilane |
7.379 |
9.410 |
-2.030 |
BeH2 |
beryllium dihydride |
2.311 |
4.340 |
-2.030 |
CH2CHCHO |
Acrolein |
4.359 |
6.379 |
-2.020 |
P |
Phosphorus atom |
1.622 |
3.630 |
-2.008 |
CH3CH2COOH |
Propanoic Acid |
4.985 |
6.960 |
-1.976 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.090 |
8.049 |
-1.959 |
AsH3 |
Arsine |
3.517 |
5.468 |
-1.951 |
CH2CHCH2CH3 |
1-Butene |
5.889 |
7.830 |
-1.941 |
CF3Cl |
Methane, chlorotrifluoro- |
2.711 |
4.650 |
-1.939 |
C4H8O2 |
Ethyl acetate |
6.684 |
8.620 |
-1.935 |
SeF6 |
Selenium hexafluoride |
3.385 |
5.320 |
-1.934 |
CH3CCH |
propyne |
3.628 |
5.550 |
-1.922 |
C3H8O2 |
Methane, dimethoxy- |
5.779 |
7.700 |
-1.920 |
C4H10O |
1-Butanol |
6.653 |
8.570 |
-1.916 |
C2F6 |
hexafluoroethane |
2.782 |
4.668 |
-1.885 |
OCS |
Carbonyl sulfide |
3.210 |
5.090 |
-1.881 |
CH2CHCHO |
Acrolein |
4.503 |
6.379 |
-1.877 |
CH3CH(CH3)CH3 |
Isobutane |
6.149 |
8.009 |
-1.860 |
C3H7ONO |
Propyl nitrite |
6.668 |
8.500 |
-1.832 |
CH3CH2CH2CH3 |
Butane |
6.195 |
8.020 |
-1.825 |
CF3CHF2 |
pentafluoroethane |
2.855 |
4.623 |
-1.768 |
Cl |
Chlorine atom |
0.441 |
2.180 |
-1.739 |
CH2CO |
Ketene |
2.681 |
4.400 |
-1.719 |
HCOOC2H5 |
Ethyl formate |
5.164 |
6.880 |
-1.716 |
CH3Cl |
Methyl chloride |
2.703 |
4.416 |
-1.713 |
CH3CH2CHO |
Propanal |
4.637 |
6.350 |
-1.713 |
GeF4 |
Germanium tetrafluoride |
2.348 |
4.050 |
-1.702 |
C3F6 |
hexafluoropropene |
4.139 |
5.838 |
-1.700 |
CH2FCl |
fluorochloromethane |
2.810 |
4.509 |
-1.700 |
C2H6O2S |
Dimethyl sulfone |
6.701 |
8.401 |
-1.699 |
H2S |
Hydrogen sulfide |
1.940 |
3.631 |
-1.690 |
C3H7ONO |
Propyl nitrite |
6.824 |
8.500 |
-1.676 |
C3H5Cl |
1-Propene, 3-chloro- |
5.729 |
7.400 |
-1.672 |
C3H6O3 |
1,3,5-Trioxane |
5.366 |
7.020 |
-1.653 |
CH2CHCH3 |
Propene |
4.337 |
5.990 |
-1.653 |
C2H5CN |
ethyl cyanide |
4.604 |
6.240 |
-1.636 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.914 |
4.549 |
-1.635 |
C2N2 |
Cyanogen |
3.381 |
5.015 |
-1.633 |
CHF2Cl |
difluorochloromethane |
2.813 |
4.440 |
-1.626 |
HCl |
Hydrogen chloride |
0.937 |
2.515 |
-1.578 |
N2H4 |
Hydrazine |
1.903 |
3.460 |
-1.557 |
CHONH2 |
formamide |
2.526 |
4.080 |
-1.553 |
CHONH2 |
formamide |
2.527 |
4.080 |
-1.553 |
C3H7OH |
1-Propanol |
5.126 |
6.670 |
-1.544 |
CH3SH |
Methanethiol |
3.654 |
5.186 |
-1.533 |
CH2CCH2 |
allene |
4.160 |
5.690 |
-1.530 |
C3H7OH |
1-Propanol |
5.143 |
6.670 |
-1.527 |
CH3NO2 |
Methane, nitro- |
3.310 |
4.800 |
-1.489 |
C2H4 |
Ethylene |
2.710 |
4.188 |
-1.478 |
SiH4 |
Silane |
3.314 |
4.777 |
-1.464 |
Ar |
Argon atom |
0.212 |
1.664 |
-1.452 |
O3 |
Ozone |
1.645 |
3.079 |
-1.434 |
NO2 |
Nitrogen dioxide |
1.617 |
2.910 |
-1.293 |
As4 |
Arsenic tetramer |
16.002 |
17.293 |
-1.291 |
C3H2N2 |
Malononitrile |
4.516 |
5.790 |
-1.274 |
C2H4O |
Ethylene oxide |
3.159 |
4.431 |
-1.272 |
CHF3 |
Methane, trifluoro- |
1.546 |
2.801 |
-1.255 |
N2O |
Nitrous oxide |
1.752 |
2.998 |
-1.246 |
HCOOH |
Formic acid |
2.079 |
3.319 |
-1.240 |
SO2 |
Sulfur dioxide |
2.652 |
3.882 |
-1.230 |
C3H8 |
Propane |
4.695 |
5.921 |
-1.227 |
GeH4 |
Germane |
3.544 |
4.770 |
-1.226 |
PH3 |
Phosphine |
3.017 |
4.237 |
-1.219 |
SF6 |
Sulfur Hexafluoride |
3.292 |
4.490 |
-1.198 |
CH3NH2 |
methyl amine |
2.561 |
3.754 |
-1.193 |
HCOOH |
Formic acid |
2.128 |
3.319 |
-1.191 |
CH3CN |
Acetonitrile |
3.092 |
4.280 |
-1.188 |
NH3 |
Ammonia |
0.949 |
2.103 |
-1.153 |
PF5 |
Phosphorus pentafluoride |
2.509 |
3.650 |
-1.140 |
CH2F2 |
Methane, difluoro- |
1.633 |
2.761 |
-1.128 |
NF3 |
Nitrogen trifluoride |
1.683 |
2.810 |
-1.126 |
F2SO |
Thionyl Fluoride |
2.801 |
3.927 |
-1.126 |
C2H6 |
Ethane |
3.149 |
4.226 |
-1.077 |
HCN |
Hydrogen cyanide |
1.520 |
2.593 |
-1.074 |
B2H6 |
Diborane |
4.050 |
5.115 |
-1.065 |
H2CO |
Formaldehyde |
1.705 |
2.770 |
-1.065 |
CH3OH |
Methyl alcohol |
2.145 |
3.210 |
-1.064 |
CH3CHO |
Acetaldehyde |
3.222 |
4.278 |
-1.056 |
C2H6 |
Ethane |
3.214 |
4.226 |
-1.012 |
C2H5F |
fluoroethane |
3.176 |
4.164 |
-0.988 |
CO2 |
Carbon dioxide |
1.536 |
2.507 |
-0.972 |
B3N3H6 |
borazine |
7.089 |
8.000 |
-0.912 |
H2O |
Water |
0.615 |
1.501 |
-0.886 |
FCN |
Cyanogen fluoride |
1.669 |
2.550 |
-0.881 |
B |
Boron atom |
2.172 |
3.030 |
-0.858 |
O2 |
Oxygen diatomic |
0.720 |
1.562 |
-0.842 |
CH3F |
Methyl fluoride |
1.698 |
2.540 |
-0.842 |
SO3 |
Sulfur trioxide |
3.473 |
4.297 |
-0.824 |
NO |
Nitric oxide |
0.882 |
1.698 |
-0.817 |
O2 |
Oxygen diatomic |
0.795 |
1.562 |
-0.766 |
CH4 |
Methane |
1.718 |
2.448 |
-0.730 |
CO |
Carbon monoxide |
1.250 |
1.953 |
-0.703 |
N2 |
Nitrogen diatomic |
1.025 |
1.710 |
-0.685 |
F2 |
Fluorine diatomic |
0.482 |
1.160 |
-0.678 |
HF |
Hydrogen fluoride |
0.254 |
0.800 |
-0.546 |
C10H8 |
Azulene |
15.008 |
15.520 |
-0.512 |
CO |
Carbon monoxide |
1.517 |
1.953 |
-0.436 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
Li |
Lithium atom |
24.471 |
24.330 |
0.141 |
Be |
Beryllium atom |
6.022 |
5.600 |
0.422 |
Na |
Sodium atom |
25.556 |
24.110 |
1.446 |
CaO |
Calcium monoxide |
15.414 |
2.841 |
12.573 |