species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.925 |
|
|
C60 |
Buckminsterfullerene |
69.368 |
79.000 |
-9.632 |
C16H10 |
Pyrene |
23.957 |
29.720 |
-5.763 |
O2 |
Oxygen diatomic |
-3.874 |
1.562 |
-5.436 |
ClF3 |
Chlorine trifluoride |
2.491 |
7.483 |
-4.992 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.626 |
12.499 |
-4.873 |
SiH3Cl |
chlorosilane |
4.503 |
9.113 |
-4.611 |
ClF3 |
Chlorine trifluoride |
3.254 |
7.483 |
-4.229 |
BBr3 |
Boron tribromide |
7.204 |
11.351 |
-4.147 |
PBr3 |
Phosphorus tribromide |
10.350 |
14.380 |
-4.030 |
CH2Br2 |
dibromomethane |
4.824 |
8.680 |
-3.856 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.687 |
11.301 |
-3.614 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.194 |
15.610 |
-3.416 |
C10H8 |
naphthalene |
14.064 |
17.400 |
-3.336 |
CSe2 |
Carbon diselenide |
7.994 |
11.269 |
-3.276 |
C10H22 |
Decane |
15.826 |
19.100 |
-3.274 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.642 |
17.886 |
-3.244 |
C5H12O |
1-Pentanol |
8.406 |
11.581 |
-3.175 |
CCl3CHO |
trichloroacetaldehyde |
7.358 |
10.500 |
-3.142 |
C9H20 |
Nonane |
14.238 |
17.370 |
-3.132 |
CH3CHBrCH3 |
i-propyl bromide |
6.479 |
9.600 |
-3.121 |
GeCl4 |
Germanium Tetrachloride |
9.409 |
12.490 |
-3.082 |
BCl3 |
Borane, trichloro- |
5.638 |
8.700 |
-3.062 |
CCl4 |
Carbon tetrachloride |
6.997 |
10.002 |
-3.006 |
CH2CHCHCH2 |
1,3-Butadiene |
5.903 |
8.881 |
-2.978 |
CHClCCl2 |
Trichloroethylene |
6.775 |
9.751 |
-2.975 |
Cl2CS |
Thiophosgene |
6.606 |
9.573 |
-2.967 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.225 |
10.120 |
-2.895 |
N2 |
Nitrogen diatomic |
-1.145 |
1.710 |
-2.855 |
HCCCl |
Chloroacetylene |
3.237 |
6.070 |
-2.833 |
C6H15N |
triethylamine |
10.552 |
13.380 |
-2.827 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.252 |
8.030 |
-2.779 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.960 |
13.729 |
-2.770 |
C6H5CHO |
benzaldehyde |
10.042 |
12.800 |
-2.758 |
C5H11Cl |
Pentane, 1-chloro- |
9.281 |
12.000 |
-2.719 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.705 |
8.401 |
-2.695 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.488 |
8.150 |
-2.662 |
CHCl3 |
Chloroform |
5.497 |
8.129 |
-2.632 |
BrCN |
Cyanogen bromide |
3.214 |
5.824 |
-2.610 |
CH3CH2CH2Br |
n-propyl bromide |
6.473 |
9.070 |
-2.597 |
CFCl3 |
Trichloromonofluoromethane |
5.655 |
8.249 |
-2.595 |
CH2Cl2 |
Methylene chloride |
4.103 |
6.659 |
-2.556 |
C6H12 |
hex-1-ene |
9.153 |
11.650 |
-2.498 |
AsCl3 |
Arsenous trichloride |
8.891 |
11.370 |
-2.480 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.360 |
7.830 |
-2.470 |
C6H10 |
1-Hexyne |
8.449 |
10.900 |
-2.452 |
CH3Br |
methyl bromide |
3.159 |
5.610 |
-2.451 |
C2H5Br |
Ethyl bromide |
4.843 |
7.280 |
-2.438 |
C5H12 |
Propane, 2,2-dimethyl- |
7.844 |
10.240 |
-2.395 |
C2H3Cl |
Ethene, chloro- |
4.022 |
6.410 |
-2.388 |
CF3Br |
Bromotrifluoromethane |
3.268 |
5.650 |
-2.382 |
H2Se |
Hydrogen selenide |
2.394 |
4.770 |
-2.376 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.629 |
8.000 |
-2.371 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.807 |
8.161 |
-2.354 |
C6H5F |
Fluorobenzene |
7.866 |
10.200 |
-2.334 |
BeH2 |
beryllium dihydride |
2.068 |
4.340 |
-2.273 |
C5H10 |
2-Pentene, (E)- |
7.603 |
9.839 |
-2.237 |
SiCl4 |
Silane, tetrachloro- |
9.040 |
11.269 |
-2.230 |
C4H2 |
Diacetylene |
4.594 |
6.811 |
-2.217 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.680 |
9.879 |
-2.200 |
C5H5N |
Pyridine |
7.301 |
9.493 |
-2.193 |
C4H2 |
Diacetylene |
4.633 |
6.811 |
-2.178 |
C4H5N |
Pyrrole |
5.800 |
7.940 |
-2.140 |
PCl3 |
Phosphorus trichloride |
8.506 |
10.634 |
-2.128 |
CHCCH2CH3 |
1-Butyne |
5.286 |
7.410 |
-2.124 |
C6H14 |
Hexane |
9.506 |
11.630 |
-2.124 |
C6H6 |
Benzene |
7.852 |
9.959 |
-2.108 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.897 |
8.000 |
-2.103 |
CF2Cl2 |
difluorodichloromethane |
4.271 |
6.370 |
-2.099 |
CH3CH2Cl |
Ethyl chloride |
4.501 |
6.590 |
-2.089 |
C5H12O |
Propane, 1-ethoxy- |
8.604 |
10.680 |
-2.075 |
C6H12 |
Cyclohexane |
8.927 |
11.000 |
-2.073 |
C5H10O |
3-Pentanone |
7.875 |
9.930 |
-2.055 |
Cl2 |
Chlorine diatomic |
2.563 |
4.610 |
-2.047 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.453 |
6.499 |
-2.046 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.454 |
6.499 |
-2.046 |
C3H7OC3H7 |
di-n-propyl ether |
10.178 |
12.219 |
-2.041 |
CS2 |
Carbon disulfide |
6.716 |
8.749 |
-2.033 |
CH3CH2CH2CN |
Butanenitrile |
6.374 |
8.400 |
-2.026 |
CCl2O |
Phosgene |
4.778 |
6.790 |
-2.012 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.778 |
7.769 |
-1.991 |
CHOCHCHCH3 |
2-Butenal |
6.509 |
8.500 |
-1.991 |
C4H4O |
Furan |
5.241 |
7.230 |
-1.988 |
Si2H6 |
disilane |
7.451 |
9.410 |
-1.958 |
CH3SCH3 |
Dimethyl sulfide |
5.601 |
7.550 |
-1.949 |
CH2ClCH2OH |
2-Chloroethanol |
4.939 |
6.880 |
-1.941 |
NH2CH2CH2CH3 |
1-Propanamine |
5.760 |
7.700 |
-1.940 |
C5H12 |
Pentane |
7.944 |
9.879 |
-1.935 |
C3H4N2 |
1H-Pyrazole |
5.326 |
7.230 |
-1.904 |
CH3CH2SH |
ethanethiol |
5.487 |
7.380 |
-1.892 |
C3F8 |
perfluoropropane |
4.636 |
6.525 |
-1.889 |
CH3CH2SH |
ethanethiol |
5.499 |
7.380 |
-1.881 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.001 |
7.880 |
-1.879 |
C4H10O |
Methyl propyl ether |
6.982 |
8.860 |
-1.878 |
AsH3 |
Arsine |
3.592 |
5.468 |
-1.876 |
C4H5N |
(E)-2-Butenenitrile |
6.328 |
8.201 |
-1.872 |
CH3CCH |
propyne |
3.680 |
5.550 |
-1.870 |
C2H4S |
Thiirane |
5.062 |
6.910 |
-1.847 |
C5H8O |
Cyclopentanone |
7.413 |
9.250 |
-1.837 |
CH2CHCHO |
Acrolein |
4.544 |
6.379 |
-1.835 |
CH2CHCH2CH3 |
1-Butene |
6.002 |
7.830 |
-1.828 |
C5H10 |
Cyclopentane |
7.349 |
9.170 |
-1.821 |
C4H4S |
Thiophene |
7.194 |
9.010 |
-1.816 |
C3H4N2 |
1H-Imidazole |
5.277 |
7.090 |
-1.813 |
C3H8O3 |
1,2,3-Propanetriol |
6.067 |
7.860 |
-1.793 |
CHOCH2CH2CH3 |
Butanal |
6.393 |
8.180 |
-1.787 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.099 |
7.880 |
-1.781 |
C4H10O |
2-Butanol, (.+/-.)- |
6.789 |
8.570 |
-1.780 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.843 |
9.591 |
-1.747 |
CH2CHCHO |
Acrolein |
4.651 |
6.379 |
-1.728 |
CF3Cl |
Methane, chlorotrifluoro- |
2.931 |
4.650 |
-1.719 |
C4H10O |
1-Butanol |
6.852 |
8.570 |
-1.718 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.338 |
8.049 |
-1.711 |
Cl |
Chlorine atom |
0.491 |
2.180 |
-1.689 |
C4H10O |
Ethoxy ethane |
7.042 |
8.730 |
-1.688 |
CH3CH(CH3)CH3 |
Isobutane |
6.366 |
8.009 |
-1.643 |
C2H5SC2H5 |
Diethyl sulfide |
8.909 |
10.549 |
-1.640 |
NO2 |
Nitrogen dioxide |
1.273 |
2.910 |
-1.638 |
CH3CH2NH2 |
Ethylamine |
4.235 |
5.870 |
-1.634 |
CH3CH2COOH |
Propanoic Acid |
5.334 |
6.960 |
-1.626 |
CH3CH2CH2CH3 |
Butane |
6.398 |
8.020 |
-1.622 |
P |
Phosphorus atom |
2.009 |
3.630 |
-1.621 |
C3H7NO |
dimethylformamide |
6.195 |
7.809 |
-1.614 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.417 |
8.000 |
-1.583 |
CH2CHCH3 |
Propene |
4.416 |
5.990 |
-1.574 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.405 |
7.969 |
-1.565 |
CH3Cl |
Methyl chloride |
2.851 |
4.416 |
-1.565 |
C4H8O2 |
Ethyl acetate |
7.067 |
8.620 |
-1.553 |
H2S |
Hydrogen sulfide |
2.093 |
3.631 |
-1.537 |
C2H6O2 |
1,2-Ethanediol |
4.182 |
5.710 |
-1.528 |
C4H8O2 |
1,4-Dioxane |
6.903 |
8.430 |
-1.528 |
C2H2 |
Acetylene |
1.960 |
3.487 |
-1.527 |
O3 |
Ozone |
1.569 |
3.079 |
-1.511 |
GeF4 |
Germanium tetrafluoride |
2.547 |
4.050 |
-1.502 |
HCl |
Hydrogen chloride |
1.017 |
2.515 |
-1.497 |
C2N2 |
Cyanogen |
3.528 |
5.015 |
-1.487 |
CH3CH2CHO |
Propanal |
4.863 |
6.350 |
-1.487 |
C2F6 |
hexafluoroethane |
3.193 |
4.668 |
-1.475 |
PF3 |
Phosphorus trifluoride |
2.941 |
4.414 |
-1.473 |
CF3CHF2 |
pentafluoroethane |
3.173 |
4.623 |
-1.451 |
C3H7ONO |
Propyl nitrite |
7.050 |
8.500 |
-1.450 |
CH2CCH2 |
allene |
4.241 |
5.690 |
-1.449 |
N2H4 |
Hydrazine |
2.012 |
3.460 |
-1.448 |
C2H5CN |
ethyl cyanide |
4.802 |
6.240 |
-1.438 |
SiH4 |
Silane |
3.343 |
4.777 |
-1.434 |
Ar |
Argon atom |
0.237 |
1.664 |
-1.428 |
C2H4 |
Ethylene |
2.783 |
4.188 |
-1.405 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.281 |
6.670 |
-1.388 |
CH3COCH3 |
Acetone |
4.885 |
6.270 |
-1.385 |
C3H7OH |
1-Propanol |
5.293 |
6.670 |
-1.377 |
As4 |
Arsenic tetramer |
15.926 |
17.293 |
-1.367 |
CH3CONH2 |
Acetamide |
4.322 |
5.670 |
-1.347 |
CH3COOCH3 |
methyl acetate |
5.466 |
6.811 |
-1.345 |
HCOOC2H5 |
Ethyl formate |
5.538 |
6.880 |
-1.343 |
CH2CO |
Ketene |
3.065 |
4.400 |
-1.335 |
C3H6 |
Cyclopropane |
4.307 |
5.640 |
-1.333 |
CH3CH2OH |
Ethanol |
3.787 |
5.112 |
-1.325 |
C3H6O3 |
1,3,5-Trioxane |
5.695 |
7.020 |
-1.324 |
C2H6O2S |
Dimethyl sulfone |
7.080 |
8.401 |
-1.321 |
CH3OCH3 |
Dimethyl ether |
3.840 |
5.160 |
-1.320 |
C3F6 |
hexafluoropropene |
4.522 |
5.838 |
-1.316 |
CH3SH |
Methanethiol |
3.874 |
5.186 |
-1.313 |
CH3COOH |
Acetic acid |
3.846 |
5.149 |
-1.303 |
SeF6 |
Selenium hexafluoride |
4.050 |
5.320 |
-1.270 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.184 |
4.400 |
-1.216 |
C6F6 |
hexafluorobenzene |
8.367 |
9.580 |
-1.213 |
CHONH2 |
formamide |
2.873 |
4.080 |
-1.206 |
CHONH2 |
formamide |
2.873 |
4.080 |
-1.206 |
NO |
Nitric oxide |
0.514 |
1.698 |
-1.184 |
OCS |
Carbonyl sulfide |
3.907 |
5.090 |
-1.183 |
GeH4 |
Germane |
3.598 |
4.770 |
-1.172 |
N(CH3)3 |
Trimethylamine |
5.912 |
7.076 |
-1.164 |
PH3 |
Phosphine |
3.092 |
4.237 |
-1.145 |
CH3NHCH3 |
Dimethylamine |
4.306 |
5.447 |
-1.142 |
CH3OCHO |
methyl formate |
3.920 |
5.050 |
-1.131 |
CH3NO2 |
Methane, nitro- |
3.704 |
4.800 |
-1.096 |
CH3NH2 |
methyl amine |
2.666 |
3.754 |
-1.087 |
NH3 |
Ammonia |
1.016 |
2.103 |
-1.087 |
C2H4O |
Ethylene oxide |
3.358 |
4.431 |
-1.073 |
CF4 |
Carbon tetrafluoride |
1.759 |
2.824 |
-1.066 |
C3H8 |
Propane |
4.863 |
5.921 |
-1.059 |
CHF3 |
Methane, trifluoro- |
1.743 |
2.801 |
-1.057 |
C3H2N2 |
Malononitrile |
4.734 |
5.790 |
-1.055 |
CH3CN |
Acetonitrile |
3.244 |
4.280 |
-1.035 |
CH2F2 |
Methane, difluoro- |
1.746 |
2.761 |
-1.015 |
MgO |
magnesium oxide |
0.742 |
1.750 |
-1.008 |
B2H6 |
Diborane |
4.111 |
5.115 |
-1.004 |
SiF4 |
Silicon tetrafluoride |
2.333 |
3.319 |
-0.987 |
NF3 |
Nitrogen trifluoride |
1.825 |
2.810 |
-0.984 |
CH3OH |
Methyl alcohol |
2.228 |
3.210 |
-0.982 |
HCOOH |
Formic acid |
2.351 |
3.319 |
-0.968 |
C5H8 |
Spiropentane |
7.087 |
8.049 |
-0.963 |
H2CO |
Formaldehyde |
1.811 |
2.770 |
-0.959 |
HCN |
Hydrogen cyanide |
1.645 |
2.593 |
-0.949 |
BF3 |
Borane, trifluoro- |
1.474 |
2.420 |
-0.946 |
HCOOH |
Formic acid |
2.394 |
3.319 |
-0.925 |
C5H12 |
Butane, 2-methyl- |
7.870 |
8.770 |
-0.900 |
N2O4 |
Dinitrogen tetroxide |
5.596 |
6.495 |
-0.899 |
CH3CHO |
Acetaldehyde |
3.387 |
4.278 |
-0.891 |
C2H6 |
Ethane |
3.339 |
4.226 |
-0.888 |
H2O |
Water |
0.648 |
1.501 |
-0.853 |
N2O |
Nitrous oxide |
2.228 |
2.998 |
-0.770 |
CH3F |
Methyl fluoride |
1.774 |
2.540 |
-0.766 |
Be |
Beryllium atom |
4.889 |
5.600 |
-0.711 |
SO2 |
Sulfur dioxide |
3.210 |
3.882 |
-0.672 |
F2 |
Fluorine diatomic |
0.500 |
1.160 |
-0.660 |
CH4 |
Methane |
1.797 |
2.448 |
-0.651 |
PF5 |
Phosphorus pentafluoride |
3.108 |
3.650 |
-0.542 |
HF |
Hydrogen fluoride |
0.280 |
0.800 |
-0.520 |
CO2 |
Carbon dioxide |
1.990 |
2.507 |
-0.517 |
N2 |
Nitrogen diatomic |
1.198 |
1.710 |
-0.512 |
CO |
Carbon monoxide |
1.450 |
1.953 |
-0.503 |
CO |
Carbon monoxide |
1.496 |
1.953 |
-0.457 |
F2SO |
Thionyl Fluoride |
3.501 |
3.927 |
-0.426 |
CaO |
Calcium monoxide |
2.469 |
2.841 |
-0.372 |
Ne |
Neon atom |
0.035 |
0.381 |
-0.346 |
SF6 |
Sulfur Hexafluoride |
4.243 |
4.490 |
-0.247 |
P4 |
Phosphorus tetramer |
13.741 |
13.589 |
0.153 |
SO3 |
Sulfur trioxide |
4.678 |
4.297 |
0.380 |
C10H8 |
Azulene |
15.966 |
15.520 |
0.446 |
Li |
Lithium atom |
25.069 |
24.330 |
0.739 |
Na |
Sodium atom |
32.442 |
24.110 |
8.333 |