species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.942 |
|
|
CaO |
Calcium monoxide |
-18.654 |
2.841 |
-21.495 |
C16H10 |
Pyrene |
24.268 |
29.720 |
-5.452 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.618 |
12.499 |
-4.881 |
SiH3Cl |
chlorosilane |
4.255 |
9.113 |
-4.858 |
N2 |
Nitrogen diatomic |
-2.975 |
1.710 |
-4.685 |
ClF3 |
Chlorine trifluoride |
3.003 |
7.483 |
-4.480 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.544 |
17.886 |
-4.342 |
ClF3 |
Chlorine trifluoride |
3.389 |
7.483 |
-4.094 |
PBr3 |
Phosphorus tribromide |
10.723 |
14.380 |
-3.657 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.664 |
11.301 |
-3.637 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.177 |
15.610 |
-3.432 |
PCl3 |
Phosphorus trichloride |
7.311 |
10.634 |
-3.323 |
C10H22 |
Decane |
15.811 |
19.100 |
-3.288 |
SiCl4 |
Silane, tetrachloro- |
8.049 |
11.269 |
-3.220 |
GeCl4 |
Germanium Tetrachloride |
9.295 |
12.490 |
-3.195 |
C10H8 |
naphthalene |
14.236 |
17.400 |
-3.164 |
C5H12O |
1-Pentanol |
8.420 |
11.581 |
-3.160 |
C9H20 |
Nonane |
14.224 |
17.370 |
-3.146 |
CCl3CHO |
trichloroacetaldehyde |
7.443 |
10.500 |
-3.057 |
AsCl3 |
Arsenous trichloride |
8.371 |
11.370 |
-2.999 |
CCl4 |
Carbon tetrachloride |
7.016 |
10.002 |
-2.987 |
BCl3 |
Borane, trichloro- |
5.795 |
8.700 |
-2.905 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.223 |
10.120 |
-2.896 |
Cl2CS |
Thiophosgene |
6.683 |
9.573 |
-2.890 |
C6H15N |
triethylamine |
10.530 |
13.380 |
-2.849 |
CH2CHCHCH2 |
1,3-Butadiene |
6.075 |
8.881 |
-2.806 |
C5H11Cl |
Pentane, 1-chloro- |
9.241 |
12.000 |
-2.759 |
CHClCCl2 |
Trichloroethylene |
7.085 |
9.751 |
-2.665 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.173 |
13.729 |
-2.556 |
CHCl3 |
Chloroform |
5.583 |
8.129 |
-2.546 |
CSe2 |
Carbon diselenide |
8.726 |
11.269 |
-2.544 |
CH3CHBrCH3 |
i-propyl bromide |
7.078 |
9.600 |
-2.522 |
BBr3 |
Boron tribromide |
8.830 |
11.351 |
-2.521 |
CH2Br2 |
dibromomethane |
6.170 |
8.680 |
-2.510 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.898 |
8.401 |
-2.503 |
HCCCl |
Chloroacetylene |
3.567 |
6.070 |
-2.503 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.542 |
8.030 |
-2.488 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.694 |
8.150 |
-2.456 |
CH2Cl2 |
Methylene chloride |
4.204 |
6.659 |
-2.455 |
C6H12 |
hex-1-ene |
9.202 |
11.650 |
-2.448 |
Si2H6 |
disilane |
6.975 |
9.410 |
-2.435 |
C5H12 |
Propane, 2,2-dimethyl- |
7.839 |
10.240 |
-2.401 |
As4 |
Arsenic tetramer |
14.917 |
17.293 |
-2.376 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.837 |
8.161 |
-2.323 |
C6H10 |
1-Hexyne |
8.578 |
10.900 |
-2.323 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.717 |
8.000 |
-2.284 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.570 |
7.830 |
-2.260 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.629 |
9.879 |
-2.251 |
CS2 |
Carbon disulfide |
6.506 |
8.749 |
-2.243 |
BeH2 |
beryllium dihydride |
2.098 |
4.340 |
-2.242 |
C2H3Cl |
Ethene, chloro- |
4.182 |
6.410 |
-2.228 |
C6H5F |
Fluorobenzene |
8.017 |
10.200 |
-2.183 |
C5H10 |
2-Pentene, (E)- |
7.670 |
9.839 |
-2.169 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.857 |
8.000 |
-2.143 |
C6H12 |
Cyclohexane |
8.862 |
11.000 |
-2.138 |
C6H14 |
Hexane |
9.498 |
11.630 |
-2.132 |
C5H12O |
Propane, 1-ethoxy- |
8.559 |
10.680 |
-2.121 |
C5H5N |
Pyridine |
7.373 |
9.493 |
-2.120 |
C3H7OC3H7 |
di-n-propyl ether |
10.115 |
12.219 |
-2.104 |
CCl2O |
Phosgene |
4.699 |
6.790 |
-2.091 |
CH3SCH3 |
Dimethyl sulfide |
5.492 |
7.550 |
-2.058 |
CH3CH2Cl |
Ethyl chloride |
4.533 |
6.590 |
-2.057 |
C2H6O2S |
Dimethyl sulfone |
6.359 |
8.401 |
-2.041 |
C6H6 |
Benzene |
7.937 |
9.959 |
-2.022 |
C4H5N |
Pyrrole |
5.924 |
7.940 |
-2.015 |
C5H10O |
3-Pentanone |
7.915 |
9.930 |
-2.015 |
CHCCH2CH3 |
1-Butyne |
5.421 |
7.410 |
-1.989 |
CH3CH2SH |
ethanethiol |
5.403 |
7.380 |
-1.977 |
CH3CH2CH2Br |
n-propyl bromide |
7.099 |
9.070 |
-1.971 |
Cl2 |
Chlorine diatomic |
2.641 |
4.610 |
-1.969 |
CH3CH2CH2CN |
Butanenitrile |
6.432 |
8.400 |
-1.968 |
C2H4S |
Thiirane |
4.960 |
6.910 |
-1.950 |
CH3CH2SH |
ethanethiol |
5.430 |
7.380 |
-1.950 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.557 |
6.499 |
-1.942 |
C5H12 |
Pentane |
7.941 |
9.879 |
-1.939 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.841 |
7.769 |
-1.928 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.576 |
6.499 |
-1.923 |
CF2Cl2 |
difluorodichloromethane |
4.450 |
6.370 |
-1.920 |
C4H10O |
Methyl propyl ether |
6.959 |
8.860 |
-1.901 |
CHOCHCHCH3 |
2-Butenal |
6.601 |
8.500 |
-1.899 |
CH2ClCH2OH |
2-Chloroethanol |
5.003 |
6.880 |
-1.877 |
C4H4O |
Furan |
5.357 |
7.230 |
-1.873 |
NH2CH2CH2CH3 |
1-Propanamine |
5.835 |
7.700 |
-1.865 |
C4H2 |
Diacetylene |
4.950 |
6.811 |
-1.860 |
C5H10 |
Cyclopentane |
7.314 |
9.170 |
-1.856 |
P |
Phosphorus atom |
1.777 |
3.630 |
-1.853 |
C5H8O |
Cyclopentanone |
7.411 |
9.250 |
-1.839 |
P4 |
Phosphorus tetramer |
11.763 |
13.589 |
-1.826 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.145 |
7.969 |
-1.824 |
CH3CCCH3 |
2-Butyne |
5.659 |
7.480 |
-1.821 |
C3H4N2 |
1H-Pyrazole |
5.412 |
7.230 |
-1.818 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.067 |
7.880 |
-1.813 |
BrCN |
Cyanogen bromide |
4.011 |
5.824 |
-1.813 |
C2H5SC2H5 |
Diethyl sulfide |
8.740 |
10.549 |
-1.810 |
H2Se |
Hydrogen selenide |
2.976 |
4.770 |
-1.794 |
C2H5Br |
Ethyl bromide |
5.497 |
7.280 |
-1.784 |
C4H4S |
Thiophene |
7.232 |
9.010 |
-1.778 |
CH2CHCH2CH3 |
1-Butene |
6.060 |
7.830 |
-1.770 |
C4H10O |
2-Butanol, (.+/-.)- |
6.827 |
8.570 |
-1.743 |
CH2CHCHO |
Acrolein |
4.640 |
6.379 |
-1.740 |
CH3Br |
methyl bromide |
3.875 |
5.610 |
-1.735 |
CHOCH2CH2CH3 |
Butanal |
6.452 |
8.180 |
-1.728 |
CH3CCH |
propyne |
3.827 |
5.550 |
-1.723 |
C4H10O |
Ethoxy ethane |
7.014 |
8.730 |
-1.715 |
C3H4N2 |
1H-Imidazole |
5.377 |
7.090 |
-1.713 |
C4H5N |
(E)-2-Butenenitrile |
6.491 |
8.201 |
-1.709 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.177 |
7.880 |
-1.704 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.893 |
9.591 |
-1.698 |
C4H10O |
1-Butanol |
6.872 |
8.570 |
-1.697 |
C3H8O3 |
1,2,3-Propanetriol |
6.184 |
7.860 |
-1.675 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.392 |
8.049 |
-1.657 |
CH3CH(CH3)CH3 |
Isobutane |
6.366 |
8.009 |
-1.644 |
AsH3 |
Arsine |
3.828 |
5.468 |
-1.640 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.376 |
8.000 |
-1.624 |
NO2 |
Nitrogen dioxide |
1.287 |
2.910 |
-1.623 |
CH3CH2CH2CH3 |
Butane |
6.399 |
8.020 |
-1.621 |
CH2CHCHO |
Acrolein |
4.762 |
6.379 |
-1.617 |
SiH4 |
Silane |
3.171 |
4.777 |
-1.607 |
C4H8O2 |
Ethyl acetate |
7.026 |
8.620 |
-1.594 |
CH3CH2COOH |
Propanoic Acid |
5.367 |
6.960 |
-1.593 |
O3 |
Ozone |
1.502 |
3.079 |
-1.577 |
C4H8O2 |
1,4-Dioxane |
6.862 |
8.430 |
-1.568 |
CH3CH2NH2 |
Ethylamine |
4.321 |
5.870 |
-1.548 |
CH2CHCH3 |
Propene |
4.484 |
5.990 |
-1.505 |
C3H7ONO |
Propyl nitrite |
6.996 |
8.500 |
-1.504 |
H2S |
Hydrogen sulfide |
2.136 |
3.631 |
-1.494 |
CH3Cl |
Methyl chloride |
2.930 |
4.416 |
-1.486 |
PF3 |
Phosphorus trifluoride |
2.930 |
4.414 |
-1.485 |
CF3Cl |
Methane, chlorotrifluoro- |
3.175 |
4.650 |
-1.475 |
C2H6O2 |
1,2-Ethanediol |
4.266 |
5.710 |
-1.444 |
CH3CH2CHO |
Propanal |
4.923 |
6.350 |
-1.426 |
C2H2 |
Acetylene |
2.093 |
3.487 |
-1.394 |
C2H5CN |
ethyl cyanide |
4.867 |
6.240 |
-1.373 |
HCOOC2H5 |
Ethyl formate |
5.510 |
6.880 |
-1.370 |
CH3COOCH3 |
methyl acetate |
5.444 |
6.811 |
-1.366 |
Cl |
Chlorine atom |
0.817 |
2.180 |
-1.363 |
CH3SH |
Methanethiol |
3.823 |
5.186 |
-1.363 |
CH2CCH2 |
allene |
4.328 |
5.690 |
-1.362 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.321 |
6.670 |
-1.349 |
CH3COCH3 |
Acetone |
4.925 |
6.270 |
-1.345 |
C3H7OH |
1-Propanol |
5.329 |
6.670 |
-1.341 |
SeF6 |
Selenium hexafluoride |
3.984 |
5.320 |
-1.335 |
C3H6O3 |
1,3,5-Trioxane |
5.685 |
7.020 |
-1.335 |
C2H4 |
Ethylene |
2.855 |
4.188 |
-1.332 |
C3H6 |
Cyclopropane |
4.316 |
5.640 |
-1.324 |
C2N2 |
Cyanogen |
3.695 |
5.015 |
-1.319 |
N2O4 |
Dinitrogen tetroxide |
5.179 |
6.495 |
-1.316 |
CH2CO |
Ketene |
3.088 |
4.400 |
-1.311 |
CH3OCH3 |
Dimethyl ether |
3.858 |
5.160 |
-1.302 |
CH3CONH2 |
Acetamide |
4.389 |
5.670 |
-1.281 |
CH3CH2OH |
Ethanol |
3.833 |
5.112 |
-1.280 |
HCl |
Hydrogen chloride |
1.243 |
2.515 |
-1.271 |
CH3COOH |
Acetic acid |
3.885 |
5.149 |
-1.264 |
PH3 |
Phosphine |
2.982 |
4.237 |
-1.254 |
OCS |
Carbonyl sulfide |
3.842 |
5.090 |
-1.248 |
N2H4 |
Hydrazine |
2.219 |
3.460 |
-1.242 |
N(CH3)3 |
Trimethylamine |
5.902 |
7.076 |
-1.174 |
C2F6 |
hexafluoroethane |
3.506 |
4.668 |
-1.162 |
CF3CHF2 |
pentafluoroethane |
3.464 |
4.623 |
-1.160 |
CHONH2 |
formamide |
2.944 |
4.080 |
-1.135 |
CHONH2 |
formamide |
2.947 |
4.080 |
-1.133 |
CH3OCHO |
methyl formate |
3.921 |
5.050 |
-1.129 |
CH3NHCH3 |
Dimethylamine |
4.351 |
5.447 |
-1.096 |
GeF4 |
Germanium tetrafluoride |
2.958 |
4.050 |
-1.092 |
B2H6 |
Diborane |
4.026 |
5.115 |
-1.089 |
C2H4O |
Ethylene oxide |
3.342 |
4.431 |
-1.089 |
Ar |
Argon atom |
0.591 |
1.664 |
-1.073 |
CH3NO2 |
Methane, nitro- |
3.728 |
4.800 |
-1.071 |
C3H8 |
Propane |
4.870 |
5.921 |
-1.052 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.384 |
4.400 |
-1.015 |
SF6 |
Sulfur Hexafluoride |
3.483 |
4.490 |
-1.007 |
C3F6 |
hexafluoropropene |
4.847 |
5.838 |
-0.991 |
CH3NH2 |
methyl amine |
2.779 |
3.754 |
-0.974 |
C5H8 |
Spiropentane |
7.089 |
8.049 |
-0.960 |
CH3CN |
Acetonitrile |
3.322 |
4.280 |
-0.958 |
C3H2N2 |
Malononitrile |
4.865 |
5.790 |
-0.925 |
CH3OH |
Methyl alcohol |
2.295 |
3.210 |
-0.915 |
SO2 |
Sulfur dioxide |
2.974 |
3.882 |
-0.908 |
C5H12 |
Butane, 2-methyl- |
7.865 |
8.770 |
-0.905 |
HCOOH |
Formic acid |
2.415 |
3.319 |
-0.904 |
SiF4 |
Silicon tetrafluoride |
2.430 |
3.319 |
-0.890 |
HCN |
Hydrogen cyanide |
1.712 |
2.593 |
-0.882 |
NH3 |
Ammonia |
1.224 |
2.103 |
-0.879 |
F2SO |
Thionyl Fluoride |
3.057 |
3.927 |
-0.870 |
C2H6 |
Ethane |
3.357 |
4.226 |
-0.869 |
NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.864 |
HCOOH |
Formic acid |
2.456 |
3.319 |
-0.863 |
H2CO |
Formaldehyde |
1.910 |
2.770 |
-0.859 |
CHF3 |
Methane, trifluoro- |
1.961 |
2.801 |
-0.839 |
CH2F2 |
Methane, difluoro- |
1.922 |
2.761 |
-0.838 |
NO |
Nitric oxide |
0.865 |
1.698 |
-0.833 |
CF4 |
Carbon tetrafluoride |
1.999 |
2.824 |
-0.826 |
CH3CHO |
Acetaldehyde |
3.454 |
4.278 |
-0.824 |
SO3 |
Sulfur trioxide |
3.501 |
4.297 |
-0.797 |
O2 |
Oxygen diatomic |
0.793 |
1.562 |
-0.769 |
N2O |
Nitrous oxide |
2.233 |
2.998 |
-0.765 |
BF3 |
Borane, trifluoro- |
1.663 |
2.420 |
-0.757 |
PF5 |
Phosphorus pentafluoride |
2.898 |
3.650 |
-0.752 |
H2O |
Water |
0.766 |
1.501 |
-0.735 |
GeH4 |
Germane |
4.038 |
4.770 |
-0.732 |
O2 |
Oxygen diatomic |
0.835 |
1.562 |
-0.727 |
CH3F |
Methyl fluoride |
1.884 |
2.540 |
-0.656 |
CO |
Carbon monoxide |
1.316 |
1.953 |
-0.637 |
CH4 |
Methane |
1.830 |
2.448 |
-0.618 |
Be |
Beryllium atom |
5.029 |
5.600 |
-0.571 |
CO2 |
Carbon dioxide |
1.965 |
2.507 |
-0.542 |
CO |
Carbon monoxide |
1.439 |
1.953 |
-0.514 |
N2 |
Nitrogen diatomic |
1.253 |
1.710 |
-0.457 |
H2 |
Hydrogen diatomic |
0.361 |
0.787 |
-0.427 |
F2 |
Fluorine diatomic |
0.738 |
1.160 |
-0.422 |
HF |
Hydrogen fluoride |
0.419 |
0.800 |
-0.381 |
MgO |
magnesium oxide |
1.551 |
1.750 |
-0.199 |
Ne |
Neon atom |
0.183 |
0.381 |
-0.198 |
H2+ |
Hydrogen cation |
0.324 |
0.469 |
-0.145 |
C10H8 |
Azulene |
15.939 |
15.520 |
0.419 |
Li |
Lithium atom |
25.594 |
24.330 |
1.264 |
Na |
Sodium atom |
33.229 |
24.110 |
9.120 |