species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.898 |
|
|
CaO |
Calcium monoxide |
-10.650 |
2.841 |
-13.491 |
N2 |
Nitrogen diatomic |
-3.142 |
1.710 |
-4.852 |
SiH3Cl |
chlorosilane |
4.742 |
9.113 |
-4.371 |
ClF3 |
Chlorine trifluoride |
3.803 |
7.483 |
-3.681 |
ClF3 |
Chlorine trifluoride |
4.220 |
7.483 |
-3.263 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.296 |
17.886 |
-2.590 |
PBr3 |
Phosphorus tribromide |
12.087 |
14.380 |
-2.292 |
BeH2 |
beryllium dihydride |
2.236 |
4.340 |
-2.105 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.556 |
15.610 |
-2.053 |
BCl3 |
Borane, trichloro- |
6.665 |
8.700 |
-2.035 |
GeCl4 |
Germanium Tetrachloride |
10.479 |
12.490 |
-2.011 |
C10H22 |
Decane |
17.131 |
19.100 |
-1.969 |
AsCl3 |
Arsenous trichloride |
9.417 |
11.370 |
-1.953 |
C9H20 |
Nonane |
15.423 |
17.370 |
-1.947 |
Si2H6 |
disilane |
7.563 |
9.410 |
-1.847 |
HCCCl |
Chloroacetylene |
4.294 |
6.070 |
-1.775 |
Cl2CS |
Thiophosgene |
7.825 |
9.573 |
-1.748 |
CH2Cl2 |
Methylene chloride |
4.945 |
6.659 |
-1.715 |
CH2Br2 |
dibromomethane |
7.064 |
8.680 |
-1.616 |
P |
Phosphorus atom |
2.052 |
3.630 |
-1.578 |
C16H10 |
Pyrene |
28.144 |
29.720 |
-1.576 |
CSe2 |
Carbon diselenide |
9.705 |
11.269 |
-1.565 |
CCl3CHO |
trichloroacetaldehyde |
8.947 |
10.500 |
-1.553 |
CH3CHBrCH3 |
i-propyl bromide |
8.059 |
9.600 |
-1.541 |
C6H15N |
triethylamine |
11.849 |
13.380 |
-1.531 |
Cl2 |
Chlorine diatomic |
3.096 |
4.610 |
-1.514 |
CCl4 |
Carbon tetrachloride |
8.503 |
10.002 |
-1.499 |
CS2 |
Carbon disulfide |
7.255 |
8.749 |
-1.494 |
CHCl3 |
Chloroform |
6.727 |
8.129 |
-1.403 |
H2Se |
Hydrogen selenide |
3.374 |
4.770 |
-1.396 |
AsH3 |
Arsine |
4.077 |
5.468 |
-1.391 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.641 |
8.000 |
-1.360 |
SiH4 |
Silane |
3.430 |
4.777 |
-1.348 |
NO2 |
Nitrogen dioxide |
1.576 |
2.910 |
-1.334 |
CH3SCH3 |
Dimethyl sulfide |
6.219 |
7.550 |
-1.331 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.071 |
8.401 |
-1.329 |
BBr3 |
Boron tribromide |
10.044 |
11.351 |
-1.307 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.209 |
6.499 |
-1.290 |
CH3Br |
methyl bromide |
4.337 |
5.610 |
-1.273 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.240 |
6.499 |
-1.259 |
C2H4S |
Thiirane |
5.666 |
6.910 |
-1.244 |
CH3CH2CH2CN |
Butanenitrile |
7.172 |
8.400 |
-1.228 |
C4H10O |
Methyl propyl ether |
7.633 |
8.860 |
-1.227 |
CH3CH2SH |
ethanethiol |
6.159 |
7.380 |
-1.221 |
C6H12 |
hex-1-ene |
10.433 |
11.650 |
-1.217 |
C3H7OC3H7 |
di-n-propyl ether |
11.016 |
12.219 |
-1.203 |
BrCN |
Cyanogen bromide |
4.621 |
5.824 |
-1.203 |
C5H10O |
3-Pentanone |
8.766 |
9.930 |
-1.164 |
Cl |
Chlorine atom |
1.020 |
2.180 |
-1.160 |
C5H10 |
Cyclopentane |
8.014 |
9.170 |
-1.156 |
CH3CH2SH |
ethanethiol |
6.246 |
7.380 |
-1.134 |
CHCCH2CH3 |
1-Butyne |
6.277 |
7.410 |
-1.133 |
CH2ClCH2OH |
2-Chloroethanol |
5.755 |
6.880 |
-1.126 |
CH3Cl |
Methyl chloride |
3.297 |
4.416 |
-1.119 |
H2S |
Hydrogen sulfide |
2.524 |
3.631 |
-1.107 |
NH2CH2CH2CH3 |
1-Propanamine |
6.597 |
7.700 |
-1.102 |
O3 |
Ozone |
1.989 |
3.079 |
-1.090 |
CH3CH2CH2Br |
n-propyl bromide |
7.989 |
9.070 |
-1.081 |
CH3CCH |
propyne |
4.486 |
5.550 |
-1.064 |
CH3CH2CH2CH3 |
Butane |
6.956 |
8.020 |
-1.064 |
C2H5Br |
Ethyl bromide |
6.231 |
7.280 |
-1.049 |
HCl |
Hydrogen chloride |
1.510 |
2.515 |
-1.005 |
C4H10O |
1-Butanol |
7.565 |
8.570 |
-1.005 |
C2H6O2S |
Dimethyl sulfone |
7.399 |
8.401 |
-1.002 |
C10H16 |
adamantane |
14.935 |
15.930 |
-0.995 |
CH3CH(CH3)CH3 |
Isobutane |
7.016 |
8.009 |
-0.993 |
CF2Cl2 |
difluorodichloromethane |
5.387 |
6.370 |
-0.983 |
C5H8O |
Cyclopentanone |
8.299 |
9.250 |
-0.951 |
PH3 |
Phosphine |
3.315 |
4.237 |
-0.922 |
Ar |
Argon atom |
0.742 |
1.664 |
-0.922 |
As4 |
Arsenic tetramer |
16.398 |
17.293 |
-0.895 |
CH3OCH3 |
Dimethyl ether |
4.283 |
5.160 |
-0.876 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.190 |
8.049 |
-0.860 |
CH3CH2OH |
Ethanol |
4.265 |
5.112 |
-0.848 |
B2H6 |
Diborane |
4.290 |
5.115 |
-0.826 |
CH2CHCH2CH3 |
1-Butene |
7.013 |
7.830 |
-0.817 |
CH3SH |
Methanethiol |
4.375 |
5.186 |
-0.811 |
CH3CH2COOH |
Propanoic Acid |
6.152 |
6.960 |
-0.808 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.163 |
7.969 |
-0.807 |
C3H6 |
Cyclopropane |
4.834 |
5.640 |
-0.806 |
CH2CHCHO |
Acrolein |
5.573 |
6.379 |
-0.806 |
C2H2 |
Acetylene |
2.685 |
3.487 |
-0.801 |
CH3CH2CHO |
Propanal |
5.548 |
6.350 |
-0.801 |
C4H2 |
Diacetylene |
6.012 |
6.811 |
-0.798 |
C2H5CN |
ethyl cyanide |
5.463 |
6.240 |
-0.777 |
C3H7OH |
1-Propanol |
5.906 |
6.670 |
-0.763 |
C4H8O2 |
Ethyl acetate |
7.872 |
8.620 |
-0.748 |
C2N2 |
Cyanogen |
4.269 |
5.015 |
-0.746 |
CF3Cl |
Methane, chlorotrifluoro- |
3.908 |
4.650 |
-0.742 |
CH2CHCH3 |
Propene |
5.257 |
5.990 |
-0.733 |
C2H4 |
Ethylene |
3.471 |
4.188 |
-0.717 |
C2H4O |
Ethylene oxide |
3.741 |
4.431 |
-0.690 |
OCS |
Carbonyl sulfide |
4.403 |
5.090 |
-0.687 |
N2H4 |
Hydrazine |
2.792 |
3.460 |
-0.668 |
CH3COCH3 |
Acetone |
5.615 |
6.270 |
-0.655 |
HCOOC2H5 |
Ethyl formate |
6.237 |
6.880 |
-0.643 |
C3H8 |
Propane |
5.283 |
5.921 |
-0.638 |
C2H6 |
Ethane |
3.596 |
4.226 |
-0.630 |
GeH4 |
Germane |
4.148 |
4.770 |
-0.622 |
CH3OH |
Methyl alcohol |
2.592 |
3.210 |
-0.617 |
C3H7ONO |
Propyl nitrite |
7.885 |
8.500 |
-0.615 |
C4H4O |
Furan |
6.621 |
7.230 |
-0.609 |
CH2CHCHO |
Acrolein |
5.774 |
6.379 |
-0.606 |
C6H5F |
Fluorobenzene |
9.605 |
10.200 |
-0.595 |
CH3NH2 |
methyl amine |
3.178 |
3.754 |
-0.575 |
H2CO |
Formaldehyde |
2.200 |
2.770 |
-0.569 |
CH2CO |
Ketene |
3.831 |
4.400 |
-0.569 |
NO |
Nitric oxide |
1.134 |
1.698 |
-0.564 |
C10H8 |
naphthalene |
16.845 |
17.400 |
-0.554 |
NH3 |
Ammonia |
1.550 |
2.103 |
-0.553 |
HCN |
Hydrogen cyanide |
2.062 |
2.593 |
-0.531 |
O2 |
Oxygen diatomic |
1.036 |
1.562 |
-0.526 |
CH2F2 |
Methane, difluoro- |
2.237 |
2.761 |
-0.524 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.210 |
13.729 |
-0.519 |
CH4 |
Methane |
1.936 |
2.448 |
-0.512 |
CH3CN |
Acetonitrile |
3.771 |
4.280 |
-0.509 |
H2O |
Water |
1.003 |
1.501 |
-0.498 |
O2 |
Oxygen diatomic |
1.074 |
1.562 |
-0.487 |
CH2CCH2 |
allene |
5.212 |
5.690 |
-0.478 |
CH3F |
Methyl fluoride |
2.077 |
2.540 |
-0.463 |
C4H5N |
Pyrrole |
7.488 |
7.940 |
-0.452 |
SeF6 |
Selenium hexafluoride |
4.868 |
5.320 |
-0.452 |
C3H6O3 |
1,3,5-Trioxane |
6.584 |
7.020 |
-0.435 |
H2 |
Hydrogen diatomic |
0.361 |
0.787 |
-0.427 |
CHONH2 |
formamide |
3.664 |
4.080 |
-0.416 |
GeF4 |
Germanium tetrafluoride |
3.637 |
4.050 |
-0.413 |
CHONH2 |
formamide |
3.667 |
4.080 |
-0.413 |
C3H4N2 |
1H-Imidazole |
6.686 |
7.090 |
-0.404 |
Li |
Lithium atom |
23.937 |
24.330 |
-0.393 |
CH3NO2 |
Methane, nitro- |
4.414 |
4.800 |
-0.386 |
CHF3 |
Methane, trifluoro- |
2.416 |
2.801 |
-0.385 |
CF3CHF2 |
pentafluoroethane |
4.264 |
4.623 |
-0.359 |
HCOOH |
Formic acid |
2.967 |
3.319 |
-0.352 |
C6H6 |
Benzene |
9.609 |
9.959 |
-0.350 |
NF3 |
Nitrogen trifluoride |
2.475 |
2.810 |
-0.335 |
N2O |
Nitrous oxide |
2.684 |
2.998 |
-0.314 |
CH3CHO |
Acetaldehyde |
3.974 |
4.278 |
-0.304 |
HCOOH |
Formic acid |
3.024 |
3.319 |
-0.295 |
SF6 |
Sulfur Hexafluoride |
4.229 |
4.490 |
-0.261 |
SO2 |
Sulfur dioxide |
3.628 |
3.882 |
-0.255 |
CO |
Carbon monoxide |
1.703 |
1.953 |
-0.250 |
HF |
Hydrogen fluoride |
0.557 |
0.800 |
-0.243 |
C2F6 |
hexafluoroethane |
4.427 |
4.668 |
-0.241 |
F2 |
Fluorine diatomic |
0.952 |
1.160 |
-0.208 |
N2 |
Nitrogen diatomic |
1.514 |
1.710 |
-0.196 |
CO |
Carbon monoxide |
1.767 |
1.953 |
-0.186 |
H2+ |
Hydrogen cation |
0.294 |
0.469 |
-0.175 |
CO2 |
Carbon dioxide |
2.339 |
2.507 |
-0.168 |
F2SO |
Thionyl Fluoride |
3.759 |
3.927 |
-0.168 |
Ne |
Neon atom |
0.259 |
0.381 |
-0.122 |
PF5 |
Phosphorus pentafluoride |
3.534 |
3.650 |
-0.115 |
SO3 |
Sulfur trioxide |
4.190 |
4.297 |
-0.107 |
C3F6 |
hexafluoropropene |
5.891 |
5.838 |
0.053 |
Be |
Beryllium atom |
5.990 |
5.600 |
0.390 |
Na |
Sodium atom |
27.375 |
24.110 |
3.266 |
C10H8 |
Azulene |
18.886 |
15.520 |
3.366 |