species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.428 |
|
|
N2 |
Nitrogen diatomic |
-3.787 |
1.710 |
-5.497 |
ClF3 |
Chlorine trifluoride |
2.947 |
7.483 |
-4.536 |
SiH3Cl |
chlorosilane |
4.689 |
9.113 |
-4.424 |
ClF3 |
Chlorine trifluoride |
3.184 |
7.483 |
-4.299 |
PBr3 |
Phosphorus tribromide |
10.454 |
14.380 |
-3.925 |
C16H10 |
Pyrene |
25.935 |
29.720 |
-3.785 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.565 |
17.886 |
-3.321 |
CH2Br2 |
dibromomethane |
5.885 |
8.680 |
-2.795 |
CCl4 |
Carbon tetrachloride |
7.239 |
10.002 |
-2.764 |
AsCl3 |
Arsenous trichloride |
8.616 |
11.370 |
-2.755 |
GeCl4 |
Germanium Tetrachloride |
9.739 |
12.490 |
-2.752 |
CCl3CHO |
trichloroacetaldehyde |
7.776 |
10.500 |
-2.725 |
Cl2CS |
Thiophosgene |
6.881 |
9.573 |
-2.692 |
BBr3 |
Boron tribromide |
8.792 |
11.351 |
-2.559 |
BCl3 |
Borane, trichloro- |
6.194 |
8.700 |
-2.506 |
CHCl3 |
Chloroform |
5.759 |
8.129 |
-2.370 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.063 |
8.401 |
-2.337 |
CH2Cl2 |
Methylene chloride |
4.332 |
6.659 |
-2.327 |
Br2 |
Bromine diatomic |
4.159 |
6.431 |
-2.273 |
HCCCl |
Chloroacetylene |
3.803 |
6.070 |
-2.267 |
CS2 |
Carbon disulfide |
6.547 |
8.749 |
-2.201 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.430 |
15.610 |
-2.180 |
CH3CHBrCH3 |
i-propyl bromide |
7.449 |
9.600 |
-2.151 |
CSe2 |
Carbon diselenide |
9.207 |
11.269 |
-2.062 |
Cl2 |
Chlorine diatomic |
2.559 |
4.610 |
-2.051 |
NO2 |
Nitrogen dioxide |
0.875 |
2.910 |
-2.035 |
C10H8 |
naphthalene |
15.387 |
17.400 |
-2.013 |
CF2Cl2 |
difluorodichloromethane |
4.382 |
6.370 |
-1.988 |
C6H5CHO |
benzaldehyde |
10.826 |
12.800 |
-1.974 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.044 |
8.000 |
-1.956 |
P |
Phosphorus atom |
1.674 |
3.630 |
-1.956 |
BrCN |
Cyanogen bromide |
3.881 |
5.824 |
-1.943 |
BeH2 |
beryllium dihydride |
2.423 |
4.340 |
-1.918 |
C10H22 |
Decane |
17.246 |
19.100 |
-1.853 |
CH3Br |
methyl bromide |
3.759 |
5.610 |
-1.851 |
C9H20 |
Nonane |
15.521 |
17.370 |
-1.850 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.914 |
13.729 |
-1.816 |
C6H15N |
triethylamine |
11.615 |
13.380 |
-1.765 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.759 |
6.499 |
-1.741 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.779 |
6.499 |
-1.721 |
HBr |
hydrogen bromide |
1.914 |
3.616 |
-1.702 |
CH3SCH3 |
Dimethyl sulfide |
5.852 |
7.550 |
-1.698 |
C2H4S |
Thiirane |
5.226 |
6.910 |
-1.684 |
CH3CH2CH2Br |
n-propyl bromide |
7.390 |
9.070 |
-1.680 |
O3 |
Ozone |
1.399 |
3.079 |
-1.680 |
C2H5Br |
Ethyl bromide |
5.627 |
7.280 |
-1.654 |
C2H6O2S |
Dimethyl sulfone |
6.766 |
8.401 |
-1.635 |
H2Se |
Hydrogen selenide |
3.140 |
4.770 |
-1.630 |
Si2H6 |
disilane |
7.798 |
9.410 |
-1.612 |
CF3Cl |
Methane, chlorotrifluoro- |
3.047 |
4.650 |
-1.603 |
CH2ClCH2OH |
2-Chloroethanol |
5.304 |
6.880 |
-1.576 |
C6H12 |
hex-1-ene |
10.076 |
11.650 |
-1.574 |
CH3CH2SH |
ethanethiol |
5.851 |
7.380 |
-1.529 |
CH3CH2CH2CN |
Butanenitrile |
6.899 |
8.400 |
-1.501 |
Cl |
Chlorine atom |
0.702 |
2.180 |
-1.478 |
CHCCH2CH3 |
1-Butyne |
5.935 |
7.410 |
-1.475 |
CH3CH2SH |
ethanethiol |
5.931 |
7.380 |
-1.449 |
C4H5N |
Pyrrole |
6.501 |
7.940 |
-1.439 |
C4H4O |
Furan |
5.804 |
7.230 |
-1.426 |
C5H10O |
3-Pentanone |
8.532 |
9.930 |
-1.398 |
CH2CHCHO |
Acrolein |
4.987 |
6.379 |
-1.393 |
CH3Cl |
Methyl chloride |
3.036 |
4.416 |
-1.380 |
CH3CCH |
propyne |
4.181 |
5.550 |
-1.369 |
H2S |
Hydrogen sulfide |
2.267 |
3.631 |
-1.364 |
C4H2 |
Diacetylene |
5.455 |
6.811 |
-1.355 |
C4H10O |
Methyl propyl ether |
7.515 |
8.860 |
-1.345 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.629 |
7.969 |
-1.340 |
C6H6 |
Benzene |
8.631 |
9.959 |
-1.329 |
SF6 |
Sulfur Hexafluoride |
3.171 |
4.490 |
-1.319 |
NH2CH2CH2CH3 |
1-Propanamine |
6.387 |
7.700 |
-1.313 |
OCS |
Carbonyl sulfide |
3.781 |
5.090 |
-1.309 |
C5H8O |
Cyclopentanone |
7.959 |
9.250 |
-1.290 |
SeF6 |
Selenium hexafluoride |
4.041 |
5.320 |
-1.279 |
CF3CHF2 |
pentafluoroethane |
3.352 |
4.623 |
-1.271 |
CH2CHCHO |
Acrolein |
5.113 |
6.379 |
-1.267 |
C3H4N2 |
1H-Imidazole |
5.826 |
7.090 |
-1.264 |
As4 |
Arsenic tetramer |
16.031 |
17.293 |
-1.262 |
GeF4 |
Germanium tetrafluoride |
2.793 |
4.050 |
-1.257 |
C3H7OC3H7 |
di-n-propyl ether |
10.967 |
12.219 |
-1.252 |
CH3CH2COOH |
Propanoic Acid |
5.717 |
6.960 |
-1.244 |
HCl |
Hydrogen chloride |
1.291 |
2.515 |
-1.224 |
AsH3 |
Arsine |
4.257 |
5.468 |
-1.211 |
C5H10 |
Cyclopentane |
7.978 |
9.170 |
-1.192 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.873 |
8.049 |
-1.176 |
C2N2 |
Cyanogen |
3.839 |
5.015 |
-1.176 |
CH2CHCH2CH3 |
1-Butene |
6.659 |
7.830 |
-1.171 |
C3H7ONO |
Propyl nitrite |
7.357 |
8.500 |
-1.142 |
C4H8O2 |
Ethyl acetate |
7.480 |
8.620 |
-1.140 |
CH3SH |
Methanethiol |
4.060 |
5.186 |
-1.126 |
C4H10O |
1-Butanol |
7.443 |
8.570 |
-1.126 |
SiH4 |
Silane |
3.656 |
4.777 |
-1.121 |
C2H2 |
Acetylene |
2.373 |
3.487 |
-1.113 |
C3H6O3 |
1,3,5-Trioxane |
5.930 |
7.020 |
-1.089 |
C3F6 |
hexafluoropropene |
4.754 |
5.838 |
-1.084 |
CH2CO |
Ketene |
3.318 |
4.400 |
-1.081 |
CH2CHCH3 |
Propene |
4.925 |
5.990 |
-1.065 |
HCOOC2H5 |
Ethyl formate |
5.824 |
6.880 |
-1.057 |
NF3 |
Nitrogen trifluoride |
1.753 |
2.810 |
-1.056 |
CH3CH2CHO |
Propanal |
5.294 |
6.350 |
-1.055 |
N2H4 |
Hydrazine |
2.410 |
3.460 |
-1.050 |
B |
Boron atom |
1.981 |
3.030 |
-1.049 |
C2H5CN |
ethyl cyanide |
5.196 |
6.240 |
-1.044 |
CH3OCH3 |
Dimethyl ether |
4.119 |
5.160 |
-1.041 |
C2H4 |
Ethylene |
3.167 |
4.188 |
-1.021 |
CH3CH2CH2CH3 |
Butane |
7.009 |
8.020 |
-1.010 |
PF5 |
Phosphorus pentafluoride |
2.651 |
3.650 |
-0.999 |
CH3CH(CH3)CH3 |
Isobutane |
7.018 |
8.009 |
-0.992 |
CH3CH2OH |
Ethanol |
4.124 |
5.112 |
-0.989 |
CH3NO2 |
Methane, nitro- |
3.828 |
4.800 |
-0.972 |
SO2 |
Sulfur dioxide |
2.933 |
3.882 |
-0.950 |
CH3COCH3 |
Acetone |
5.320 |
6.270 |
-0.949 |
F2SO |
Thionyl Fluoride |
2.979 |
3.927 |
-0.948 |
CH2CCH2 |
allene |
4.748 |
5.690 |
-0.942 |
CHONH2 |
formamide |
3.140 |
4.080 |
-0.939 |
C3H6 |
Cyclopropane |
4.711 |
5.640 |
-0.929 |
CHF3 |
Methane, trifluoro- |
1.873 |
2.801 |
-0.928 |
CHONH2 |
formamide |
3.152 |
4.080 |
-0.928 |
C2H4O |
Ethylene oxide |
3.519 |
4.431 |
-0.912 |
C3H7OH |
1-Propanol |
5.762 |
6.670 |
-0.908 |
CH2F2 |
Methane, difluoro- |
1.881 |
2.761 |
-0.880 |
PH3 |
Phosphine |
3.403 |
4.237 |
-0.834 |
SO3 |
Sulfur trioxide |
3.466 |
4.297 |
-0.831 |
O2 |
Oxygen diatomic |
0.754 |
1.562 |
-0.808 |
O2 |
Oxygen diatomic |
0.755 |
1.562 |
-0.807 |
HCOOH |
Formic acid |
2.514 |
3.319 |
-0.805 |
NO |
Nitric oxide |
0.911 |
1.698 |
-0.787 |
N2O |
Nitrous oxide |
2.215 |
2.998 |
-0.783 |
CH3OH |
Methyl alcohol |
2.429 |
3.210 |
-0.781 |
H2CO |
Formaldehyde |
1.991 |
2.770 |
-0.779 |
HCOOH |
Formic acid |
2.546 |
3.319 |
-0.773 |
CH3CN |
Acetonitrile |
3.524 |
4.280 |
-0.755 |
HCN |
Hydrogen cyanide |
1.840 |
2.593 |
-0.753 |
CH3NH2 |
methyl amine |
3.004 |
3.754 |
-0.749 |
NH3 |
Ammonia |
1.380 |
2.103 |
-0.723 |
H2O |
Water |
0.852 |
1.501 |
-0.649 |
CH3F |
Methyl fluoride |
1.919 |
2.540 |
-0.620 |
B2H6 |
Diborane |
4.508 |
5.115 |
-0.608 |
C3H8 |
Propane |
5.337 |
5.921 |
-0.585 |
CO |
Carbon monoxide |
1.370 |
1.953 |
-0.583 |
F2 |
Fluorine diatomic |
0.593 |
1.160 |
-0.567 |
CH3CHO |
Acetaldehyde |
3.711 |
4.278 |
-0.567 |
C2H6 |
Ethane |
3.660 |
4.226 |
-0.566 |
CO2 |
Carbon dioxide |
1.963 |
2.507 |
-0.545 |
CH4 |
Methane |
1.982 |
2.448 |
-0.466 |
N2 |
Nitrogen diatomic |
1.257 |
1.710 |
-0.453 |
CO |
Carbon monoxide |
1.524 |
1.953 |
-0.429 |
GeH4 |
Germane |
4.346 |
4.770 |
-0.424 |
HF |
Hydrogen fluoride |
0.397 |
0.800 |
-0.403 |
H2 |
Hydrogen diatomic |
0.427 |
0.787 |
-0.360 |
H2+ |
Hydrogen cation |
0.323 |
0.469 |
-0.147 |
Be |
Beryllium atom |
6.000 |
5.600 |
0.400 |
C10H8 |
Azulene |
17.108 |
15.520 |
1.588 |
Li |
Lithium atom |
26.024 |
24.330 |
1.694 |
Na |
Sodium atom |
407.990 |
24.110 |
383.880 |