species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.821 |
|
|
K |
Potassium atom |
23.925 |
43.400 |
-19.475 |
ClF3 |
Chlorine trifluoride |
3.201 |
7.483 |
-4.282 |
SiH3Cl |
chlorosilane |
4.909 |
9.113 |
-4.204 |
ClF3 |
Chlorine trifluoride |
3.913 |
7.483 |
-3.570 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.377 |
17.886 |
-3.509 |
PBr3 |
Phosphorus tribromide |
11.001 |
14.380 |
-3.379 |
AsCl3 |
Arsenous trichloride |
8.529 |
11.370 |
-2.842 |
C16H10 |
Pyrene |
27.230 |
29.720 |
-2.490 |
CSe2 |
Carbon diselenide |
8.940 |
11.269 |
-2.329 |
BCl3 |
Borane, trichloro- |
6.379 |
8.700 |
-2.321 |
CH2Br2 |
dibromomethane |
6.509 |
8.680 |
-2.171 |
Cl2CS |
Thiophosgene |
7.465 |
9.573 |
-2.108 |
CCl4 |
Carbon tetrachloride |
7.902 |
10.002 |
-2.100 |
BeH2 |
beryllium dihydride |
2.251 |
4.340 |
-2.090 |
Br2 |
Bromine diatomic |
4.405 |
6.431 |
-2.026 |
CS2 |
Carbon disulfide |
6.732 |
8.749 |
-2.017 |
CH2Cl2 |
Methylene chloride |
4.710 |
6.659 |
-1.949 |
CH2CHCHCH2 |
1,3-Butadiene |
6.972 |
8.881 |
-1.908 |
Cl2 |
Chlorine diatomic |
2.725 |
4.610 |
-1.885 |
CHCl3 |
Chloroform |
6.283 |
8.129 |
-1.846 |
HCCCl |
Chloroacetylene |
4.227 |
6.070 |
-1.843 |
As4 |
Arsenic tetramer |
15.478 |
17.293 |
-1.815 |
BBr3 |
Boron tribromide |
9.559 |
11.351 |
-1.792 |
P |
Phosphorus atom |
1.856 |
3.630 |
-1.774 |
H2Se |
Hydrogen selenide |
3.047 |
4.770 |
-1.723 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.684 |
8.401 |
-1.716 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.901 |
15.610 |
-1.709 |
HBr |
hydrogen bromide |
2.024 |
3.616 |
-1.591 |
CH3Br |
methyl bromide |
4.082 |
5.610 |
-1.528 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.511 |
8.000 |
-1.490 |
BrCN |
Cyanogen bromide |
4.339 |
5.824 |
-1.485 |
CF2Cl2 |
difluorodichloromethane |
4.969 |
6.370 |
-1.401 |
CH3SCH3 |
Dimethyl sulfide |
6.170 |
7.550 |
-1.380 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.129 |
6.499 |
-1.371 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.153 |
6.499 |
-1.346 |
C6H15N |
triethylamine |
12.040 |
13.380 |
-1.340 |
H2S |
Hydrogen sulfide |
2.308 |
3.631 |
-1.323 |
C10H22 |
Decane |
17.807 |
19.100 |
-1.293 |
C2H4S |
Thiirane |
5.625 |
6.910 |
-1.285 |
C9H20 |
Nonane |
16.099 |
17.370 |
-1.271 |
CF3Br |
Bromotrifluoromethane |
4.381 |
5.650 |
-1.269 |
CH3CH2SH |
ethanethiol |
6.147 |
7.380 |
-1.233 |
C6H5CHO |
benzaldehyde |
11.572 |
12.800 |
-1.228 |
C2H6O2S |
Dimethyl sulfone |
7.177 |
8.401 |
-1.224 |
C2H5Br |
Ethyl bromide |
6.066 |
7.280 |
-1.215 |
SeF6 |
Selenium hexafluoride |
4.113 |
5.320 |
-1.207 |
CH2ClCH2OH |
2-Chloroethanol |
5.684 |
6.880 |
-1.196 |
AsH3 |
Arsine |
4.278 |
5.468 |
-1.190 |
C10H8 |
naphthalene |
16.216 |
17.400 |
-1.184 |
CH3CH2SH |
ethanethiol |
6.206 |
7.380 |
-1.174 |
HCl |
Hydrogen chloride |
1.353 |
2.515 |
-1.162 |
CH3Cl |
Methyl chloride |
3.260 |
4.416 |
-1.156 |
CH3CH2CH2CN |
Butanenitrile |
7.256 |
8.400 |
-1.144 |
CF3Cl |
Methane, chlorotrifluoro- |
3.528 |
4.650 |
-1.122 |
Si2H6 |
disilane |
8.313 |
9.410 |
-1.097 |
OCS |
Carbonyl sulfide |
4.004 |
5.090 |
-1.086 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.913 |
7.969 |
-1.057 |
CHCCH2CH3 |
1-Butyne |
6.366 |
7.410 |
-1.044 |
NH2CH2CH2CH3 |
1-Propanamine |
6.700 |
7.700 |
-1.000 |
C4H10O |
Methyl propyl ether |
7.866 |
8.860 |
-0.994 |
C5H8O |
Cyclopentanone |
8.263 |
9.250 |
-0.987 |
CH3CCH |
propyne |
4.563 |
5.550 |
-0.987 |
C5H10O |
3-Pentanone |
8.962 |
9.930 |
-0.968 |
C6H12 |
hex-1-ene |
10.683 |
11.650 |
-0.967 |
GeF4 |
Germanium tetrafluoride |
3.089 |
4.050 |
-0.961 |
CH2CHCHO |
Acrolein |
5.426 |
6.379 |
-0.954 |
CH3SH |
Methanethiol |
4.257 |
5.186 |
-0.930 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.816 |
13.729 |
-0.913 |
SiH4 |
Silane |
3.866 |
4.777 |
-0.912 |
SF6 |
Sulfur Hexafluoride |
3.579 |
4.490 |
-0.911 |
C2N2 |
Cyanogen |
4.106 |
5.015 |
-0.909 |
CH3CH2COOH |
Propanoic Acid |
6.054 |
6.960 |
-0.906 |
C3H7OC3H7 |
di-n-propyl ether |
11.319 |
12.219 |
-0.900 |
C24H12 |
Coronene |
41.628 |
42.499 |
-0.872 |
O3 |
Ozone |
2.216 |
3.079 |
-0.864 |
C4H5N |
Pyrrole |
7.079 |
7.940 |
-0.861 |
C4H4O |
Furan |
6.374 |
7.230 |
-0.856 |
C3H7ONO |
Propyl nitrite |
7.651 |
8.500 |
-0.849 |
N2H4 |
Hydrazine |
2.620 |
3.460 |
-0.841 |
C2H2 |
Acetylene |
2.646 |
3.487 |
-0.841 |
SO2 |
Sulfur dioxide |
3.048 |
3.882 |
-0.834 |
CH2CO |
Ketene |
3.566 |
4.400 |
-0.833 |
CF3CHF2 |
pentafluoroethane |
3.810 |
4.623 |
-0.813 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.246 |
8.049 |
-0.803 |
CH3OCH3 |
Dimethyl ether |
4.357 |
5.160 |
-0.803 |
C4H2 |
Diacetylene |
6.011 |
6.811 |
-0.800 |
C3H7OC3H7 |
di-n-propyl ether |
11.433 |
12.219 |
-0.786 |
C4H10O |
1-Butanol |
7.797 |
8.570 |
-0.772 |
F2SO |
Thionyl Fluoride |
3.162 |
3.927 |
-0.765 |
CH3CH2CHO |
Propanal |
5.592 |
6.350 |
-0.758 |
CH2CHCHO |
Acrolein |
5.624 |
6.379 |
-0.755 |
C3H4N2 |
1H-Imidazole |
6.337 |
7.090 |
-0.752 |
HCOOC2H5 |
Ethyl formate |
6.130 |
6.880 |
-0.750 |
C4H8O2 |
Ethyl acetate |
7.870 |
8.620 |
-0.750 |
PH3 |
Phosphine |
3.487 |
4.237 |
-0.750 |
CH3CH2OH |
Ethanol |
4.364 |
5.112 |
-0.749 |
SO3 |
Sulfur trioxide |
3.564 |
4.297 |
-0.733 |
C6H6 |
Benzene |
9.238 |
9.959 |
-0.721 |
NF3 |
Nitrogen trifluoride |
2.089 |
2.810 |
-0.720 |
CHONH2 |
formamide |
3.360 |
4.080 |
-0.719 |
CHONH2 |
formamide |
3.363 |
4.080 |
-0.717 |
C2H5CN |
ethyl cyanide |
5.526 |
6.240 |
-0.715 |
CH3CH2CH2CH3 |
Butane |
7.310 |
8.020 |
-0.710 |
CH2CHCH2CH3 |
1-Butene |
7.147 |
7.830 |
-0.683 |
C2H4 |
Ethylene |
3.506 |
4.188 |
-0.682 |
C2H4O |
Ethylene oxide |
3.756 |
4.431 |
-0.675 |
CH2F2 |
Methane, difluoro- |
2.101 |
2.761 |
-0.659 |
NO2 |
Nitrogen dioxide |
2.251 |
2.910 |
-0.659 |
CH3NO2 |
Methane, nitro- |
4.141 |
4.800 |
-0.659 |
CHF3 |
Methane, trifluoro- |
2.150 |
2.801 |
-0.651 |
B2H6 |
Diborane |
4.466 |
5.115 |
-0.649 |
CH3COCH3 |
Acetone |
5.636 |
6.270 |
-0.633 |
NH3 |
Ammonia |
1.472 |
2.103 |
-0.631 |
N2O |
Nitrous oxide |
2.367 |
2.998 |
-0.631 |
CH2CHCH3 |
Propene |
5.364 |
5.990 |
-0.625 |
C3H6O3 |
1,3,5-Trioxane |
6.396 |
7.020 |
-0.624 |
CH3OH |
Methyl alcohol |
2.591 |
3.210 |
-0.619 |
H2CO |
Formaldehyde |
2.161 |
2.770 |
-0.609 |
C3H7OH |
1-Propanol |
6.062 |
6.670 |
-0.608 |
C3H6 |
Cyclopropane |
5.033 |
5.640 |
-0.607 |
BF3 |
Borane, trifluoro- |
1.814 |
2.420 |
-0.606 |
PF5 |
Phosphorus pentafluoride |
3.048 |
3.650 |
-0.602 |
HCOOH |
Formic acid |
2.738 |
3.319 |
-0.582 |
HCN |
Hydrogen cyanide |
2.015 |
2.593 |
-0.578 |
H2O |
Water |
0.934 |
1.501 |
-0.567 |
CH3NH2 |
methyl amine |
3.188 |
3.754 |
-0.565 |
HCOOH |
Formic acid |
2.776 |
3.319 |
-0.544 |
O2 |
Oxygen diatomic |
1.049 |
1.562 |
-0.512 |
C2H6 |
Ethane |
3.724 |
4.226 |
-0.502 |
CH3CN |
Acetonitrile |
3.796 |
4.280 |
-0.483 |
CH3F |
Methyl fluoride |
2.070 |
2.540 |
-0.470 |
CH2CCH2 |
allene |
5.222 |
5.690 |
-0.468 |
C3F6 |
hexafluoropropene |
5.385 |
5.838 |
-0.454 |
CO2 |
Carbon dioxide |
2.054 |
2.507 |
-0.453 |
NO |
Nitric oxide |
1.270 |
1.698 |
-0.428 |
O2 |
Oxygen diatomic |
1.141 |
1.562 |
-0.421 |
C2H6 |
Ethane |
3.822 |
4.226 |
-0.404 |
F2 |
Fluorine diatomic |
0.791 |
1.160 |
-0.369 |
H2 |
Hydrogen diatomic |
0.422 |
0.787 |
-0.365 |
CH4 |
Methane |
2.087 |
2.448 |
-0.361 |
C3H8 |
Propane |
5.577 |
5.921 |
-0.344 |
HF |
Hydrogen fluoride |
0.468 |
0.800 |
-0.333 |
CH3CHO |
Acetaldehyde |
3.947 |
4.278 |
-0.331 |
CO |
Carbon monoxide |
1.646 |
1.953 |
-0.307 |
N2 |
Nitrogen diatomic |
1.430 |
1.710 |
-0.280 |
CO |
Carbon monoxide |
1.770 |
1.953 |
-0.183 |
GeH4 |
Germane |
4.637 |
4.770 |
-0.133 |
H2+ |
Hydrogen cation |
0.384 |
0.469 |
-0.086 |
N2 |
Nitrogen diatomic |
2.983 |
1.710 |
1.273 |
C10H8 |
Azulene |
17.979 |
15.520 |
2.459 |
CaO |
Calcium monoxide |
10.558 |
2.841 |
7.718 |