species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.336 |
|
|
ClF3 |
Chlorine trifluoride |
4.667 |
7.483 |
-2.816 |
SiH3Cl |
chlorosilane |
6.673 |
9.113 |
-2.441 |
ClF3 |
Chlorine trifluoride |
5.212 |
7.483 |
-2.271 |
CS2 |
Carbon disulfide |
8.450 |
8.749 |
-0.298 |
O3 |
Ozone |
2.911 |
3.079 |
-0.169 |
H2+ |
Hydrogen cation |
0.455 |
0.469 |
-0.014 |
NO2 |
Nitrogen dioxide |
2.905 |
2.910 |
-0.006 |
BrCN |
Cyanogen bromide |
5.821 |
5.824 |
-0.002 |
N2O |
Nitrous oxide |
3.006 |
2.998 |
0.008 |
C3H6 |
Cyclopropane |
5.683 |
5.640 |
0.043 |
HCN |
Hydrogen cyanide |
2.637 |
2.593 |
0.044 |
BCl3 |
Borane, trichloro- |
8.749 |
8.700 |
0.050 |
H2 |
Hydrogen diatomic |
0.847 |
0.787 |
0.060 |
H2CO |
Formaldehyde |
2.831 |
2.770 |
0.062 |
O2 |
Oxygen diatomic |
1.624 |
1.562 |
0.062 |
B2H6 |
Diborane |
5.179 |
5.115 |
0.064 |
CH2CO |
Ketene |
4.466 |
4.400 |
0.066 |
H2O |
Water |
1.570 |
1.501 |
0.069 |
CO |
Carbon monoxide |
2.041 |
1.953 |
0.088 |
C2H4O |
Ethylene oxide |
4.520 |
4.431 |
0.090 |
AsH3 |
Arsine |
5.559 |
5.468 |
0.091 |
HF |
Hydrogen fluoride |
0.892 |
0.800 |
0.092 |
C2H4S |
Thiirane |
7.005 |
6.910 |
0.095 |
C2H4 |
Ethylene |
4.287 |
4.188 |
0.099 |
CH2F2 |
Methane, difluoro- |
2.861 |
2.761 |
0.100 |
NO |
Nitric oxide |
1.801 |
1.698 |
0.103 |
CH3CH2CH2CN |
Butanenitrile |
8.514 |
8.400 |
0.114 |
C2H2 |
Acetylene |
3.605 |
3.487 |
0.118 |
H2Se |
Hydrogen selenide |
4.890 |
4.770 |
0.120 |
N2 |
Nitrogen diatomic |
1.833 |
1.710 |
0.123 |
F2 |
Fluorine diatomic |
1.285 |
1.160 |
0.125 |
HBr |
hydrogen bromide |
3.749 |
3.616 |
0.134 |
OCS |
Carbonyl sulfide |
5.252 |
5.090 |
0.162 |
CH3F |
Methyl fluoride |
2.705 |
2.540 |
0.165 |
Cl2 |
Chlorine diatomic |
4.775 |
4.610 |
0.165 |
CH3CCH |
propyne |
5.718 |
5.550 |
0.168 |
CO2 |
Carbon dioxide |
2.676 |
2.507 |
0.169 |
CH3Br |
methyl bromide |
5.781 |
5.610 |
0.171 |
SiH4 |
Silane |
4.950 |
4.777 |
0.172 |
CH4 |
Methane |
2.626 |
2.448 |
0.178 |
HCl |
Hydrogen chloride |
2.693 |
2.515 |
0.179 |
BF3 |
Borane, trifluoro- |
2.601 |
2.420 |
0.181 |
C2N2 |
Cyanogen |
5.197 |
5.015 |
0.182 |
CH2Cl2 |
Methylene chloride |
6.841 |
6.659 |
0.182 |
CH3OH |
Methyl alcohol |
3.397 |
3.210 |
0.187 |
SO2 |
Sulfur dioxide |
4.070 |
3.882 |
0.187 |
NH3 |
Ammonia |
2.310 |
2.103 |
0.208 |
CH3Cl |
Methyl chloride |
4.626 |
4.416 |
0.210 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.711 |
6.499 |
0.212 |
H2S |
Hydrogen sulfide |
3.846 |
3.631 |
0.216 |
CH3CH2OH |
Ethanol |
5.334 |
5.112 |
0.222 |
CHF3 |
Methane, trifluoro- |
3.026 |
2.801 |
0.225 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.729 |
6.499 |
0.230 |
CH2CHCHO |
Acrolein |
6.630 |
6.379 |
0.251 |
CH3OCH3 |
Dimethyl ether |
5.412 |
5.160 |
0.253 |
CH3SCH3 |
Dimethyl sulfide |
7.810 |
7.550 |
0.260 |
C2H6 |
Ethane |
4.492 |
4.226 |
0.266 |
N2H4 |
Hydrazine |
3.747 |
3.460 |
0.287 |
C2H5CN |
ethyl cyanide |
6.532 |
6.240 |
0.292 |
NF3 |
Nitrogen trifluoride |
3.104 |
2.810 |
0.295 |
HCOOH |
Formic acid |
3.618 |
3.319 |
0.299 |
CH2CHCH3 |
Propene |
6.304 |
5.990 |
0.314 |
NH2CH2CH2CH3 |
1-Propanamine |
8.017 |
7.700 |
0.318 |
CH3NO2 |
Methane, nitro- |
5.124 |
4.800 |
0.324 |
CH3CH2CHO |
Propanal |
6.679 |
6.350 |
0.329 |
C4H4O |
Furan |
7.560 |
7.230 |
0.330 |
FCN |
Cyanogen fluoride |
2.883 |
2.550 |
0.333 |
C2H6O2S |
Dimethyl sulfone |
8.733 |
8.401 |
0.333 |
CH3CN |
Acetonitrile |
4.613 |
4.280 |
0.334 |
CH3CH2CH2CH3 |
Butane |
8.353 |
8.020 |
0.334 |
Si2H6 |
disilane |
9.762 |
9.410 |
0.352 |
SO3 |
Sulfur trioxide |
4.651 |
4.297 |
0.354 |
CH3NH2 |
methyl amine |
4.132 |
3.754 |
0.378 |
CH3CH2SH |
ethanethiol |
7.773 |
7.380 |
0.393 |
HCOOH |
Formic acid |
3.720 |
3.319 |
0.401 |
CH2CHCHO |
Acrolein |
6.793 |
6.379 |
0.413 |
N2O4 |
Dinitrogen tetroxide |
6.916 |
6.495 |
0.421 |
CF3Cl |
Methane, chlorotrifluoro- |
5.078 |
4.650 |
0.428 |
CHONH2 |
formamide |
4.521 |
4.080 |
0.442 |
CH3CH2SH |
ethanethiol |
7.829 |
7.380 |
0.449 |
C4H10O |
Methyl propyl ether |
9.309 |
8.860 |
0.449 |
C5H10O |
3-Pentanone |
10.384 |
9.930 |
0.454 |
CH3COCH3 |
Acetone |
6.726 |
6.270 |
0.457 |
CH2CHCH2CH3 |
1-Butene |
8.307 |
7.830 |
0.477 |
P |
Phosphorus atom |
4.123 |
3.630 |
0.493 |
C3H8 |
Propane |
6.416 |
5.921 |
0.494 |
CF3CHF2 |
pentafluoroethane |
5.131 |
4.623 |
0.508 |
GeF4 |
Germanium tetrafluoride |
4.562 |
4.050 |
0.512 |
C3H7OH |
1-Propanol |
7.194 |
6.670 |
0.524 |
CH2ClCH2OH |
2-Chloroethanol |
7.415 |
6.880 |
0.534 |
PH3 |
Phosphine |
4.772 |
4.237 |
0.536 |
C4H5N |
Pyrrole |
8.476 |
7.940 |
0.536 |
HCOOC2H5 |
Ethyl formate |
7.429 |
6.880 |
0.549 |
CF3Br |
Bromotrifluoromethane |
6.220 |
5.650 |
0.569 |
Br2 |
Bromine diatomic |
7.006 |
6.431 |
0.575 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.984 |
8.401 |
0.584 |
CH2Br2 |
dibromomethane |
9.264 |
8.680 |
0.584 |
C3H4N2 |
1H-Imidazole |
7.675 |
7.090 |
0.586 |
C2H5Br |
Ethyl bromide |
7.867 |
7.280 |
0.587 |
CH3CHO |
Acetaldehyde |
4.873 |
4.278 |
0.595 |
CH3SH |
Methanethiol |
5.783 |
5.186 |
0.597 |
CH2CCH2 |
allene |
6.316 |
5.690 |
0.626 |
C6H12 |
hex-1-ene |
12.290 |
11.650 |
0.640 |
C6H6 |
Benzene |
10.635 |
9.959 |
0.676 |
SF6 |
Sulfur Hexafluoride |
5.189 |
4.490 |
0.699 |
C6H5CHO |
benzaldehyde |
13.502 |
12.800 |
0.702 |
PF5 |
Phosphorus pentafluoride |
4.358 |
3.650 |
0.708 |
AsCl3 |
Arsenous trichloride |
12.082 |
11.370 |
0.712 |
C4H8O2 |
Ethyl acetate |
9.347 |
8.620 |
0.727 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.706 |
7.969 |
0.736 |
GeH4 |
Germane |
5.511 |
4.770 |
0.741 |
CF2Cl2 |
difluorodichloromethane |
7.114 |
6.370 |
0.744 |
C3H6O3 |
1,3,5-Trioxane |
7.804 |
7.020 |
0.785 |
N2 |
Nitrogen diatomic |
2.555 |
1.710 |
0.845 |
CHCl3 |
Chloroform |
9.059 |
8.129 |
0.930 |
C4H2 |
Diacetylene |
7.760 |
6.811 |
0.950 |
As4 |
Arsenic tetramer |
18.424 |
17.293 |
1.131 |
C10H8 |
naphthalene |
18.556 |
17.400 |
1.156 |
C3F6 |
hexafluoropropene |
7.009 |
5.838 |
1.171 |
CCl4 |
Carbon tetrachloride |
11.191 |
10.002 |
1.188 |
C10H22 |
Decane |
20.297 |
19.100 |
1.197 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.544 |
13.729 |
1.815 |
C10H8 |
Azulene |
20.131 |
15.520 |
4.611 |