species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.412 |
|
|
N2 |
Nitrogen diatomic |
-3.892 |
1.710 |
-5.602 |
ClF3 |
Chlorine trifluoride |
2.940 |
7.483 |
-4.544 |
SiH3Cl |
chlorosilane |
4.693 |
9.113 |
-4.420 |
ClF3 |
Chlorine trifluoride |
3.173 |
7.483 |
-4.310 |
PBr3 |
Phosphorus tribromide |
10.410 |
14.380 |
-3.970 |
C16H10 |
Pyrene |
25.876 |
29.720 |
-3.844 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.586 |
17.886 |
-3.300 |
CH2Br2 |
dibromomethane |
5.857 |
8.680 |
-2.823 |
CCl4 |
Carbon tetrachloride |
7.240 |
10.002 |
-2.763 |
AsCl3 |
Arsenous trichloride |
8.622 |
11.370 |
-2.748 |
CCl3CHO |
trichloroacetaldehyde |
7.772 |
10.500 |
-2.728 |
GeCl4 |
Germanium Tetrachloride |
9.785 |
12.490 |
-2.706 |
Cl2CS |
Thiophosgene |
6.883 |
9.573 |
-2.690 |
BBr3 |
Boron tribromide |
8.749 |
11.351 |
-2.602 |
BCl3 |
Borane, trichloro- |
6.202 |
8.700 |
-2.498 |
CHCl3 |
Chloroform |
5.759 |
8.129 |
-2.370 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.058 |
8.401 |
-2.342 |
CH2Cl2 |
Methylene chloride |
4.331 |
6.659 |
-2.328 |
Br2 |
Bromine diatomic |
4.137 |
6.431 |
-2.295 |
HCCCl |
Chloroacetylene |
3.802 |
6.070 |
-2.267 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.398 |
15.610 |
-2.212 |
CS2 |
Carbon disulfide |
6.546 |
8.749 |
-2.203 |
CH3CHBrCH3 |
i-propyl bromide |
7.425 |
9.600 |
-2.175 |
NO2 |
Nitrogen dioxide |
0.745 |
2.910 |
-2.166 |
CSe2 |
Carbon diselenide |
9.109 |
11.269 |
-2.160 |
Cl2 |
Chlorine diatomic |
2.560 |
4.610 |
-2.050 |
C6H5CHO |
benzaldehyde |
10.804 |
12.800 |
-1.996 |
CF2Cl2 |
difluorodichloromethane |
4.381 |
6.370 |
-1.990 |
P |
Phosphorus atom |
1.661 |
3.630 |
-1.969 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.040 |
8.000 |
-1.961 |
BrCN |
Cyanogen bromide |
3.868 |
5.824 |
-1.955 |
BeH2 |
beryllium dihydride |
2.421 |
4.340 |
-1.920 |
C10H22 |
Decane |
17.203 |
19.100 |
-1.896 |
C9H20 |
Nonane |
15.483 |
17.370 |
-1.888 |
CH3Br |
methyl bromide |
3.745 |
5.610 |
-1.865 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.898 |
13.729 |
-1.832 |
C6H15N |
triethylamine |
11.590 |
13.380 |
-1.789 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.753 |
6.499 |
-1.746 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.773 |
6.499 |
-1.726 |
HBr |
hydrogen bromide |
1.906 |
3.616 |
-1.710 |
CH3SCH3 |
Dimethyl sulfide |
5.845 |
7.550 |
-1.705 |
CH3CH2CH2Br |
n-propyl bromide |
7.365 |
9.070 |
-1.705 |
C2H4S |
Thiirane |
5.218 |
6.910 |
-1.692 |
O3 |
Ozone |
1.401 |
3.079 |
-1.678 |
C2H5Br |
Ethyl bromide |
5.608 |
7.280 |
-1.672 |
H2Se |
Hydrogen selenide |
3.120 |
4.770 |
-1.650 |
C2H6O2S |
Dimethyl sulfone |
6.753 |
8.401 |
-1.648 |
Si2H6 |
disilane |
7.800 |
9.410 |
-1.610 |
CF3Cl |
Methane, chlorotrifluoro- |
3.045 |
4.650 |
-1.605 |
C6H12 |
hex-1-ene |
10.055 |
11.650 |
-1.595 |
CH2ClCH2OH |
2-Chloroethanol |
5.298 |
6.880 |
-1.583 |
CH3CH2SH |
ethanethiol |
5.843 |
7.380 |
-1.537 |
CH3CH2CH2CN |
Butanenitrile |
6.885 |
8.400 |
-1.515 |
CHCCH2CH3 |
1-Butyne |
5.924 |
7.410 |
-1.486 |
Cl |
Chlorine atom |
0.703 |
2.180 |
-1.477 |
As4 |
Arsenic tetramer |
15.822 |
17.293 |
-1.471 |
CH3CH2SH |
ethanethiol |
5.923 |
7.380 |
-1.456 |
C4H5N |
Pyrrole |
6.488 |
7.940 |
-1.452 |
C4H4O |
Furan |
5.793 |
7.230 |
-1.437 |
C5H10O |
3-Pentanone |
8.513 |
9.930 |
-1.417 |
CH2CHCHO |
Acrolein |
4.979 |
6.379 |
-1.400 |
CH3Cl |
Methyl chloride |
3.034 |
4.416 |
-1.382 |
CH3CCH |
propyne |
4.175 |
5.550 |
-1.375 |
H2S |
Hydrogen sulfide |
2.267 |
3.631 |
-1.364 |
C4H2 |
Diacetylene |
5.447 |
6.811 |
-1.363 |
C4H10O |
Methyl propyl ether |
7.501 |
8.860 |
-1.359 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.618 |
7.969 |
-1.351 |
C6H6 |
Benzene |
8.613 |
9.959 |
-1.347 |
NH2CH2CH2CH3 |
1-Propanamine |
6.373 |
7.700 |
-1.327 |
SF6 |
Sulfur Hexafluoride |
3.167 |
4.490 |
-1.323 |
OCS |
Carbonyl sulfide |
3.779 |
5.090 |
-1.311 |
C5H8O |
Cyclopentanone |
7.941 |
9.250 |
-1.309 |
CF3CHF2 |
pentafluoroethane |
3.346 |
4.623 |
-1.278 |
C3H7OC3H7 |
di-n-propyl ether |
10.943 |
12.219 |
-1.276 |
C3H4N2 |
1H-Imidazole |
5.815 |
7.090 |
-1.275 |
CH2CHCHO |
Acrolein |
5.106 |
6.379 |
-1.274 |
CH3CH2COOH |
Propanoic Acid |
5.705 |
6.960 |
-1.255 |
SeF6 |
Selenium hexafluoride |
4.069 |
5.320 |
-1.251 |
AsH3 |
Arsine |
4.218 |
5.468 |
-1.250 |
HCl |
Hydrogen chloride |
1.293 |
2.515 |
-1.222 |
C5H10 |
Cyclopentane |
7.959 |
9.170 |
-1.211 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.859 |
8.049 |
-1.190 |
CH2CHCH2CH3 |
1-Butene |
6.647 |
7.830 |
-1.183 |
C2N2 |
Cyanogen |
3.833 |
5.015 |
-1.181 |
C3H7ONO |
Propyl nitrite |
7.341 |
8.500 |
-1.159 |
C4H8O2 |
Ethyl acetate |
7.465 |
8.620 |
-1.155 |
C4H10O |
1-Butanol |
7.427 |
8.570 |
-1.142 |
CH3SH |
Methanethiol |
4.056 |
5.186 |
-1.130 |
SiH4 |
Silane |
3.657 |
4.777 |
-1.120 |
C2H2 |
Acetylene |
2.370 |
3.487 |
-1.117 |
C3H6O3 |
1,3,5-Trioxane |
5.919 |
7.020 |
-1.100 |
C3F6 |
hexafluoropropene |
4.745 |
5.838 |
-1.093 |
CH2CO |
Ketene |
3.314 |
4.400 |
-1.086 |
CH2CHCH3 |
Propene |
4.917 |
5.990 |
-1.072 |
HCOOC2H5 |
Ethyl formate |
5.813 |
6.880 |
-1.067 |
GeF4 |
Germanium tetrafluoride |
2.983 |
4.050 |
-1.067 |
CH3CH2CHO |
Propanal |
5.285 |
6.350 |
-1.065 |
B |
Boron atom |
1.968 |
3.030 |
-1.062 |
NF3 |
Nitrogen trifluoride |
1.749 |
2.810 |
-1.060 |
N2H4 |
Hydrazine |
2.403 |
3.460 |
-1.057 |
C2H5CN |
ethyl cyanide |
5.186 |
6.240 |
-1.054 |
CH3OCH3 |
Dimethyl ether |
4.112 |
5.160 |
-1.047 |
C2H4 |
Ethylene |
3.163 |
4.188 |
-1.025 |
CH3CH2CH2CH3 |
Butane |
6.995 |
8.020 |
-1.025 |
CH3CH(CH3)CH3 |
Isobutane |
7.004 |
8.009 |
-1.006 |
PF5 |
Phosphorus pentafluoride |
2.650 |
3.650 |
-1.000 |
CH3CH2OH |
Ethanol |
4.116 |
5.112 |
-0.996 |
CH3NO2 |
Methane, nitro- |
3.821 |
4.800 |
-0.979 |
CH3COCH3 |
Acetone |
5.310 |
6.270 |
-0.960 |
SO2 |
Sulfur dioxide |
2.931 |
3.882 |
-0.952 |
F2SO |
Thionyl Fluoride |
2.976 |
3.927 |
-0.951 |
CH2CCH2 |
allene |
4.742 |
5.690 |
-0.948 |
CHONH2 |
formamide |
3.135 |
4.080 |
-0.944 |
C3H6 |
Cyclopropane |
4.700 |
5.640 |
-0.940 |
CHONH2 |
formamide |
3.146 |
4.080 |
-0.933 |
CHF3 |
Methane, trifluoro- |
1.870 |
2.801 |
-0.930 |
C3H7OH |
1-Propanol |
5.750 |
6.670 |
-0.919 |
C2H4O |
Ethylene oxide |
3.512 |
4.431 |
-0.918 |
CH2F2 |
Methane, difluoro- |
1.879 |
2.761 |
-0.882 |
SO3 |
Sulfur trioxide |
3.463 |
4.297 |
-0.835 |
PH3 |
Phosphine |
3.402 |
4.237 |
-0.834 |
HCOOH |
Formic acid |
2.511 |
3.319 |
-0.808 |
O2 |
Oxygen diatomic |
0.755 |
1.562 |
-0.807 |
O2 |
Oxygen diatomic |
0.758 |
1.562 |
-0.804 |
N2O |
Nitrous oxide |
2.212 |
2.998 |
-0.786 |
CH3OH |
Methyl alcohol |
2.425 |
3.210 |
-0.784 |
NO |
Nitric oxide |
0.916 |
1.698 |
-0.782 |
H2CO |
Formaldehyde |
1.989 |
2.770 |
-0.781 |
HCOOH |
Formic acid |
2.543 |
3.319 |
-0.776 |
CH3CN |
Acetonitrile |
3.519 |
4.280 |
-0.761 |
CH3NH2 |
methyl amine |
2.998 |
3.754 |
-0.755 |
HCN |
Hydrogen cyanide |
1.838 |
2.593 |
-0.755 |
NH3 |
Ammonia |
1.377 |
2.103 |
-0.726 |
H2O |
Water |
0.851 |
1.501 |
-0.650 |
CH3F |
Methyl fluoride |
1.916 |
2.540 |
-0.624 |
B2H6 |
Diborane |
4.502 |
5.115 |
-0.614 |
C3H8 |
Propane |
5.326 |
5.921 |
-0.595 |
CO |
Carbon monoxide |
1.368 |
1.953 |
-0.585 |
C2H6 |
Ethane |
3.654 |
4.226 |
-0.573 |
CH3CHO |
Acetaldehyde |
3.706 |
4.278 |
-0.572 |
F2 |
Fluorine diatomic |
0.592 |
1.160 |
-0.568 |
CO2 |
Carbon dioxide |
1.960 |
2.507 |
-0.548 |
CH4 |
Methane |
1.980 |
2.448 |
-0.468 |
GeH4 |
Germane |
4.304 |
4.770 |
-0.466 |
N2 |
Nitrogen diatomic |
1.256 |
1.710 |
-0.454 |
CO |
Carbon monoxide |
1.523 |
1.953 |
-0.430 |
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 |
5.975 |
5.600 |
0.375 |
Li |
Lithium atom |
24.942 |
24.330 |
0.612 |
C10H8 |
Azulene |
17.068 |
15.520 |
1.548 |
Na |
Sodium atom |
26.701 |
24.110 |
2.591 |