species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.836 |
|
|
K |
Potassium atom |
29.385 |
43.400 |
-14.015 |
C60 |
Buckminsterfullerene |
65.914 |
79.000 |
-13.086 |
C16H10 |
Pyrene |
23.925 |
29.720 |
-5.795 |
C24H12 |
Coronene |
37.073 |
42.499 |
-5.426 |
SiH3Cl |
chlorosilane |
4.487 |
9.113 |
-4.626 |
PBr3 |
Phosphorus tribromide |
9.944 |
14.380 |
-4.436 |
BBr3 |
Boron tribromide |
6.979 |
11.351 |
-4.372 |
ClF3 |
Chlorine trifluoride |
3.227 |
7.483 |
-4.256 |
CSe2 |
Carbon diselenide |
7.125 |
11.269 |
-4.145 |
CH2Br2 |
dibromomethane |
4.828 |
8.680 |
-3.852 |
ClF3 |
Chlorine trifluoride |
3.853 |
7.483 |
-3.630 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.440 |
17.886 |
-3.446 |
C10H8 |
naphthalene |
13.966 |
17.400 |
-3.434 |
GeCl4 |
Germanium Tetrachloride |
9.147 |
12.490 |
-3.344 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.267 |
15.610 |
-3.343 |
C10H22 |
Decane |
15.878 |
19.100 |
-3.222 |
BCl3 |
Borane, trichloro- |
5.489 |
8.700 |
-3.211 |
CH3CHBrCH3 |
i-propyl bromide |
6.462 |
9.600 |
-3.138 |
CCl3CHO |
trichloroacetaldehyde |
7.422 |
10.500 |
-3.079 |
C9H20 |
Nonane |
14.294 |
17.370 |
-3.077 |
CH2CHCHCH2 |
1,3-Butadiene |
5.806 |
8.881 |
-3.074 |
Br2 |
Bromine diatomic |
3.366 |
6.431 |
-3.066 |
CCl4 |
Carbon tetrachloride |
6.983 |
10.002 |
-3.019 |
Cl2CS |
Thiophosgene |
6.702 |
9.573 |
-2.870 |
C6H5CHO |
benzaldehyde |
9.958 |
12.800 |
-2.842 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.892 |
13.729 |
-2.838 |
C6H15N |
triethylamine |
10.575 |
13.380 |
-2.805 |
AsCl3 |
Arsenous trichloride |
8.630 |
11.370 |
-2.740 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.674 |
8.401 |
-2.727 |
CS2 |
Carbon disulfide |
6.041 |
8.749 |
-2.707 |
HCCCl |
Chloroacetylene |
3.364 |
6.070 |
-2.706 |
CHCl3 |
Chloroform |
5.473 |
8.129 |
-2.656 |
CH3CH2CH2Br |
n-propyl bromide |
6.444 |
9.070 |
-2.626 |
CH2Cl2 |
Methylene chloride |
4.063 |
6.659 |
-2.596 |
BrCN |
Cyanogen bromide |
3.230 |
5.824 |
-2.593 |
CH3Br |
methyl bromide |
3.121 |
5.610 |
-2.489 |
CF3Br |
Bromotrifluoromethane |
3.200 |
5.650 |
-2.451 |
C2H5Br |
Ethyl bromide |
4.837 |
7.280 |
-2.443 |
HBr |
hydrogen bromide |
1.202 |
3.616 |
-2.414 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.612 |
8.000 |
-2.388 |
H2Se |
Hydrogen selenide |
2.383 |
4.770 |
-2.387 |
C6H12 |
hex-1-ene |
9.293 |
11.650 |
-2.358 |
BeH2 |
beryllium dihydride |
2.135 |
4.340 |
-2.205 |
CF2Cl2 |
difluorodichloromethane |
4.187 |
6.370 |
-2.183 |
C3H7OC3H7 |
di-n-propyl ether |
10.050 |
12.219 |
-2.170 |
C4H5N |
Pyrrole |
5.774 |
7.940 |
-2.166 |
C6H6 |
Benzene |
7.794 |
9.959 |
-2.166 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.410 |
6.499 |
-2.089 |
C5H10O |
3-Pentanone |
7.849 |
9.930 |
-2.081 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.433 |
6.499 |
-2.066 |
C3H7OC3H7 |
di-n-propyl ether |
10.156 |
12.219 |
-2.063 |
CH2CHCH2CH2CH3 |
1-pentene |
7.617 |
9.650 |
-2.033 |
Cl2 |
Chlorine diatomic |
2.601 |
4.610 |
-2.009 |
CHCCH2CH3 |
1-Butyne |
5.403 |
7.410 |
-2.007 |
CH3CH2CH2CN |
Butanenitrile |
6.412 |
8.400 |
-1.988 |
CH2ClCH2OH |
2-Chloroethanol |
4.900 |
6.880 |
-1.980 |
C4H4O |
Furan |
5.252 |
7.230 |
-1.978 |
CH3SCH3 |
Dimethyl sulfide |
5.589 |
7.550 |
-1.961 |
NH2CH2CH2CH3 |
1-Propanamine |
5.761 |
7.700 |
-1.939 |
P |
Phosphorus atom |
1.721 |
3.630 |
-1.909 |
C4H2 |
Diacetylene |
4.912 |
6.811 |
-1.899 |
C4H10O |
Methyl propyl ether |
6.963 |
8.860 |
-1.897 |
C5H8O |
Cyclopentanone |
7.358 |
9.250 |
-1.891 |
Si2H6 |
disilane |
7.547 |
9.410 |
-1.863 |
C3H4N2 |
1H-Imidazole |
5.229 |
7.090 |
-1.861 |
C2H4S |
Thiirane |
5.051 |
6.910 |
-1.859 |
AsH3 |
Arsine |
3.610 |
5.468 |
-1.858 |
CH3CH2SH |
ethanethiol |
5.537 |
7.380 |
-1.843 |
CH3CH2SH |
ethanethiol |
5.538 |
7.380 |
-1.841 |
CF3Cl |
Methane, chlorotrifluoro- |
2.848 |
4.650 |
-1.802 |
CH2CHCHO |
Acrolein |
4.597 |
6.379 |
-1.782 |
CH3CCH |
propyne |
3.804 |
5.550 |
-1.746 |
CH3CH2COOH |
Propanoic Acid |
5.229 |
6.960 |
-1.732 |
CH2CHCH2CH3 |
1-Butene |
6.109 |
7.830 |
-1.721 |
C4H10O |
1-Butanol |
6.849 |
8.570 |
-1.721 |
C4H8O2 |
Ethyl acetate |
6.927 |
8.620 |
-1.693 |
C3H7ONO |
Propyl nitrite |
6.814 |
8.500 |
-1.686 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.373 |
8.049 |
-1.677 |
CH3Cl |
Methyl chloride |
2.810 |
4.416 |
-1.606 |
CH2CHCHO |
Acrolein |
4.776 |
6.379 |
-1.603 |
CH3CH2CH2CH3 |
Butane |
6.420 |
8.020 |
-1.600 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.396 |
7.969 |
-1.574 |
OCS |
Carbonyl sulfide |
3.530 |
5.090 |
-1.560 |
CF3CHF2 |
pentafluoroethane |
3.065 |
4.623 |
-1.559 |
H2S |
Hydrogen sulfide |
2.109 |
3.631 |
-1.522 |
GeF4 |
Germanium tetrafluoride |
2.531 |
4.050 |
-1.519 |
HCOOC2H5 |
Ethyl formate |
5.374 |
6.880 |
-1.506 |
SeF6 |
Selenium hexafluoride |
3.817 |
5.320 |
-1.503 |
N2H4 |
Hydrazine |
1.962 |
3.460 |
-1.498 |
CH3CH2CHO |
Propanal |
4.853 |
6.350 |
-1.497 |
HCl |
Hydrogen chloride |
1.031 |
2.515 |
-1.484 |
CH2CHCH3 |
Propene |
4.528 |
5.990 |
-1.462 |
CH2CO |
Ketene |
2.939 |
4.400 |
-1.461 |
C2H2 |
Acetylene |
2.042 |
3.487 |
-1.445 |
C3H6O3 |
1,3,5-Trioxane |
5.585 |
7.020 |
-1.435 |
C3F6 |
hexafluoropropene |
4.424 |
5.838 |
-1.414 |
C2N2 |
Cyanogen |
3.610 |
5.015 |
-1.405 |
C2H5CN |
ethyl cyanide |
4.846 |
6.240 |
-1.394 |
CH3COCH3 |
Acetone |
4.882 |
6.270 |
-1.388 |
SiH4 |
Silane |
3.396 |
4.777 |
-1.381 |
C3H7OH |
1-Propanol |
5.301 |
6.670 |
-1.369 |
C2H6O2S |
Dimethyl sulfone |
7.034 |
8.401 |
-1.367 |
As4 |
Arsenic tetramer |
15.938 |
17.293 |
-1.355 |
CH3OCH3 |
Dimethyl ether |
3.815 |
5.160 |
-1.345 |
CH2CCH2 |
allene |
4.354 |
5.690 |
-1.336 |
C3H6 |
Cyclopropane |
4.308 |
5.640 |
-1.332 |
CHONH2 |
formamide |
2.753 |
4.080 |
-1.326 |
CHONH2 |
formamide |
2.753 |
4.080 |
-1.326 |
CH3CH2OH |
Ethanol |
3.788 |
5.112 |
-1.324 |
C2H4 |
Ethylene |
2.866 |
4.188 |
-1.321 |
CH3SH |
Methanethiol |
3.869 |
5.186 |
-1.317 |
CH3NO2 |
Methane, nitro- |
3.565 |
4.800 |
-1.235 |
O3 |
Ozone |
1.873 |
3.079 |
-1.207 |
PH3 |
Phosphine |
3.108 |
4.237 |
-1.128 |
NH3 |
Ammonia |
0.976 |
2.103 |
-1.127 |
C2H4O |
Ethylene oxide |
3.317 |
4.431 |
-1.113 |
CHF3 |
Methane, trifluoro- |
1.691 |
2.801 |
-1.110 |
CH3NH2 |
methyl amine |
2.648 |
3.754 |
-1.105 |
HCOOH |
Formic acid |
2.263 |
3.319 |
-1.056 |
GeH4 |
Germane |
3.717 |
4.770 |
-1.053 |
CH2F2 |
Methane, difluoro- |
1.720 |
2.761 |
-1.040 |
C3H8 |
Propane |
4.889 |
5.921 |
-1.032 |
NO2 |
Nitrogen dioxide |
1.879 |
2.910 |
-1.031 |
NF3 |
Nitrogen trifluoride |
1.783 |
2.810 |
-1.026 |
BF3 |
Borane, trifluoro- |
1.404 |
2.420 |
-1.016 |
B2H6 |
Diborane |
4.105 |
5.115 |
-1.011 |
HCOOH |
Formic acid |
2.310 |
3.319 |
-1.009 |
CH3OH |
Methyl alcohol |
2.211 |
3.210 |
-0.998 |
CH3CN |
Acetonitrile |
3.286 |
4.280 |
-0.993 |
N2O |
Nitrous oxide |
2.032 |
2.998 |
-0.966 |
C2H6 |
Ethane |
3.262 |
4.226 |
-0.965 |
H2CO |
Formaldehyde |
1.827 |
2.770 |
-0.942 |
HCN |
Hydrogen cyanide |
1.665 |
2.593 |
-0.928 |
CH3CHO |
Acetaldehyde |
3.398 |
4.278 |
-0.880 |
C2H6 |
Ethane |
3.349 |
4.226 |
-0.877 |
H2O |
Water |
0.648 |
1.501 |
-0.853 |
CH3F |
Methyl fluoride |
1.759 |
2.540 |
-0.781 |
SO2 |
Sulfur dioxide |
3.103 |
3.882 |
-0.780 |
CO2 |
Carbon dioxide |
1.764 |
2.507 |
-0.743 |
O2 |
Oxygen diatomic |
0.822 |
1.562 |
-0.740 |
F2SO |
Thionyl Fluoride |
3.199 |
3.927 |
-0.728 |
PF5 |
Phosphorus pentafluoride |
2.958 |
3.650 |
-0.692 |
NO |
Nitric oxide |
1.023 |
1.698 |
-0.675 |
CH4 |
Methane |
1.801 |
2.448 |
-0.647 |
O2 |
Oxygen diatomic |
0.920 |
1.562 |
-0.642 |
CO |
Carbon monoxide |
1.349 |
1.953 |
-0.604 |
F2 |
Fluorine diatomic |
0.595 |
1.160 |
-0.565 |
N2 |
Nitrogen diatomic |
1.185 |
1.710 |
-0.525 |
HF |
Hydrogen fluoride |
0.281 |
0.800 |
-0.520 |
CO |
Carbon monoxide |
1.490 |
1.953 |
-0.463 |
SF6 |
Sulfur Hexafluoride |
4.031 |
4.490 |
-0.459 |
SO3 |
Sulfur trioxide |
4.075 |
4.297 |
-0.222 |
N2 |
Nitrogen diatomic |
1.691 |
1.710 |
-0.019 |
C10H8 |
Azulene |
15.572 |
15.520 |
0.052 |
CaO |
Calcium monoxide |
13.486 |
2.841 |
10.646 |