species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.495 |
|
|
C60 |
Buckminsterfullerene |
64.525 |
79.000 |
-14.475 |
C16H10 |
Pyrene |
23.466 |
29.720 |
-6.254 |
C24H12 |
Coronene |
36.772 |
42.499 |
-5.728 |
ClF3 |
Chlorine trifluoride |
2.486 |
7.483 |
-4.998 |
SiH3Cl |
chlorosilane |
4.297 |
9.113 |
-4.816 |
ClF3 |
Chlorine trifluoride |
2.961 |
7.483 |
-4.523 |
PBr3 |
Phosphorus tribromide |
10.042 |
14.380 |
-4.338 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.550 |
17.886 |
-4.336 |
C10H8 |
naphthalene |
13.492 |
17.400 |
-3.907 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.740 |
15.610 |
-3.870 |
C10H22 |
Decane |
15.366 |
19.100 |
-3.734 |
C9H20 |
Nonane |
13.811 |
17.370 |
-3.559 |
C6H5CHO |
benzaldehyde |
9.455 |
12.800 |
-3.345 |
GeCl4 |
Germanium Tetrachloride |
9.178 |
12.490 |
-3.312 |
CH2CHCHCH2 |
1,3-Butadiene |
5.575 |
8.881 |
-3.306 |
CSe2 |
Carbon diselenide |
7.970 |
11.269 |
-3.300 |
AsCl3 |
Arsenous trichloride |
8.146 |
11.370 |
-3.224 |
C6H15N |
triethylamine |
10.178 |
13.380 |
-3.202 |
CCl3CHO |
trichloroacetaldehyde |
7.389 |
10.500 |
-3.112 |
BBr3 |
Boron tribromide |
8.330 |
11.351 |
-3.020 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.737 |
13.729 |
-2.993 |
CH2Br2 |
dibromomethane |
5.738 |
8.680 |
-2.942 |
BCl3 |
Borane, trichloro- |
5.783 |
8.700 |
-2.917 |
CH3CHBrCH3 |
i-propyl bromide |
6.708 |
9.600 |
-2.892 |
CCl4 |
Carbon tetrachloride |
7.150 |
10.002 |
-2.853 |
Cl2CS |
Thiophosgene |
6.736 |
9.573 |
-2.837 |
CS2 |
Carbon disulfide |
5.941 |
8.749 |
-2.808 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.613 |
8.401 |
-2.787 |
As4 |
Arsenic tetramer |
14.525 |
17.293 |
-2.768 |
C6H12 |
hex-1-ene |
8.950 |
11.650 |
-2.700 |
HCCCl |
Chloroacetylene |
3.387 |
6.070 |
-2.683 |
C2H6O2S |
Dimethyl sulfone |
5.764 |
8.401 |
-2.637 |
C6H6 |
Benzene |
7.381 |
9.959 |
-2.578 |
C4H5N |
Pyrrole |
5.424 |
7.940 |
-2.516 |
C3H7OC3H7 |
di-n-propyl ether |
9.705 |
12.219 |
-2.514 |
CHCl3 |
Chloroform |
5.623 |
8.129 |
-2.506 |
CH2Cl2 |
Methylene chloride |
4.155 |
6.659 |
-2.505 |
C5H10O |
3-Pentanone |
7.503 |
9.930 |
-2.427 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.587 |
8.000 |
-2.413 |
N2O4 |
Dinitrogen tetroxide |
4.100 |
6.495 |
-2.395 |
C3H7OC3H7 |
di-n-propyl ether |
9.827 |
12.219 |
-2.393 |
CH2CHCH2CH2CH3 |
1-pentene |
7.296 |
9.650 |
-2.353 |
CH3CH2CH2Br |
n-propyl bromide |
6.731 |
9.070 |
-2.339 |
Br2 |
Bromine diatomic |
4.127 |
6.431 |
-2.304 |
C4H4O |
Furan |
4.929 |
7.230 |
-2.301 |
CH3SCH3 |
Dimethyl sulfide |
5.249 |
7.550 |
-2.301 |
CH3CH2CH2CN |
Butanenitrile |
6.114 |
8.400 |
-2.286 |
Si2H6 |
disilane |
7.162 |
9.410 |
-2.248 |
CHCCH2CH3 |
1-Butyne |
5.167 |
7.410 |
-2.242 |
C5H8O |
Cyclopentanone |
7.042 |
9.250 |
-2.208 |
C3H4N2 |
1H-Imidazole |
4.888 |
7.090 |
-2.202 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.768 |
7.969 |
-2.202 |
CH3CH2SH |
ethanethiol |
5.182 |
7.380 |
-2.197 |
NH2CH2CH2CH3 |
1-Propanamine |
5.519 |
7.700 |
-2.181 |
CH3CH2SH |
ethanethiol |
5.209 |
7.380 |
-2.171 |
BrCN |
Cyanogen bromide |
3.656 |
5.824 |
-2.168 |
CF2Cl2 |
difluorodichloromethane |
4.207 |
6.370 |
-2.164 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.343 |
6.499 |
-2.156 |
C2H4S |
Thiirane |
4.757 |
6.910 |
-2.153 |
CF3Br |
Bromotrifluoromethane |
3.501 |
5.650 |
-2.149 |
C4H10O |
Methyl propyl ether |
6.715 |
8.860 |
-2.145 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.365 |
6.499 |
-2.134 |
C2H5Br |
Ethyl bromide |
5.162 |
7.280 |
-2.118 |
C4H2 |
Diacetylene |
4.712 |
6.811 |
-2.098 |
SeF6 |
Selenium hexafluoride |
3.248 |
5.320 |
-2.072 |
CH2ClCH2OH |
2-Chloroethanol |
4.827 |
6.880 |
-2.053 |
CH2CHCHO |
Acrolein |
4.326 |
6.379 |
-2.053 |
BeH2 |
beryllium dihydride |
2.288 |
4.340 |
-2.052 |
CH3Br |
methyl bromide |
3.565 |
5.610 |
-2.045 |
Cl2 |
Chlorine diatomic |
2.571 |
4.610 |
-2.039 |
CH3CH2COOH |
Propanoic Acid |
4.948 |
6.960 |
-2.012 |
SF6 |
Sulfur Hexafluoride |
2.485 |
4.490 |
-2.005 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.054 |
8.049 |
-1.995 |
C4H8O2 |
Ethyl acetate |
6.626 |
8.620 |
-1.994 |
CH2CHCH2CH3 |
1-Butene |
5.857 |
7.830 |
-1.973 |
C4H10O |
1-Butanol |
6.610 |
8.570 |
-1.959 |
CH3CCH |
propyne |
3.609 |
5.550 |
-1.941 |
P |
Phosphorus atom |
1.694 |
3.630 |
-1.936 |
H2Se |
Hydrogen selenide |
2.842 |
4.770 |
-1.928 |
C3H7ONO |
Propyl nitrite |
6.595 |
8.500 |
-1.905 |
CH2CHCHO |
Acrolein |
4.476 |
6.379 |
-1.903 |
CF3Cl |
Methane, chlorotrifluoro- |
2.758 |
4.650 |
-1.892 |
CH3CH2CH2CH3 |
Butane |
6.158 |
8.020 |
-1.862 |
CF3CHF2 |
pentafluoroethane |
2.821 |
4.623 |
-1.802 |
HCOOC2H5 |
Ethyl formate |
5.120 |
6.880 |
-1.760 |
OCS |
Carbonyl sulfide |
3.338 |
5.090 |
-1.752 |
C3F6 |
hexafluoropropene |
4.090 |
5.838 |
-1.749 |
CH3CH2CHO |
Propanal |
4.605 |
6.350 |
-1.745 |
CH2CO |
Ketene |
2.669 |
4.400 |
-1.730 |
AsH3 |
Arsine |
3.759 |
5.468 |
-1.709 |
C3H6O3 |
1,3,5-Trioxane |
5.316 |
7.020 |
-1.704 |
HBr |
hydrogen bromide |
1.928 |
3.616 |
-1.688 |
CH2CHCH3 |
Propene |
4.315 |
5.990 |
-1.674 |
C2H5CN |
ethyl cyanide |
4.577 |
6.240 |
-1.663 |
CH3COCH3 |
Acetone |
4.617 |
6.270 |
-1.652 |
C2N2 |
Cyanogen |
3.363 |
5.015 |
-1.652 |
C2H2 |
Acetylene |
1.875 |
3.487 |
-1.612 |
H2S |
Hydrogen sulfide |
2.025 |
3.631 |
-1.606 |
N2 |
Nitrogen diatomic |
0.106 |
1.710 |
-1.604 |
CH3Cl |
Methyl chloride |
2.819 |
4.416 |
-1.596 |
C3H7OH |
1-Propanol |
5.092 |
6.670 |
-1.578 |
N2H4 |
Hydrazine |
1.884 |
3.460 |
-1.576 |
CHONH2 |
formamide |
2.509 |
4.080 |
-1.571 |
CHONH2 |
formamide |
2.509 |
4.080 |
-1.571 |
CH3SH |
Methanethiol |
3.637 |
5.186 |
-1.549 |
C3H6 |
Cyclopropane |
4.092 |
5.640 |
-1.548 |
CH2CCH2 |
allene |
4.144 |
5.690 |
-1.546 |
Xe |
Xenon atom |
2.467 |
4.005 |
-1.539 |
SiH4 |
Silane |
3.253 |
4.777 |
-1.524 |
CH3NO2 |
Methane, nitro- |
3.286 |
4.800 |
-1.513 |
SO3 |
Sulfur trioxide |
2.792 |
4.297 |
-1.505 |
CH3OCH3 |
Dimethyl ether |
3.661 |
5.160 |
-1.498 |
F2SO |
Thionyl Fluoride |
2.436 |
3.927 |
-1.491 |
C2H4 |
Ethylene |
2.700 |
4.188 |
-1.488 |
PF5 |
Phosphorus pentafluoride |
2.163 |
3.650 |
-1.487 |
SO2 |
Sulfur dioxide |
2.406 |
3.882 |
-1.476 |
CH3CH2OH |
Ethanol |
3.642 |
5.112 |
-1.470 |
GeF4 |
Germanium tetrafluoride |
2.585 |
4.050 |
-1.465 |
O3 |
Ozone |
1.643 |
3.079 |
-1.436 |
HCl |
Hydrogen chloride |
1.186 |
2.515 |
-1.328 |
NO2 |
Nitrogen dioxide |
1.610 |
2.910 |
-1.300 |
C2H4O |
Ethylene oxide |
3.138 |
4.431 |
-1.293 |
PH3 |
Phosphine |
2.955 |
4.237 |
-1.281 |
CHF3 |
Methane, trifluoro- |
1.530 |
2.801 |
-1.271 |
HCOOH |
Formic acid |
2.063 |
3.319 |
-1.256 |
C3H8 |
Propane |
4.667 |
5.921 |
-1.254 |
N2O |
Nitrous oxide |
1.744 |
2.998 |
-1.254 |
CH3NH2 |
methyl amine |
2.541 |
3.754 |
-1.213 |
HCOOH |
Formic acid |
2.110 |
3.319 |
-1.209 |
CH3CN |
Acetonitrile |
3.076 |
4.280 |
-1.204 |
NH3 |
Ammonia |
0.944 |
2.103 |
-1.159 |
NF3 |
Nitrogen trifluoride |
1.658 |
2.810 |
-1.152 |
CH2F2 |
Methane, difluoro- |
1.619 |
2.761 |
-1.142 |
C2H6 |
Ethane |
3.132 |
4.226 |
-1.095 |
BF3 |
Borane, trifluoro- |
1.326 |
2.420 |
-1.094 |
CH3OH |
Methyl alcohol |
2.130 |
3.210 |
-1.080 |
HCN |
Hydrogen cyanide |
1.514 |
2.593 |
-1.079 |
CH3CHO |
Acetaldehyde |
3.200 |
4.278 |
-1.078 |
H2CO |
Formaldehyde |
1.693 |
2.770 |
-1.077 |
B2H6 |
Diborane |
4.041 |
5.115 |
-1.074 |
C2H6 |
Ethane |
3.195 |
4.226 |
-1.031 |
CO2 |
Carbon dioxide |
1.526 |
2.507 |
-0.981 |
H2O |
Water |
0.612 |
1.501 |
-0.889 |
CH3F |
Methyl fluoride |
1.686 |
2.540 |
-0.854 |
GeH4 |
Germane |
3.921 |
4.770 |
-0.849 |
O2 |
Oxygen diatomic |
0.718 |
1.562 |
-0.844 |
NO |
Nitric oxide |
0.878 |
1.698 |
-0.820 |
O2 |
Oxygen diatomic |
0.796 |
1.562 |
-0.765 |
CH4 |
Methane |
1.708 |
2.448 |
-0.740 |
CO |
Carbon monoxide |
1.247 |
1.953 |
-0.706 |
N2 |
Nitrogen diatomic |
1.023 |
1.710 |
-0.687 |
F2 |
Fluorine diatomic |
0.484 |
1.160 |
-0.676 |
C10H8 |
Azulene |
14.927 |
15.520 |
-0.593 |
HF |
Hydrogen fluoride |
0.254 |
0.800 |
-0.546 |
CO |
Carbon monoxide |
1.486 |
1.953 |
-0.467 |
K |
Potassium atom |
50.862 |
43.400 |
7.462 |
CaO |
Calcium monoxide |
13.054 |
2.841 |
10.213 |