species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.500 |
|
|
C60 |
Buckminsterfullerene |
64.472 |
79.000 |
-14.527 |
C16H10 |
Pyrene |
23.439 |
29.720 |
-6.281 |
C24H12 |
Coronene |
36.668 |
42.499 |
-5.831 |
ClF3 |
Chlorine trifluoride |
2.472 |
7.483 |
-5.011 |
SiH3Cl |
chlorosilane |
4.292 |
9.113 |
-4.821 |
ClF3 |
Chlorine trifluoride |
2.951 |
7.483 |
-4.532 |
PBr3 |
Phosphorus tribromide |
9.995 |
14.380 |
-4.385 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.503 |
17.886 |
-4.383 |
C10H8 |
naphthalene |
13.491 |
17.400 |
-3.908 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.750 |
15.610 |
-3.860 |
C10H22 |
Decane |
15.383 |
19.100 |
-3.717 |
C9H20 |
Nonane |
13.827 |
17.370 |
-3.543 |
C6H5CHO |
benzaldehyde |
9.455 |
12.800 |
-3.345 |
CH2CHCHCH2 |
1,3-Butadiene |
5.574 |
8.881 |
-3.307 |
CSe2 |
Carbon diselenide |
7.973 |
11.269 |
-3.297 |
AsCl3 |
Arsenous trichloride |
8.125 |
11.370 |
-3.245 |
C6H15N |
triethylamine |
10.183 |
13.380 |
-3.197 |
BBr3 |
Boron tribromide |
8.308 |
11.351 |
-3.043 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.732 |
13.729 |
-2.997 |
CH2Br2 |
dibromomethane |
5.727 |
8.680 |
-2.953 |
BCl3 |
Borane, trichloro- |
5.776 |
8.700 |
-2.923 |
CCl4 |
Carbon tetrachloride |
7.137 |
10.002 |
-2.865 |
Cl2CS |
Thiophosgene |
6.727 |
9.573 |
-2.845 |
CS2 |
Carbon disulfide |
5.948 |
8.749 |
-2.800 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.608 |
8.401 |
-2.793 |
As4 |
Arsenic tetramer |
14.553 |
17.293 |
-2.741 |
C6H12 |
hex-1-ene |
8.958 |
11.650 |
-2.693 |
HCCCl |
Chloroacetylene |
3.387 |
6.070 |
-2.682 |
C2H6O2S |
Dimethyl sulfone |
5.763 |
8.401 |
-2.638 |
C6H6 |
Benzene |
7.389 |
9.959 |
-2.571 |
CHCl3 |
Chloroform |
5.616 |
8.129 |
-2.514 |
C4H5N |
Pyrrole |
5.429 |
7.940 |
-2.511 |
CH2Cl2 |
Methylene chloride |
4.152 |
6.659 |
-2.508 |
C3H7OC3H7 |
di-n-propyl ether |
9.712 |
12.219 |
-2.508 |
C5H10O |
3-Pentanone |
7.511 |
9.930 |
-2.418 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.584 |
8.000 |
-2.416 |
C3H7OC3H7 |
di-n-propyl ether |
9.833 |
12.219 |
-2.386 |
Br2 |
Bromine diatomic |
4.122 |
6.431 |
-2.310 |
C4H4O |
Furan |
4.933 |
7.230 |
-2.297 |
CH3SCH3 |
Dimethyl sulfide |
5.253 |
7.550 |
-2.297 |
CH3CH2CH2CN |
Butanenitrile |
6.121 |
8.400 |
-2.279 |
Si2H6 |
disilane |
7.154 |
9.410 |
-2.256 |
CHCCH2CH3 |
1-Butyne |
5.172 |
7.410 |
-2.238 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.769 |
7.969 |
-2.201 |
C5H8O |
Cyclopentanone |
7.051 |
9.250 |
-2.198 |
C3H4N2 |
1H-Imidazole |
4.892 |
7.090 |
-2.198 |
CH3CH2SH |
ethanethiol |
5.185 |
7.380 |
-2.195 |
NH2CH2CH2CH3 |
1-Propanamine |
5.525 |
7.700 |
-2.175 |
CH3CH2SH |
ethanethiol |
5.210 |
7.380 |
-2.169 |
BrCN |
Cyanogen bromide |
3.655 |
5.824 |
-2.169 |
CF2Cl2 |
difluorodichloromethane |
4.202 |
6.370 |
-2.169 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.342 |
6.499 |
-2.157 |
CF3Br |
Bromotrifluoromethane |
3.496 |
5.650 |
-2.155 |
C2H4S |
Thiirane |
4.760 |
6.910 |
-2.150 |
C4H10O |
Methyl propyl ether |
6.719 |
8.860 |
-2.141 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.364 |
6.499 |
-2.135 |
C2H5Br |
Ethyl bromide |
5.161 |
7.280 |
-2.120 |
C4H2 |
Diacetylene |
4.711 |
6.811 |
-2.099 |
SeF6 |
Selenium hexafluoride |
3.233 |
5.320 |
-2.087 |
CH2ClCH2OH |
2-Chloroethanol |
4.827 |
6.880 |
-2.054 |
CH2CHCHO |
Acrolein |
4.328 |
6.379 |
-2.051 |
BeH2 |
beryllium dihydride |
2.292 |
4.340 |
-2.048 |
CH3Br |
methyl bromide |
3.563 |
5.610 |
-2.047 |
Cl2 |
Chlorine diatomic |
2.565 |
4.610 |
-2.045 |
SF6 |
Sulfur Hexafluoride |
2.477 |
4.490 |
-2.013 |
CH3CH2COOH |
Propanoic Acid |
4.952 |
6.960 |
-2.008 |
C4H8O2 |
Ethyl acetate |
6.630 |
8.620 |
-1.990 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.062 |
8.049 |
-1.987 |
CH2CHCH2CH3 |
1-Butene |
5.862 |
7.830 |
-1.968 |
C4H10O |
1-Butanol |
6.616 |
8.570 |
-1.953 |
CH3CCH |
propyne |
3.613 |
5.550 |
-1.937 |
H2Se |
Hydrogen selenide |
2.843 |
4.770 |
-1.927 |
P |
Phosphorus atom |
1.711 |
3.630 |
-1.919 |
C3H7ONO |
Propyl nitrite |
6.595 |
8.500 |
-1.905 |
CH2CHCHO |
Acrolein |
4.478 |
6.379 |
-1.901 |
CF3Cl |
Methane, chlorotrifluoro- |
2.756 |
4.650 |
-1.894 |
CH3CH2CH2CH3 |
Butane |
6.166 |
8.020 |
-1.853 |
CF3CHF2 |
pentafluoroethane |
2.820 |
4.623 |
-1.803 |
HCOOC2H5 |
Ethyl formate |
5.122 |
6.880 |
-1.758 |
C3F6 |
hexafluoropropene |
4.088 |
5.838 |
-1.751 |
OCS |
Carbonyl sulfide |
3.342 |
5.090 |
-1.749 |
CH3CH2CHO |
Propanal |
4.610 |
6.350 |
-1.740 |
CH2CO |
Ketene |
2.674 |
4.400 |
-1.726 |
AsH3 |
Arsine |
3.763 |
5.468 |
-1.705 |
C3H6O3 |
1,3,5-Trioxane |
5.316 |
7.020 |
-1.704 |
HBr |
hydrogen bromide |
1.926 |
3.616 |
-1.690 |
CH2CHCH3 |
Propene |
4.320 |
5.990 |
-1.670 |
C2H5CN |
ethyl cyanide |
4.584 |
6.240 |
-1.656 |
C2N2 |
Cyanogen |
3.368 |
5.015 |
-1.647 |
CH3COCH3 |
Acetone |
4.623 |
6.270 |
-1.646 |
N2 |
Nitrogen diatomic |
0.067 |
1.710 |
-1.643 |
C2H2 |
Acetylene |
1.877 |
3.487 |
-1.609 |
H2S |
Hydrogen sulfide |
2.026 |
3.631 |
-1.605 |
CH3Cl |
Methyl chloride |
2.820 |
4.416 |
-1.596 |
C3H7OH |
1-Propanol |
5.097 |
6.670 |
-1.573 |
N2H4 |
Hydrazine |
1.890 |
3.460 |
-1.570 |
CHONH2 |
formamide |
2.510 |
4.080 |
-1.570 |
CHONH2 |
formamide |
2.510 |
4.080 |
-1.570 |
CH3SH |
Methanethiol |
3.640 |
5.186 |
-1.546 |
CH2CCH2 |
allene |
4.146 |
5.690 |
-1.544 |
Xe |
Xenon atom |
2.462 |
4.005 |
-1.543 |
C3H6 |
Cyclopropane |
4.100 |
5.640 |
-1.540 |
SiH4 |
Silane |
3.253 |
4.777 |
-1.525 |
CH3NO2 |
Methane, nitro- |
3.291 |
4.800 |
-1.509 |
SO3 |
Sulfur trioxide |
2.792 |
4.297 |
-1.506 |
CH3OCH3 |
Dimethyl ether |
3.663 |
5.160 |
-1.496 |
F2SO |
Thionyl Fluoride |
2.431 |
3.927 |
-1.496 |
PF5 |
Phosphorus pentafluoride |
2.158 |
3.650 |
-1.492 |
C2H4 |
Ethylene |
2.703 |
4.188 |
-1.485 |
SO2 |
Sulfur dioxide |
2.407 |
3.882 |
-1.475 |
GeF4 |
Germanium tetrafluoride |
2.578 |
4.050 |
-1.472 |
CH3CH2OH |
Ethanol |
3.646 |
5.112 |
-1.466 |
O3 |
Ozone |
1.645 |
3.079 |
-1.434 |
HCl |
Hydrogen chloride |
1.186 |
2.515 |
-1.329 |
NO2 |
Nitrogen dioxide |
1.615 |
2.910 |
-1.296 |
C2H4O |
Ethylene oxide |
3.141 |
4.431 |
-1.289 |
PH3 |
Phosphine |
2.956 |
4.237 |
-1.280 |
CHF3 |
Methane, trifluoro- |
1.529 |
2.801 |
-1.272 |
HCOOH |
Formic acid |
2.064 |
3.319 |
-1.255 |
N2O |
Nitrous oxide |
1.747 |
2.998 |
-1.251 |
C3H8 |
Propane |
4.675 |
5.921 |
-1.247 |
HCOOH |
Formic acid |
2.111 |
3.319 |
-1.208 |
CH3NH2 |
methyl amine |
2.546 |
3.754 |
-1.208 |
CH3CN |
Acetonitrile |
3.081 |
4.280 |
-1.199 |
NH3 |
Ammonia |
0.947 |
2.103 |
-1.155 |
NF3 |
Nitrogen trifluoride |
1.655 |
2.810 |
-1.155 |
CH2F2 |
Methane, difluoro- |
1.619 |
2.761 |
-1.141 |
BF3 |
Borane, trifluoro- |
1.324 |
2.420 |
-1.095 |
C2H6 |
Ethane |
3.137 |
4.226 |
-1.090 |
CH3OH |
Methyl alcohol |
2.131 |
3.210 |
-1.078 |
HCN |
Hydrogen cyanide |
1.517 |
2.593 |
-1.077 |
H2CO |
Formaldehyde |
1.695 |
2.770 |
-1.075 |
CH3CHO |
Acetaldehyde |
3.204 |
4.278 |
-1.074 |
B2H6 |
Diborane |
4.042 |
5.115 |
-1.073 |
C2H6 |
Ethane |
3.201 |
4.226 |
-1.025 |
CO2 |
Carbon dioxide |
1.529 |
2.507 |
-0.978 |
H2O |
Water |
0.612 |
1.501 |
-0.889 |
CH3F |
Methyl fluoride |
1.688 |
2.540 |
-0.852 |
GeH4 |
Germane |
3.925 |
4.770 |
-0.845 |
O2 |
Oxygen diatomic |
0.719 |
1.562 |
-0.843 |
NO |
Nitric oxide |
0.880 |
1.698 |
-0.818 |
O2 |
Oxygen diatomic |
0.798 |
1.562 |
-0.764 |
CH4 |
Methane |
1.711 |
2.448 |
-0.737 |
CO |
Carbon monoxide |
1.248 |
1.953 |
-0.705 |
N2 |
Nitrogen diatomic |
1.024 |
1.710 |
-0.686 |
F2 |
Fluorine diatomic |
0.484 |
1.160 |
-0.677 |
C10H8 |
Azulene |
14.939 |
15.520 |
-0.581 |
HF |
Hydrogen fluoride |
0.254 |
0.800 |
-0.546 |
K |
Potassium atom |
51.032 |
43.400 |
7.632 |
CaO |
Calcium monoxide |
13.004 |
2.841 |
10.164 |