species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.578 |
|
|
C60 |
Buckminsterfullerene |
74.431 |
79.000 |
-4.569 |
ClF3 |
Chlorine trifluoride |
3.077 |
7.483 |
-4.406 |
SiH3Cl |
chlorosilane |
4.818 |
9.113 |
-4.295 |
ClF3 |
Chlorine trifluoride |
3.628 |
7.483 |
-3.855 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.312 |
17.886 |
-2.574 |
CS2 |
Carbon disulfide |
6.200 |
8.749 |
-2.548 |
CH2Br2 |
dibromomethane |
6.168 |
8.680 |
-2.512 |
CSe2 |
Carbon diselenide |
8.758 |
11.269 |
-2.511 |
AsCl3 |
Arsenous trichloride |
8.895 |
11.370 |
-2.475 |
BCl3 |
Borane, trichloro- |
6.400 |
8.700 |
-2.300 |
CCl4 |
Carbon tetrachloride |
7.728 |
10.002 |
-2.274 |
Br2 |
Bromine diatomic |
4.233 |
6.431 |
-2.198 |
CH2Cl2 |
Methylene chloride |
4.494 |
6.659 |
-2.165 |
HCCCl |
Chloroacetylene |
3.955 |
6.070 |
-2.114 |
CHCl3 |
Chloroform |
6.087 |
8.129 |
-2.042 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.362 |
8.401 |
-2.038 |
Cl2 |
Chlorine diatomic |
2.610 |
4.610 |
-2.000 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.618 |
15.610 |
-1.992 |
P |
Phosphorus atom |
1.778 |
3.630 |
-1.852 |
CH3Br |
methyl bromide |
3.824 |
5.610 |
-1.786 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.216 |
8.000 |
-1.785 |
BrCN |
Cyanogen bromide |
4.056 |
5.824 |
-1.767 |
BeH2 |
beryllium dihydride |
2.597 |
4.340 |
-1.743 |
CF2Cl2 |
difluorodichloromethane |
4.638 |
6.370 |
-1.733 |
C10H8 |
naphthalene |
15.672 |
17.400 |
-1.728 |
HBr |
hydrogen bromide |
1.934 |
3.616 |
-1.682 |
C6H5CHO |
benzaldehyde |
11.122 |
12.800 |
-1.678 |
CF3Br |
Bromotrifluoromethane |
4.017 |
5.650 |
-1.633 |
C2H4S |
Thiirane |
5.290 |
6.910 |
-1.620 |
CH3SCH3 |
Dimethyl sulfide |
5.939 |
7.550 |
-1.611 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.891 |
6.499 |
-1.609 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.914 |
6.499 |
-1.586 |
H2Se |
Hydrogen selenide |
3.185 |
4.770 |
-1.585 |
C9H20 |
Nonane |
15.797 |
17.370 |
-1.573 |
N2O4 |
Dinitrogen tetroxide |
4.953 |
6.495 |
-1.542 |
C10H22 |
Decane |
17.572 |
19.100 |
-1.527 |
C2H5Br |
Ethyl bromide |
5.770 |
7.280 |
-1.510 |
C2H6O2S |
Dimethyl sulfone |
6.925 |
8.401 |
-1.476 |
As4 |
Arsenic tetramer |
15.825 |
17.293 |
-1.468 |
CH3CH2SH |
ethanethiol |
5.915 |
7.380 |
-1.465 |
OCS |
Carbonyl sulfide |
3.630 |
5.090 |
-1.460 |
CH2ClCH2OH |
2-Chloroethanol |
5.423 |
6.880 |
-1.457 |
Si2H6 |
disilane |
7.959 |
9.410 |
-1.450 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.284 |
13.729 |
-1.445 |
CF3Cl |
Methane, chlorotrifluoro- |
3.214 |
4.650 |
-1.437 |
H2S |
Hydrogen sulfide |
2.218 |
3.631 |
-1.412 |
CH3CH2SH |
ethanethiol |
6.018 |
7.380 |
-1.362 |
C4H5N |
Pyrrole |
6.586 |
7.940 |
-1.354 |
CH3Cl |
Methyl chloride |
3.064 |
4.416 |
-1.352 |
CH3CH2CH2CN |
Butanenitrile |
7.071 |
8.400 |
-1.329 |
C4H4O |
Furan |
5.930 |
7.230 |
-1.300 |
C6H12 |
hex-1-ene |
10.352 |
11.650 |
-1.298 |
CHCCH2CH3 |
1-Butyne |
6.113 |
7.410 |
-1.297 |
C6H6 |
Benzene |
8.709 |
9.959 |
-1.251 |
HCl |
Hydrogen chloride |
1.269 |
2.515 |
-1.246 |
CH3CCH |
propyne |
4.314 |
5.550 |
-1.236 |
C5H10O |
3-Pentanone |
8.708 |
9.930 |
-1.222 |
NH2CH2CH2CH3 |
1-Propanamine |
6.493 |
7.700 |
-1.206 |
CH2CHCHO |
Acrolein |
5.180 |
6.379 |
-1.199 |
C4H10O |
Methyl propyl ether |
7.662 |
8.860 |
-1.198 |
O3 |
Ozone |
1.894 |
3.079 |
-1.185 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.795 |
7.969 |
-1.175 |
AsH3 |
Arsine |
4.298 |
5.468 |
-1.170 |
C5H8O |
Cyclopentanone |
8.094 |
9.250 |
-1.156 |
C3H4N2 |
1H-Imidazole |
5.938 |
7.090 |
-1.152 |
CH2CO |
Ketene |
3.271 |
4.400 |
-1.129 |
CH3SH |
Methanethiol |
4.077 |
5.186 |
-1.109 |
CF3CHF2 |
pentafluoroethane |
3.528 |
4.623 |
-1.095 |
SiH4 |
Silane |
3.703 |
4.777 |
-1.075 |
C2H2 |
Acetylene |
2.425 |
3.487 |
-1.062 |
CH2CHCHO |
Acrolein |
5.335 |
6.379 |
-1.044 |
SF6 |
Sulfur Hexafluoride |
3.448 |
4.490 |
-1.042 |
N2H4 |
Hydrazine |
2.424 |
3.460 |
-1.037 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.036 |
8.049 |
-1.014 |
C4H2 |
Diacetylene |
5.814 |
6.811 |
-0.997 |
CH2CHCH2CH3 |
1-Butene |
6.840 |
7.830 |
-0.990 |
C4H8O2 |
Ethyl acetate |
7.633 |
8.620 |
-0.987 |
SO2 |
Sulfur dioxide |
2.895 |
3.882 |
-0.987 |
CH3OCH3 |
Dimethyl ether |
4.183 |
5.160 |
-0.977 |
HCOOC2H5 |
Ethyl formate |
5.913 |
6.880 |
-0.967 |
CH3NO2 |
Methane, nitro- |
3.840 |
4.800 |
-0.960 |
CH3CH2CHO |
Propanal |
5.395 |
6.350 |
-0.955 |
C2H4 |
Ethylene |
3.235 |
4.188 |
-0.953 |
SeF6 |
Selenium hexafluoride |
4.371 |
5.320 |
-0.949 |
C2N2 |
Cyanogen |
4.069 |
5.015 |
-0.945 |
NO2 |
Nitrogen dioxide |
1.973 |
2.910 |
-0.937 |
CH3CH2CH2CH3 |
Butane |
7.089 |
8.020 |
-0.931 |
CH3CH2OH |
Ethanol |
4.182 |
5.112 |
-0.930 |
CH2CHCH3 |
Propene |
5.061 |
5.990 |
-0.929 |
C3H6O3 |
1,3,5-Trioxane |
6.092 |
7.020 |
-0.927 |
C2H5CN |
ethyl cyanide |
5.326 |
6.240 |
-0.914 |
NF3 |
Nitrogen trifluoride |
1.911 |
2.810 |
-0.899 |
C3H6 |
Cyclopropane |
4.751 |
5.640 |
-0.889 |
SO3 |
Sulfur trioxide |
3.425 |
4.297 |
-0.872 |
C2H4O |
Ethylene oxide |
3.559 |
4.431 |
-0.872 |
PH3 |
Phosphine |
3.377 |
4.237 |
-0.860 |
CHF3 |
Methane, trifluoro- |
1.951 |
2.801 |
-0.850 |
N2O |
Nitrous oxide |
2.150 |
2.998 |
-0.848 |
GeF4 |
Germanium tetrafluoride |
3.211 |
4.050 |
-0.839 |
CH3COCH3 |
Acetone |
5.436 |
6.270 |
-0.834 |
CH2F2 |
Methane, difluoro- |
1.929 |
2.761 |
-0.832 |
C3H7OH |
1-Propanol |
5.850 |
6.670 |
-0.820 |
PF5 |
Phosphorus pentafluoride |
2.860 |
3.650 |
-0.790 |
HCOOH |
Formic acid |
2.535 |
3.319 |
-0.784 |
CH2CCH2 |
allene |
4.911 |
5.690 |
-0.779 |
C3F6 |
hexafluoropropene |
5.062 |
5.838 |
-0.777 |
CH3OH |
Methyl alcohol |
2.441 |
3.210 |
-0.769 |
NH3 |
Ammonia |
1.352 |
2.103 |
-0.751 |
H2CO |
Formaldehyde |
2.021 |
2.770 |
-0.749 |
HCOOH |
Formic acid |
2.585 |
3.319 |
-0.734 |
CH3NH2 |
methyl amine |
3.022 |
3.754 |
-0.732 |
HCN |
Hydrogen cyanide |
1.890 |
2.593 |
-0.704 |
H2O |
Water |
0.810 |
1.501 |
-0.691 |
CH3CN |
Acetonitrile |
3.620 |
4.280 |
-0.659 |
CO2 |
Carbon dioxide |
1.891 |
2.507 |
-0.616 |
CH3F |
Methyl fluoride |
1.930 |
2.540 |
-0.609 |
O2 |
Oxygen diatomic |
0.982 |
1.562 |
-0.580 |
NO |
Nitric oxide |
1.120 |
1.698 |
-0.578 |
B2H6 |
Diborane |
4.546 |
5.115 |
-0.570 |
C2H6 |
Ethane |
3.675 |
4.226 |
-0.551 |
C3H8 |
Propane |
5.386 |
5.921 |
-0.536 |
F2 |
Fluorine diatomic |
0.663 |
1.160 |
-0.497 |
CH3CHO |
Acetaldehyde |
3.793 |
4.278 |
-0.486 |
CH4 |
Methane |
1.967 |
2.448 |
-0.481 |
CO |
Carbon monoxide |
1.519 |
1.953 |
-0.434 |
HF |
Hydrogen fluoride |
0.373 |
0.800 |
-0.428 |
N2 |
Nitrogen diatomic |
1.291 |
1.710 |
-0.419 |
GeH4 |
Germane |
4.436 |
4.770 |
-0.334 |
Ne |
Neon atom |
0.083 |
0.381 |
-0.298 |
N2 |
Nitrogen diatomic |
1.561 |
1.710 |
-0.149 |
C10H8 |
Azulene |
17.115 |
15.520 |
1.595 |
CaO |
Calcium monoxide |
6.812 |
2.841 |
3.972 |
K |
Potassium atom |
58.406 |
43.400 |
15.006 |