species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.259 |
|
|
C60 |
Buckminsterfullerene |
70.410 |
79.000 |
-8.590 |
SiH3Cl |
chlorosilane |
4.486 |
9.113 |
-4.627 |
ClF3 |
Chlorine trifluoride |
3.100 |
7.483 |
-4.383 |
ClF3 |
Chlorine trifluoride |
3.612 |
7.483 |
-3.872 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.238 |
17.886 |
-3.648 |
CSe2 |
Carbon diselenide |
8.338 |
11.269 |
-2.932 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.830 |
15.610 |
-2.780 |
AsCl3 |
Arsenous trichloride |
8.623 |
11.370 |
-2.747 |
BCl3 |
Borane, trichloro- |
6.018 |
8.700 |
-2.682 |
CS2 |
Carbon disulfide |
6.215 |
8.749 |
-2.534 |
C10H8 |
naphthalene |
14.885 |
17.400 |
-2.515 |
CCl4 |
Carbon tetrachloride |
7.512 |
10.002 |
-2.490 |
As4 |
Arsenic tetramer |
14.831 |
17.293 |
-2.462 |
C10H22 |
Decane |
16.713 |
19.100 |
-2.387 |
C9H20 |
Nonane |
15.020 |
17.370 |
-2.350 |
HCCCl |
Chloroacetylene |
3.750 |
6.070 |
-2.319 |
CH2Cl2 |
Methylene chloride |
4.409 |
6.659 |
-2.251 |
CH2Br2 |
dibromomethane |
6.447 |
8.680 |
-2.233 |
CHCl3 |
Chloroform |
5.934 |
8.129 |
-2.195 |
C6H5CHO |
benzaldehyde |
10.614 |
12.800 |
-2.186 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.220 |
8.401 |
-2.180 |
Si2H6 |
disilane |
7.357 |
9.410 |
-2.052 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.705 |
13.729 |
-2.024 |
BeH2 |
beryllium dihydride |
2.317 |
4.340 |
-2.023 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.981 |
8.000 |
-2.019 |
Cl2 |
Chlorine diatomic |
2.692 |
4.610 |
-1.918 |
C6H12 |
hex-1-ene |
9.788 |
11.650 |
-1.862 |
CH3SCH3 |
Dimethyl sulfide |
5.730 |
7.550 |
-1.820 |
C4H5N |
Pyrrole |
6.153 |
7.940 |
-1.787 |
C2H4S |
Thiirane |
5.124 |
6.910 |
-1.786 |
C2H6O2S |
Dimethyl sulfone |
6.624 |
8.401 |
-1.777 |
C6H6 |
Benzene |
8.207 |
9.959 |
-1.753 |
P |
Phosphorus atom |
1.882 |
3.630 |
-1.748 |
CH3CH2SH |
ethanethiol |
5.644 |
7.380 |
-1.736 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.768 |
6.499 |
-1.732 |
Br2 |
Bromine diatomic |
4.714 |
6.431 |
-1.717 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.792 |
6.499 |
-1.708 |
H2Se |
Hydrogen selenide |
3.066 |
4.770 |
-1.704 |
CH3CH2SH |
ethanethiol |
5.681 |
7.380 |
-1.698 |
CF2Cl2 |
difluorodichloromethane |
4.684 |
6.370 |
-1.686 |
CHCCH2CH3 |
1-Butyne |
5.747 |
7.410 |
-1.663 |
BrCN |
Cyanogen bromide |
4.172 |
5.824 |
-1.652 |
C4H4O |
Furan |
5.585 |
7.230 |
-1.645 |
CH2ClCH2OH |
2-Chloroethanol |
5.240 |
6.880 |
-1.640 |
CH3CH2CH2CN |
Butanenitrile |
6.770 |
8.400 |
-1.630 |
C5H10O |
3-Pentanone |
8.310 |
9.930 |
-1.620 |
CH3Br |
methyl bromide |
3.993 |
5.610 |
-1.617 |
N2O4 |
Dinitrogen tetroxide |
4.936 |
6.495 |
-1.559 |
NH2CH2CH2CH3 |
1-Propanamine |
6.141 |
7.700 |
-1.558 |
C2H5Br |
Ethyl bromide |
5.730 |
7.280 |
-1.550 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.423 |
7.969 |
-1.546 |
C5H8O |
Cyclopentanone |
7.716 |
9.250 |
-1.533 |
C4H10O |
Methyl propyl ether |
7.328 |
8.860 |
-1.532 |
AsH3 |
Arsine |
3.938 |
5.468 |
-1.530 |
C3H4N2 |
1H-Imidazole |
5.590 |
7.090 |
-1.500 |
CH3CCH |
propyne |
4.060 |
5.550 |
-1.490 |
CH2CHCHO |
Acrolein |
4.921 |
6.379 |
-1.458 |
H2S |
Hydrogen sulfide |
2.201 |
3.631 |
-1.429 |
C4H2 |
Diacetylene |
5.383 |
6.811 |
-1.427 |
SiH4 |
Silane |
3.362 |
4.777 |
-1.415 |
OCS |
Carbonyl sulfide |
3.681 |
5.090 |
-1.409 |
HBr |
hydrogen bromide |
2.216 |
3.616 |
-1.400 |
CH2CHCH2CH3 |
1-Butene |
6.435 |
7.830 |
-1.395 |
CH3Cl |
Methyl chloride |
3.025 |
4.416 |
-1.391 |
CF3Br |
Bromotrifluoromethane |
4.278 |
5.650 |
-1.373 |
CF3Cl |
Methane, chlorotrifluoro- |
3.310 |
4.650 |
-1.340 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.717 |
8.049 |
-1.333 |
CH2CO |
Ketene |
3.080 |
4.400 |
-1.320 |
CH2CHCHO |
Acrolein |
5.069 |
6.379 |
-1.310 |
CH3CH2CH2CH3 |
Butane |
6.712 |
8.020 |
-1.308 |
C2H2 |
Acetylene |
2.194 |
3.487 |
-1.293 |
C4H8O2 |
Ethyl acetate |
7.333 |
8.620 |
-1.287 |
HCl |
Hydrogen chloride |
1.274 |
2.515 |
-1.241 |
CH2CHCH3 |
Propene |
4.761 |
5.990 |
-1.229 |
CH3SH |
Methanethiol |
3.966 |
5.186 |
-1.220 |
CH3CH2CHO |
Propanal |
5.151 |
6.350 |
-1.199 |
C2H4 |
Ethylene |
3.014 |
4.188 |
-1.174 |
HCOOC2H5 |
Ethyl formate |
5.717 |
6.880 |
-1.164 |
C3H6 |
Cyclopropane |
4.485 |
5.640 |
-1.155 |
PH3 |
Phosphine |
3.095 |
4.237 |
-1.142 |
C2H5CN |
ethyl cyanide |
5.106 |
6.240 |
-1.134 |
N2H4 |
Hydrazine |
2.339 |
3.460 |
-1.122 |
CH3COCH3 |
Acetone |
5.150 |
6.270 |
-1.120 |
O3 |
Ozone |
1.963 |
3.079 |
-1.116 |
SeF6 |
Selenium hexafluoride |
4.204 |
5.320 |
-1.116 |
CH3OCH3 |
Dimethyl ether |
4.050 |
5.160 |
-1.109 |
CH2CCH2 |
allene |
4.590 |
5.690 |
-1.100 |
CH3CH2OH |
Ethanol |
4.021 |
5.112 |
-1.091 |
C2N2 |
Cyanogen |
3.933 |
5.015 |
-1.081 |
C3H6O3 |
1,3,5-Trioxane |
5.944 |
7.020 |
-1.076 |
C3H7OH |
1-Propanol |
5.596 |
6.670 |
-1.074 |
CH3NO2 |
Methane, nitro- |
3.769 |
4.800 |
-1.030 |
CF3CHF2 |
pentafluoroethane |
3.607 |
4.623 |
-1.016 |
SO2 |
Sulfur dioxide |
2.903 |
3.882 |
-0.980 |
C2H4O |
Ethylene oxide |
3.457 |
4.431 |
-0.973 |
B2H6 |
Diborane |
4.207 |
5.115 |
-0.909 |
NO2 |
Nitrogen dioxide |
2.002 |
2.910 |
-0.908 |
SO3 |
Sulfur trioxide |
3.419 |
4.297 |
-0.878 |
SF6 |
Sulfur Hexafluoride |
3.627 |
4.490 |
-0.863 |
HCOOH |
Formic acid |
2.468 |
3.319 |
-0.851 |
N2O |
Nitrous oxide |
2.151 |
2.998 |
-0.847 |
CH3NH2 |
methyl amine |
2.916 |
3.754 |
-0.838 |
C3H8 |
Propane |
5.097 |
5.921 |
-0.824 |
HCN |
Hydrogen cyanide |
1.776 |
2.593 |
-0.817 |
NH3 |
Ammonia |
1.288 |
2.103 |
-0.815 |
CH3OH |
Methyl alcohol |
2.401 |
3.210 |
-0.808 |
CH3CN |
Acetonitrile |
3.480 |
4.280 |
-0.799 |
HCOOH |
Formic acid |
2.523 |
3.319 |
-0.796 |
H2CO |
Formaldehyde |
1.985 |
2.770 |
-0.785 |
CHF3 |
Methane, trifluoro- |
2.029 |
2.801 |
-0.771 |
NF3 |
Nitrogen trifluoride |
2.039 |
2.810 |
-0.771 |
CH2F2 |
Methane, difluoro- |
1.997 |
2.761 |
-0.763 |
GeF4 |
Germanium tetrafluoride |
3.292 |
4.050 |
-0.758 |
C3F6 |
hexafluoropropene |
5.095 |
5.838 |
-0.743 |
C2H6 |
Ethane |
3.500 |
4.226 |
-0.726 |
H2O |
Water |
0.802 |
1.501 |
-0.699 |
CH3CHO |
Acetaldehyde |
3.608 |
4.278 |
-0.671 |
CO2 |
Carbon dioxide |
1.876 |
2.507 |
-0.631 |
PF5 |
Phosphorus pentafluoride |
3.034 |
3.650 |
-0.615 |
CH3F |
Methyl fluoride |
1.957 |
2.540 |
-0.583 |
GeH4 |
Germane |
4.187 |
4.770 |
-0.583 |
NO |
Nitric oxide |
1.140 |
1.698 |
-0.558 |
CH4 |
Methane |
1.899 |
2.448 |
-0.549 |
CO |
Carbon monoxide |
1.427 |
1.953 |
-0.526 |
O2 |
Oxygen diatomic |
1.045 |
1.562 |
-0.516 |
N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
H2 |
Hydrogen diatomic |
0.384 |
0.787 |
-0.404 |
F2 |
Fluorine diatomic |
0.787 |
1.160 |
-0.373 |
HF |
Hydrogen fluoride |
0.433 |
0.800 |
-0.367 |
Ne |
Neon atom |
0.184 |
0.381 |
-0.197 |
H2+ |
Hydrogen cation |
0.319 |
0.469 |
-0.151 |
N2 |
Nitrogen diatomic |
1.611 |
1.710 |
-0.099 |
C10H8 |
Azulene |
16.273 |
15.520 |
0.753 |
CaO |
Calcium monoxide |
12.740 |
2.841 |
9.899 |
K |
Potassium atom |
57.692 |
43.400 |
14.292 |