species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.500 |
|
|
C60 |
Buckminsterfullerene |
73.072 |
79.000 |
-5.928 |
ClF3 |
Chlorine trifluoride |
2.950 |
7.483 |
-4.533 |
SiH3Cl |
chlorosilane |
4.977 |
9.113 |
-4.136 |
ClF3 |
Chlorine trifluoride |
3.448 |
7.483 |
-4.035 |
CSe2 |
Carbon diselenide |
7.975 |
11.269 |
-3.294 |
AsCl3 |
Arsenous trichloride |
8.436 |
11.370 |
-2.934 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.084 |
17.886 |
-2.802 |
CS2 |
Carbon disulfide |
6.004 |
8.749 |
-2.744 |
BCl3 |
Borane, trichloro- |
5.997 |
8.700 |
-2.702 |
CH2Br2 |
dibromomethane |
6.010 |
8.680 |
-2.670 |
CCl4 |
Carbon tetrachloride |
7.494 |
10.002 |
-2.508 |
As4 |
Arsenic tetramer |
14.914 |
17.293 |
-2.379 |
Br2 |
Bromine diatomic |
4.173 |
6.431 |
-2.259 |
CH2Cl2 |
Methylene chloride |
4.421 |
6.659 |
-2.238 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.167 |
8.401 |
-2.234 |
CHCl3 |
Chloroform |
5.921 |
8.129 |
-2.208 |
HCCCl |
Chloroacetylene |
3.915 |
6.070 |
-2.154 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.544 |
15.610 |
-2.065 |
Cl2 |
Chlorine diatomic |
2.662 |
4.610 |
-1.948 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.074 |
8.000 |
-1.927 |
BrCN |
Cyanogen bromide |
3.933 |
5.824 |
-1.891 |
H2Se |
Hydrogen selenide |
2.902 |
4.770 |
-1.868 |
CF2Cl2 |
difluorodichloromethane |
4.521 |
6.370 |
-1.850 |
CH3Br |
methyl bromide |
3.786 |
5.610 |
-1.824 |
C10H8 |
naphthalene |
15.584 |
17.400 |
-1.816 |
C6H5CHO |
benzaldehyde |
11.028 |
12.800 |
-1.772 |
BeH2 |
beryllium dihydride |
2.571 |
4.340 |
-1.769 |
CF3Br |
Bromotrifluoromethane |
3.895 |
5.650 |
-1.755 |
N2O4 |
Dinitrogen tetroxide |
4.745 |
6.495 |
-1.750 |
C2H4S |
Thiirane |
5.188 |
6.910 |
-1.722 |
HBr |
hydrogen bromide |
1.916 |
3.616 |
-1.700 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.808 |
6.499 |
-1.691 |
P |
Phosphorus atom |
1.943 |
3.630 |
-1.687 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.062 |
13.729 |
-1.667 |
CH3SCH3 |
Dimethyl sulfide |
5.887 |
7.550 |
-1.663 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.845 |
6.499 |
-1.655 |
C2H5Br |
Ethyl bromide |
5.651 |
7.280 |
-1.630 |
C9H20 |
Nonane |
15.772 |
17.370 |
-1.598 |
CH3CH2SH |
ethanethiol |
5.803 |
7.380 |
-1.576 |
C10H22 |
Decane |
17.548 |
19.100 |
-1.551 |
CH2ClCH2OH |
2-Chloroethanol |
5.344 |
6.880 |
-1.537 |
OCS |
Carbonyl sulfide |
3.554 |
5.090 |
-1.536 |
CH3CH2SH |
ethanethiol |
5.856 |
7.380 |
-1.523 |
CF3Cl |
Methane, chlorotrifluoro- |
3.130 |
4.650 |
-1.520 |
C2H6O2S |
Dimethyl sulfone |
6.882 |
8.401 |
-1.518 |
C4H5N |
Pyrrole |
6.497 |
7.940 |
-1.443 |
H2S |
Hydrogen sulfide |
2.232 |
3.631 |
-1.399 |
CH3CH2CH2CN |
Butanenitrile |
7.011 |
8.400 |
-1.389 |
C4H4O |
Furan |
5.852 |
7.230 |
-1.378 |
AsH3 |
Arsine |
4.123 |
5.468 |
-1.345 |
C6H12 |
hex-1-ene |
10.308 |
11.650 |
-1.342 |
CH3Cl |
Methyl chloride |
3.074 |
4.416 |
-1.342 |
CHCCH2CH3 |
1-Butyne |
6.087 |
7.410 |
-1.323 |
C6H6 |
Benzene |
8.652 |
9.959 |
-1.307 |
SeF6 |
Selenium hexafluoride |
4.023 |
5.320 |
-1.297 |
O3 |
Ozone |
1.794 |
3.079 |
-1.285 |
C5H10O |
3-Pentanone |
8.647 |
9.930 |
-1.283 |
NH2CH2CH2CH3 |
1-Propanamine |
6.430 |
7.700 |
-1.270 |
C3H4N2 |
1H-Imidazole |
5.824 |
7.090 |
-1.266 |
CH2CHCHO |
Acrolein |
5.130 |
6.379 |
-1.250 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.729 |
7.969 |
-1.240 |
C5H8O |
Cyclopentanone |
8.014 |
9.250 |
-1.236 |
CH3CCH |
propyne |
4.318 |
5.550 |
-1.232 |
HCl |
Hydrogen chloride |
1.289 |
2.515 |
-1.226 |
CH2CO |
Ketene |
3.189 |
4.400 |
-1.211 |
C4H10O |
Methyl propyl ether |
7.664 |
8.860 |
-1.196 |
CF3CHF2 |
pentafluoroethane |
3.439 |
4.623 |
-1.184 |
CH3SH |
Methanethiol |
4.038 |
5.186 |
-1.149 |
Si2H6 |
disilane |
8.293 |
9.410 |
-1.117 |
SO2 |
Sulfur dioxide |
2.771 |
3.882 |
-1.111 |
CH2CHCHO |
Acrolein |
5.271 |
6.379 |
-1.108 |
SF6 |
Sulfur Hexafluoride |
3.394 |
4.490 |
-1.096 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.961 |
8.049 |
-1.089 |
C2H2 |
Acetylene |
2.401 |
3.487 |
-1.086 |
N2H4 |
Hydrazine |
2.396 |
3.460 |
-1.064 |
C2N2 |
Cyanogen |
3.954 |
5.015 |
-1.061 |
CH3NO2 |
Methane, nitro- |
3.745 |
4.800 |
-1.055 |
C4H8O2 |
Ethyl acetate |
7.572 |
8.620 |
-1.048 |
CH2CHCH2CH3 |
1-Butene |
6.797 |
7.830 |
-1.034 |
NO2 |
Nitrogen dioxide |
1.879 |
2.910 |
-1.031 |
HCOOC2H5 |
Ethyl formate |
5.873 |
6.880 |
-1.007 |
CH3CH2CHO |
Propanal |
5.349 |
6.350 |
-1.001 |
C4H2 |
Diacetylene |
5.819 |
6.811 |
-0.992 |
SO3 |
Sulfur trioxide |
3.319 |
4.297 |
-0.979 |
C2H4 |
Ethylene |
3.209 |
4.188 |
-0.978 |
NF3 |
Nitrogen trifluoride |
1.840 |
2.810 |
-0.969 |
C2H5CN |
ethyl cyanide |
5.271 |
6.240 |
-0.969 |
CH2CHCH3 |
Propene |
5.032 |
5.990 |
-0.958 |
CH3CH2CH2CH3 |
Butane |
7.063 |
8.020 |
-0.957 |
C3H6O3 |
1,3,5-Trioxane |
6.064 |
7.020 |
-0.955 |
CH3OCH3 |
Dimethyl ether |
4.211 |
5.160 |
-0.948 |
C3H6 |
Cyclopropane |
4.694 |
5.640 |
-0.946 |
CH3CH2OH |
Ethanol |
4.174 |
5.112 |
-0.938 |
N2O |
Nitrous oxide |
2.062 |
2.998 |
-0.936 |
GeF4 |
Germanium tetrafluoride |
3.124 |
4.050 |
-0.926 |
C3F6 |
hexafluoropropene |
4.915 |
5.838 |
-0.923 |
CH3COCH3 |
Acetone |
5.359 |
6.270 |
-0.911 |
C2H4O |
Ethylene oxide |
3.536 |
4.431 |
-0.895 |
CHF3 |
Methane, trifluoro- |
1.910 |
2.801 |
-0.890 |
C3H7OH |
1-Propanol |
5.835 |
6.670 |
-0.835 |
CH2F2 |
Methane, difluoro- |
1.926 |
2.761 |
-0.835 |
HCOOH |
Formic acid |
2.486 |
3.319 |
-0.833 |
CH2CCH2 |
allene |
4.857 |
5.690 |
-0.833 |
SiH4 |
Silane |
3.970 |
4.777 |
-0.808 |
HCOOH |
Formic acid |
2.533 |
3.319 |
-0.786 |
PH3 |
Phosphine |
3.462 |
4.237 |
-0.774 |
H2CO |
Formaldehyde |
2.015 |
2.770 |
-0.755 |
NH3 |
Ammonia |
1.350 |
2.103 |
-0.753 |
CH3OH |
Methyl alcohol |
2.458 |
3.210 |
-0.751 |
HCN |
Hydrogen cyanide |
1.852 |
2.593 |
-0.742 |
CH3NH2 |
methyl amine |
3.021 |
3.754 |
-0.733 |
PF5 |
Phosphorus pentafluoride |
2.934 |
3.650 |
-0.716 |
CH3CN |
Acetonitrile |
3.578 |
4.280 |
-0.702 |
H2O |
Water |
0.813 |
1.501 |
-0.689 |
CO2 |
Carbon dioxide |
1.833 |
2.507 |
-0.674 |
O2 |
Oxygen diatomic |
0.925 |
1.562 |
-0.637 |
NO |
Nitric oxide |
1.063 |
1.698 |
-0.635 |
CH3F |
Methyl fluoride |
1.953 |
2.540 |
-0.587 |
C3H8 |
Propane |
5.365 |
5.921 |
-0.557 |
C2H6 |
Ethane |
3.671 |
4.226 |
-0.555 |
B2H6 |
Diborane |
4.568 |
5.115 |
-0.547 |
F2 |
Fluorine diatomic |
0.626 |
1.160 |
-0.535 |
CH3CHO |
Acetaldehyde |
3.745 |
4.278 |
-0.534 |
CO |
Carbon monoxide |
1.449 |
1.953 |
-0.504 |
N2 |
Nitrogen diatomic |
1.231 |
1.710 |
-0.479 |
CH4 |
Methane |
1.985 |
2.448 |
-0.463 |
H2 |
Hydrogen diatomic |
0.349 |
0.787 |
-0.438 |
HF |
Hydrogen fluoride |
0.382 |
0.800 |
-0.418 |
GeH4 |
Germane |
4.383 |
4.770 |
-0.387 |
Ne |
Neon atom |
0.073 |
0.381 |
-0.308 |
N2 |
Nitrogen diatomic |
1.484 |
1.710 |
-0.226 |
H2+ |
Hydrogen cation |
0.341 |
0.469 |
-0.129 |
C10H8 |
Azulene |
17.004 |
15.520 |
1.484 |
CaO |
Calcium monoxide |
7.235 |
2.841 |
4.395 |