species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.159 |
|
|
C60 |
Buckminsterfullerene |
69.469 |
79.000 |
-9.531 |
SiH3Cl |
chlorosilane |
4.507 |
9.113 |
-4.606 |
ClF3 |
Chlorine trifluoride |
3.073 |
7.483 |
-4.410 |
ClF3 |
Chlorine trifluoride |
3.584 |
7.483 |
-3.899 |
CSe2 |
Carbon diselenide |
8.293 |
11.269 |
-2.977 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.673 |
15.610 |
-2.937 |
BCl3 |
Borane, trichloro- |
5.969 |
8.700 |
-2.731 |
AsCl3 |
Arsenous trichloride |
8.682 |
11.370 |
-2.688 |
C10H8 |
naphthalene |
14.754 |
17.400 |
-2.646 |
C10H22 |
Decane |
16.513 |
19.100 |
-2.586 |
CCl4 |
Carbon tetrachloride |
7.472 |
10.002 |
-2.531 |
CS2 |
Carbon disulfide |
6.224 |
8.749 |
-2.525 |
C9H20 |
Nonane |
14.848 |
17.370 |
-2.523 |
K |
Potassium atom |
41.024 |
43.400 |
-2.376 |
HCCCl |
Chloroacetylene |
3.726 |
6.070 |
-2.343 |
As4 |
Arsenic tetramer |
14.965 |
17.293 |
-2.328 |
C6H5CHO |
benzaldehyde |
10.498 |
12.800 |
-2.302 |
CH2Br2 |
dibromomethane |
6.417 |
8.680 |
-2.263 |
CH2Cl2 |
Methylene chloride |
4.402 |
6.659 |
-2.257 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.170 |
8.401 |
-2.231 |
CHCl3 |
Chloroform |
5.912 |
8.129 |
-2.217 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.612 |
13.729 |
-2.117 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.970 |
8.000 |
-2.030 |
Si2H6 |
disilane |
7.385 |
9.410 |
-2.025 |
C6H12 |
hex-1-ene |
9.682 |
11.650 |
-1.968 |
Cl2 |
Chlorine diatomic |
2.730 |
4.610 |
-1.880 |
C2H6O2S |
Dimethyl sulfone |
6.545 |
8.401 |
-1.856 |
CH3SCH3 |
Dimethyl sulfide |
5.703 |
7.550 |
-1.847 |
P |
Phosphorus atom |
1.793 |
3.630 |
-1.837 |
C4H5N |
Pyrrole |
6.106 |
7.940 |
-1.833 |
C6H6 |
Benzene |
8.151 |
9.959 |
-1.809 |
C2H4S |
Thiirane |
5.121 |
6.910 |
-1.789 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.734 |
6.499 |
-1.766 |
CH3CH2SH |
ethanethiol |
5.615 |
7.380 |
-1.765 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.764 |
6.499 |
-1.735 |
CH3CH2SH |
ethanethiol |
5.651 |
7.380 |
-1.729 |
CF2Cl2 |
difluorodichloromethane |
4.644 |
6.370 |
-1.727 |
C5H10O |
3-Pentanone |
8.206 |
9.930 |
-1.724 |
H2Se |
Hydrogen selenide |
3.046 |
4.770 |
-1.724 |
CHCCH2CH3 |
1-Butyne |
5.690 |
7.410 |
-1.720 |
CH3CH2CH2CN |
Butanenitrile |
6.684 |
8.400 |
-1.716 |
BrCN |
Cyanogen bromide |
4.111 |
5.824 |
-1.713 |
Br2 |
Bromine diatomic |
4.735 |
6.431 |
-1.696 |
C4H4O |
Furan |
5.536 |
7.230 |
-1.694 |
N2O4 |
Dinitrogen tetroxide |
4.811 |
6.495 |
-1.684 |
CH2ClCH2OH |
2-Chloroethanol |
5.204 |
6.880 |
-1.676 |
NH2CH2CH2CH3 |
1-Propanamine |
6.067 |
7.700 |
-1.632 |
CH3Br |
methyl bromide |
3.978 |
5.610 |
-1.632 |
C5H8O |
Cyclopentanone |
7.623 |
9.250 |
-1.626 |
C4H10O |
Methyl propyl ether |
7.246 |
8.860 |
-1.614 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.372 |
7.969 |
-1.597 |
C2H5Br |
Ethyl bromide |
5.701 |
7.280 |
-1.579 |
C3H4N2 |
1H-Imidazole |
5.533 |
7.090 |
-1.557 |
AsH3 |
Arsine |
3.913 |
5.468 |
-1.555 |
CH3CCH |
propyne |
4.025 |
5.550 |
-1.525 |
CH2CHCHO |
Acrolein |
4.871 |
6.379 |
-1.508 |
C4H2 |
Diacetylene |
5.313 |
6.811 |
-1.497 |
CH2CHCH2CH3 |
1-Butene |
6.377 |
7.830 |
-1.453 |
CF3Br |
Bromotrifluoromethane |
4.217 |
5.650 |
-1.434 |
H2S |
Hydrogen sulfide |
2.201 |
3.631 |
-1.430 |
OCS |
Carbonyl sulfide |
3.670 |
5.090 |
-1.420 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.632 |
8.049 |
-1.417 |
HBr |
hydrogen bromide |
2.206 |
3.616 |
-1.409 |
SiH4 |
Silane |
3.378 |
4.777 |
-1.399 |
CH3Cl |
Methyl chloride |
3.021 |
4.416 |
-1.395 |
C4H8O2 |
Ethyl acetate |
7.235 |
8.620 |
-1.385 |
CF3Cl |
Methane, chlorotrifluoro- |
3.268 |
4.650 |
-1.382 |
CH3CH2CH2CH3 |
Butane |
6.643 |
8.020 |
-1.376 |
CH2CHCHO |
Acrolein |
5.016 |
6.379 |
-1.364 |
CH2CO |
Ketene |
3.056 |
4.400 |
-1.344 |
C2H2 |
Acetylene |
2.181 |
3.487 |
-1.306 |
CH2CHCH3 |
Propene |
4.723 |
5.990 |
-1.266 |
CH3CH2CHO |
Propanal |
5.094 |
6.350 |
-1.256 |
HCl |
Hydrogen chloride |
1.280 |
2.515 |
-1.235 |
CH3SH |
Methanethiol |
3.952 |
5.186 |
-1.234 |
HCOOC2H5 |
Ethyl formate |
5.650 |
6.880 |
-1.230 |
C2H5CN |
ethyl cyanide |
5.043 |
6.240 |
-1.197 |
C3H6 |
Cyclopropane |
4.447 |
5.640 |
-1.193 |
C2H4 |
Ethylene |
2.997 |
4.188 |
-1.191 |
CH3COCH3 |
Acetone |
5.084 |
6.270 |
-1.186 |
SeF6 |
Selenium hexafluoride |
4.152 |
5.320 |
-1.168 |
N2H4 |
Hydrazine |
2.301 |
3.460 |
-1.159 |
C2N2 |
Cyanogen |
3.859 |
5.015 |
-1.155 |
CH3OCH3 |
Dimethyl ether |
4.009 |
5.160 |
-1.151 |
PH3 |
Phosphine |
3.091 |
4.237 |
-1.145 |
C3H6O3 |
1,3,5-Trioxane |
5.878 |
7.020 |
-1.141 |
CH3CH2OH |
Ethanol |
3.975 |
5.112 |
-1.137 |
C3H7OH |
1-Propanol |
5.533 |
6.670 |
-1.136 |
O3 |
Ozone |
1.945 |
3.079 |
-1.134 |
CH2CCH2 |
allene |
4.572 |
5.690 |
-1.118 |
CF3CHF2 |
pentafluoroethane |
3.537 |
4.623 |
-1.086 |
CH3NO2 |
Methane, nitro- |
3.727 |
4.800 |
-1.073 |
SO2 |
Sulfur dioxide |
2.872 |
3.882 |
-1.011 |
C2H4O |
Ethylene oxide |
3.425 |
4.431 |
-1.006 |
B2H6 |
Diborane |
4.163 |
5.115 |
-0.952 |
SO3 |
Sulfur trioxide |
3.360 |
4.297 |
-0.937 |
NO2 |
Nitrogen dioxide |
1.982 |
2.910 |
-0.928 |
SF6 |
Sulfur Hexafluoride |
3.576 |
4.490 |
-0.914 |
HCOOH |
Formic acid |
2.437 |
3.319 |
-0.882 |
C3H8 |
Propane |
5.046 |
5.921 |
-0.876 |
CH3NH2 |
methyl amine |
2.881 |
3.754 |
-0.873 |
N2O |
Nitrous oxide |
2.126 |
2.998 |
-0.872 |
C3F6 |
hexafluoropropene |
4.988 |
5.838 |
-0.850 |
CH3CN |
Acetonitrile |
3.438 |
4.280 |
-0.842 |
HCN |
Hydrogen cyanide |
1.755 |
2.593 |
-0.838 |
CH3OH |
Methyl alcohol |
2.373 |
3.210 |
-0.837 |
HCOOH |
Formic acid |
2.485 |
3.319 |
-0.834 |
NH3 |
Ammonia |
1.270 |
2.103 |
-0.832 |
GeF4 |
Germanium tetrafluoride |
3.221 |
4.050 |
-0.829 |
NF3 |
Nitrogen trifluoride |
1.992 |
2.810 |
-0.817 |
H2CO |
Formaldehyde |
1.964 |
2.770 |
-0.805 |
CHF3 |
Methane, trifluoro- |
1.998 |
2.801 |
-0.803 |
CH2F2 |
Methane, difluoro- |
1.973 |
2.761 |
-0.787 |
C2H6 |
Ethane |
3.464 |
4.226 |
-0.762 |
BF3 |
Borane, trifluoro- |
1.688 |
2.420 |
-0.732 |
CH3CHO |
Acetaldehyde |
3.566 |
4.278 |
-0.712 |
H2O |
Water |
0.793 |
1.501 |
-0.708 |
PF5 |
Phosphorus pentafluoride |
2.972 |
3.650 |
-0.677 |
CO2 |
Carbon dioxide |
1.850 |
2.507 |
-0.657 |
CH3F |
Methyl fluoride |
1.936 |
2.540 |
-0.604 |
GeH4 |
Germane |
4.189 |
4.770 |
-0.581 |
NO |
Nitric oxide |
1.126 |
1.698 |
-0.573 |
CH4 |
Methane |
1.879 |
2.448 |
-0.569 |
CO |
Carbon monoxide |
1.411 |
1.953 |
-0.542 |
O2 |
Oxygen diatomic |
1.031 |
1.562 |
-0.531 |
N2 |
Nitrogen diatomic |
1.265 |
1.710 |
-0.445 |
H2 |
Hydrogen diatomic |
0.372 |
0.787 |
-0.416 |
F2 |
Fluorine diatomic |
0.781 |
1.160 |
-0.379 |
HF |
Hydrogen fluoride |
0.429 |
0.800 |
-0.371 |
Ne |
Neon atom |
0.182 |
0.381 |
-0.199 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.155 |
N2 |
Nitrogen diatomic |
1.952 |
1.710 |
0.242 |
C10H8 |
Azulene |
16.174 |
15.520 |
0.654 |
CaO |
Calcium monoxide |
12.045 |
2.841 |
9.204 |