species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.380 |
|
|
C60 |
Buckminsterfullerene |
71.303 |
79.000 |
-7.697 |
ClF3 |
Chlorine trifluoride |
3.326 |
7.483 |
-4.157 |
SiH3Cl |
chlorosilane |
5.117 |
9.113 |
-3.996 |
C16H10 |
Pyrene |
25.900 |
29.720 |
-3.820 |
ClF3 |
Chlorine trifluoride |
3.853 |
7.483 |
-3.631 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.881 |
15.610 |
-2.729 |
CH2CHCHCH2 |
1,3-Butadiene |
6.395 |
8.881 |
-2.485 |
C10H22 |
Decane |
16.740 |
19.100 |
-2.360 |
C24H12 |
Coronene |
40.163 |
42.499 |
-2.337 |
C9H20 |
Nonane |
15.053 |
17.370 |
-2.317 |
C10H8 |
naphthalene |
15.165 |
17.400 |
-2.234 |
C6H15N |
triethylamine |
11.176 |
13.380 |
-2.203 |
As4 |
Arsenic tetramer |
15.228 |
17.293 |
-2.065 |
PBr3 |
Phosphorus tribromide |
12.408 |
14.380 |
-1.972 |
C6H5CHO |
benzaldehyde |
10.842 |
12.800 |
-1.958 |
AsCl3 |
Arsenous trichloride |
9.422 |
11.370 |
-1.949 |
BCl3 |
Borane, trichloro- |
6.756 |
8.700 |
-1.944 |
CS2 |
Carbon disulfide |
6.806 |
8.749 |
-1.943 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.954 |
17.886 |
-1.932 |
CSe2 |
Carbon diselenide |
9.374 |
11.269 |
-1.896 |
HCCCl |
Chloroacetylene |
4.255 |
6.070 |
-1.814 |
BeH2 |
beryllium dihydride |
2.568 |
4.340 |
-1.772 |
Cl2CS |
Thiophosgene |
7.808 |
9.573 |
-1.765 |
C6H12 |
hex-1-ene |
9.898 |
11.650 |
-1.752 |
C2H6O2S |
Dimethyl sulfone |
6.655 |
8.401 |
-1.745 |
CH2Cl2 |
Methylene chloride |
5.037 |
6.659 |
-1.622 |
C3H7OC3H7 |
di-n-propyl ether |
10.623 |
12.219 |
-1.596 |
C4H5N |
Pyrrole |
6.368 |
7.940 |
-1.572 |
CH3SCH3 |
Dimethyl sulfide |
5.999 |
7.550 |
-1.551 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.873 |
8.401 |
-1.528 |
C5H10O |
3-Pentanone |
8.404 |
9.930 |
-1.526 |
CCl4 |
Carbon tetrachloride |
8.487 |
10.002 |
-1.515 |
CH3CH2CH2CN |
Butanenitrile |
6.891 |
8.400 |
-1.509 |
C2H4S |
Thiirane |
5.407 |
6.910 |
-1.503 |
NH2CH2CH2CH3 |
1-Propanamine |
6.197 |
7.700 |
-1.503 |
C6H6 |
Benzene |
8.460 |
9.959 |
-1.499 |
C3H7OC3H7 |
di-n-propyl ether |
10.727 |
12.219 |
-1.493 |
CHCCH2CH3 |
1-Butyne |
5.932 |
7.410 |
-1.477 |
Si2H6 |
disilane |
7.944 |
9.410 |
-1.466 |
C5H8O |
Cyclopentanone |
7.790 |
9.250 |
-1.459 |
C4H10O |
Methyl propyl ether |
7.407 |
8.860 |
-1.453 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.524 |
7.969 |
-1.446 |
CH3CH2SH |
ethanethiol |
5.936 |
7.380 |
-1.444 |
C4H4O |
Furan |
5.790 |
7.230 |
-1.440 |
CH3CH2SH |
ethanethiol |
5.962 |
7.380 |
-1.418 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.585 |
8.000 |
-1.415 |
CHCl3 |
Chloroform |
6.751 |
8.129 |
-1.378 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.150 |
6.499 |
-1.350 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.180 |
6.499 |
-1.319 |
C3H4N2 |
1H-Imidazole |
5.771 |
7.090 |
-1.319 |
CH2Br2 |
dibromomethane |
7.368 |
8.680 |
-1.312 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.436 |
13.729 |
-1.293 |
CH2CHCHO |
Acrolein |
5.095 |
6.379 |
-1.284 |
CH3CCH |
propyne |
4.271 |
5.550 |
-1.279 |
CH2CHCH2CH3 |
1-Butene |
6.558 |
7.830 |
-1.273 |
CH3CH2CH2CH3 |
Butane |
6.753 |
8.020 |
-1.266 |
CH2ClCH2OH |
2-Chloroethanol |
5.615 |
6.880 |
-1.266 |
C4H10O |
1-Butanol |
7.315 |
8.570 |
-1.255 |
CH3CH2COOH |
Propanoic Acid |
5.716 |
6.960 |
-1.244 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.831 |
8.049 |
-1.218 |
Cl2 |
Chlorine diatomic |
3.402 |
4.610 |
-1.208 |
P |
Phosphorus atom |
2.455 |
3.630 |
-1.175 |
C3H7ONO |
Propyl nitrite |
7.330 |
8.500 |
-1.170 |
C4H8O2 |
Ethyl acetate |
7.454 |
8.620 |
-1.166 |
CH2CHCHO |
Acrolein |
5.242 |
6.379 |
-1.137 |
CH2CO |
Ketene |
3.283 |
4.400 |
-1.117 |
BrCN |
Cyanogen bromide |
4.709 |
5.824 |
-1.115 |
CH3CH2CHO |
Propanal |
5.252 |
6.350 |
-1.098 |
C4H2 |
Diacetylene |
5.716 |
6.811 |
-1.094 |
CH2CHCH3 |
Propene |
4.896 |
5.990 |
-1.094 |
C3H6 |
Cyclopropane |
4.556 |
5.640 |
-1.084 |
BBr3 |
Boron tribromide |
10.271 |
11.351 |
-1.080 |
C2H2 |
Acetylene |
2.428 |
3.487 |
-1.059 |
C2H5Br |
Ethyl bromide |
6.236 |
7.280 |
-1.044 |
H2S |
Hydrogen sulfide |
2.595 |
3.631 |
-1.035 |
CH3Br |
methyl bromide |
4.578 |
5.610 |
-1.032 |
HCOOC2H5 |
Ethyl formate |
5.849 |
6.880 |
-1.032 |
CH3COCH3 |
Acetone |
5.244 |
6.270 |
-1.026 |
CF2Cl2 |
difluorodichloromethane |
5.349 |
6.370 |
-1.021 |
C2H4 |
Ethylene |
3.170 |
4.188 |
-1.017 |
OCS |
Carbonyl sulfide |
4.075 |
5.090 |
-1.016 |
CH3OCH3 |
Dimethyl ether |
4.145 |
5.160 |
-1.015 |
N2H4 |
Hydrazine |
2.446 |
3.460 |
-1.014 |
CH3Cl |
Methyl chloride |
3.406 |
4.416 |
-1.010 |
C2H5CN |
ethyl cyanide |
5.235 |
6.240 |
-1.005 |
CH3CH2OH |
Ethanol |
4.111 |
5.112 |
-1.002 |
SiH4 |
Silane |
3.786 |
4.777 |
-0.991 |
C3H7OH |
1-Propanol |
5.684 |
6.670 |
-0.985 |
H2Se |
Hydrogen selenide |
3.785 |
4.770 |
-0.985 |
SeF6 |
Selenium hexafluoride |
4.338 |
5.320 |
-0.981 |
O3 |
Ozone |
2.123 |
3.079 |
-0.957 |
AsH3 |
Arsine |
4.542 |
5.468 |
-0.926 |
C3H6O3 |
1,3,5-Trioxane |
6.109 |
7.020 |
-0.911 |
CHONH2 |
formamide |
3.172 |
4.080 |
-0.908 |
CHONH2 |
formamide |
3.172 |
4.080 |
-0.908 |
C2N2 |
Cyanogen |
4.108 |
5.015 |
-0.907 |
CH3SH |
Methanethiol |
4.286 |
5.186 |
-0.901 |
C2H4O |
Ethylene oxide |
3.543 |
4.431 |
-0.888 |
CH3NO2 |
Methane, nitro- |
3.918 |
4.800 |
-0.882 |
CH2CCH2 |
allene |
4.817 |
5.690 |
-0.873 |
CF3Cl |
Methane, chlorotrifluoro- |
3.797 |
4.650 |
-0.853 |
SO2 |
Sulfur dioxide |
3.052 |
3.882 |
-0.830 |
SO3 |
Sulfur trioxide |
3.486 |
4.297 |
-0.812 |
HCl |
Hydrogen chloride |
1.716 |
2.515 |
-0.799 |
C3H8 |
Propane |
5.139 |
5.921 |
-0.783 |
PH3 |
Phosphine |
3.456 |
4.237 |
-0.780 |
B2H6 |
Diborane |
4.342 |
5.115 |
-0.773 |
CF3Br |
Bromotrifluoromethane |
4.880 |
5.650 |
-0.771 |
CH3NH2 |
methyl amine |
2.991 |
3.754 |
-0.763 |
NO2 |
Nitrogen dioxide |
2.177 |
2.910 |
-0.733 |
C2H6 |
Ethane |
3.498 |
4.226 |
-0.729 |
NH3 |
Ammonia |
1.392 |
2.103 |
-0.710 |
CH3OH |
Methyl alcohol |
2.504 |
3.210 |
-0.706 |
HCOOH |
Formic acid |
2.615 |
3.319 |
-0.705 |
Br2 |
Bromine diatomic |
5.744 |
6.431 |
-0.688 |
C2H6 |
Ethane |
3.546 |
4.226 |
-0.681 |
CF3CHF2 |
pentafluoroethane |
3.952 |
4.623 |
-0.671 |
H2CO |
Formaldehyde |
2.099 |
2.770 |
-0.671 |
F2SO |
Thionyl Fluoride |
3.258 |
3.927 |
-0.669 |
N2O |
Nitrous oxide |
2.330 |
2.998 |
-0.668 |
HBr |
hydrogen bromide |
2.948 |
3.616 |
-0.668 |
HCOOH |
Formic acid |
2.661 |
3.319 |
-0.658 |
HCN |
Hydrogen cyanide |
1.935 |
2.593 |
-0.658 |
CH3CN |
Acetonitrile |
3.627 |
4.280 |
-0.653 |
SF6 |
Sulfur Hexafluoride |
3.839 |
4.490 |
-0.651 |
NF3 |
Nitrogen trifluoride |
2.206 |
2.810 |
-0.603 |
CH2F2 |
Methane, difluoro- |
2.178 |
2.761 |
-0.582 |
H2O |
Water |
0.929 |
1.501 |
-0.572 |
CH3CHO |
Acetaldehyde |
3.710 |
4.278 |
-0.568 |
GeF4 |
Germanium tetrafluoride |
3.513 |
4.050 |
-0.537 |
CHF3 |
Methane, trifluoro- |
2.266 |
2.801 |
-0.535 |
CH4 |
Methane |
1.961 |
2.448 |
-0.487 |
CH3F |
Methyl fluoride |
2.078 |
2.540 |
-0.462 |
BF3 |
Borane, trifluoro- |
1.963 |
2.420 |
-0.456 |
CO2 |
Carbon dioxide |
2.057 |
2.507 |
-0.450 |
O2 |
Oxygen diatomic |
1.129 |
1.562 |
-0.433 |
NO |
Nitric oxide |
1.282 |
1.698 |
-0.416 |
H2 |
Hydrogen diatomic |
0.376 |
0.787 |
-0.412 |
CO |
Carbon monoxide |
1.547 |
1.953 |
-0.406 |
O2 |
Oxygen diatomic |
1.189 |
1.562 |
-0.373 |
C3F6 |
hexafluoropropene |
5.489 |
5.838 |
-0.349 |
PF5 |
Phosphorus pentafluoride |
3.303 |
3.650 |
-0.347 |
N2 |
Nitrogen diatomic |
1.402 |
1.710 |
-0.308 |
HF |
Hydrogen fluoride |
0.562 |
0.800 |
-0.238 |
F2 |
Fluorine diatomic |
0.954 |
1.160 |
-0.206 |
H2+ |
Hydrogen cation |
0.308 |
0.469 |
-0.161 |
GeH4 |
Germane |
4.678 |
4.770 |
-0.092 |
N2 |
Nitrogen diatomic |
2.229 |
1.710 |
0.519 |
C10H8 |
Azulene |
16.578 |
15.520 |
1.058 |
K |
Potassium atom |
51.237 |
43.400 |
7.837 |
CaO |
Calcium monoxide |
11.096 |
2.841 |
8.255 |