species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.511 |
|
|
K |
Potassium atom |
30.429 |
43.400 |
-12.971 |
SiH3Cl |
chlorosilane |
5.243 |
9.113 |
-3.871 |
ClF3 |
Chlorine trifluoride |
3.759 |
7.483 |
-3.725 |
ClF3 |
Chlorine trifluoride |
4.220 |
7.483 |
-3.263 |
PBr3 |
Phosphorus tribromide |
12.182 |
14.380 |
-2.198 |
CSe2 |
Carbon diselenide |
9.073 |
11.269 |
-2.196 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.733 |
17.886 |
-2.153 |
AsCl3 |
Arsenous trichloride |
9.273 |
11.370 |
-2.098 |
CS2 |
Carbon disulfide |
6.762 |
8.749 |
-1.987 |
BCl3 |
Borane, trichloro- |
6.798 |
8.700 |
-1.902 |
Br2 |
Bromine diatomic |
4.541 |
6.431 |
-1.890 |
BeH2 |
beryllium dihydride |
2.473 |
4.340 |
-1.868 |
P |
Phosphorus atom |
1.810 |
3.630 |
-1.820 |
Cl2 |
Chlorine diatomic |
2.800 |
4.610 |
-1.811 |
CH2Br2 |
dibromomethane |
7.000 |
8.680 |
-1.680 |
Cl2CS |
Thiophosgene |
7.906 |
9.573 |
-1.666 |
CH2Cl2 |
Methylene chloride |
5.018 |
6.659 |
-1.642 |
HCCCl |
Chloroacetylene |
4.435 |
6.070 |
-1.634 |
H2Se |
Hydrogen selenide |
3.180 |
4.770 |
-1.590 |
HBr |
hydrogen bromide |
2.100 |
3.616 |
-1.516 |
CCl4 |
Carbon tetrachloride |
8.555 |
10.002 |
-1.447 |
As4 |
Arsenic tetramer |
15.893 |
17.293 |
-1.400 |
CH2CHCHCH2 |
1,3-Butadiene |
7.483 |
8.881 |
-1.398 |
CHCl3 |
Chloroform |
6.767 |
8.129 |
-1.363 |
CH3Br |
methyl bromide |
4.294 |
5.610 |
-1.316 |
H2S |
Hydrogen sulfide |
2.399 |
3.631 |
-1.231 |
BrCN |
Cyanogen bromide |
4.613 |
5.824 |
-1.211 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.223 |
8.401 |
-1.177 |
BBr3 |
Boron tribromide |
10.215 |
11.351 |
-1.136 |
HCl |
Hydrogen chloride |
1.388 |
2.515 |
-1.127 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.926 |
8.000 |
-1.074 |
AsH3 |
Arsine |
4.399 |
5.468 |
-1.069 |
C2H4S |
Thiirane |
5.902 |
6.910 |
-1.008 |
CH3SCH3 |
Dimethyl sulfide |
6.547 |
7.550 |
-1.003 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.497 |
6.499 |
-1.003 |
CH3Cl |
Methyl chloride |
3.425 |
4.416 |
-0.991 |
CF2Cl2 |
difluorodichloromethane |
5.380 |
6.370 |
-0.991 |
OCS |
Carbonyl sulfide |
4.113 |
5.090 |
-0.977 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.526 |
6.499 |
-0.973 |
CH3CH2SH |
ethanethiol |
6.503 |
7.380 |
-0.877 |
CF3Br |
Bromotrifluoromethane |
4.778 |
5.650 |
-0.872 |
O3 |
Ozone |
2.271 |
3.079 |
-0.808 |
C2H5Br |
Ethyl bromide |
6.473 |
7.280 |
-0.807 |
CF3Cl |
Methane, chlorotrifluoro- |
3.853 |
4.650 |
-0.797 |
CH2ClCH2OH |
2-Chloroethanol |
6.084 |
6.880 |
-0.796 |
CH3CH2SH |
ethanethiol |
6.589 |
7.380 |
-0.791 |
C2H2 |
Acetylene |
2.756 |
3.487 |
-0.731 |
CH3SH |
Methanethiol |
4.471 |
5.186 |
-0.716 |
CH3CCH |
propyne |
4.851 |
5.550 |
-0.699 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.914 |
15.610 |
-0.696 |
CH2CO |
Ketene |
3.723 |
4.400 |
-0.676 |
SiH4 |
Silane |
4.123 |
4.777 |
-0.655 |
Si2H6 |
disilane |
8.762 |
9.410 |
-0.647 |
N2H4 |
Hydrazine |
2.814 |
3.460 |
-0.646 |
SO2 |
Sulfur dioxide |
3.257 |
3.882 |
-0.626 |
CH3CH2CH2CN |
Butanenitrile |
7.807 |
8.400 |
-0.593 |
CHCCH2CH3 |
1-Butyne |
6.828 |
7.410 |
-0.582 |
NO2 |
Nitrogen dioxide |
2.331 |
2.910 |
-0.579 |
PH3 |
Phosphine |
3.673 |
4.237 |
-0.564 |
C2N2 |
Cyanogen |
4.456 |
5.015 |
-0.559 |
NH3 |
Ammonia |
1.574 |
2.103 |
-0.529 |
C2H4 |
Ethylene |
3.666 |
4.188 |
-0.522 |
N2O |
Nitrous oxide |
2.479 |
2.998 |
-0.518 |
CH2CHCHO |
Acrolein |
5.873 |
6.379 |
-0.507 |
C4H4O |
Furan |
6.731 |
7.230 |
-0.499 |
H2O |
Water |
1.007 |
1.501 |
-0.494 |
N2O4 |
Dinitrogen tetroxide |
6.018 |
6.495 |
-0.477 |
HCN |
Hydrogen cyanide |
2.118 |
2.593 |
-0.475 |
C4H5N |
Pyrrole |
7.469 |
7.940 |
-0.470 |
C2H6O2S |
Dimethyl sulfone |
7.931 |
8.401 |
-0.470 |
CH2F2 |
Methane, difluoro- |
2.299 |
2.761 |
-0.462 |
NH2CH2CH2CH3 |
1-Propanamine |
7.242 |
7.700 |
-0.458 |
H2CO |
Formaldehyde |
2.336 |
2.770 |
-0.433 |
CHF3 |
Methane, trifluoro- |
2.394 |
2.801 |
-0.406 |
CH3OCH3 |
Dimethyl ether |
4.757 |
5.160 |
-0.402 |
B2H6 |
Diborane |
4.714 |
5.115 |
-0.402 |
CH3OH |
Methyl alcohol |
2.809 |
3.210 |
-0.401 |
C2H4O |
Ethylene oxide |
4.035 |
4.431 |
-0.395 |
CH3CH2OH |
Ethanol |
4.719 |
5.112 |
-0.393 |
O2 |
Oxygen diatomic |
1.171 |
1.562 |
-0.390 |
NO |
Nitric oxide |
1.327 |
1.698 |
-0.371 |
CH3CH2COOH |
Propanoic Acid |
6.590 |
6.960 |
-0.371 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.601 |
7.969 |
-0.368 |
CF3CHF2 |
pentafluoroethane |
4.258 |
4.623 |
-0.366 |
NF3 |
Nitrogen trifluoride |
2.446 |
2.810 |
-0.363 |
F2SO |
Thionyl Fluoride |
3.564 |
3.927 |
-0.363 |
BF3 |
Borane, trifluoro- |
2.059 |
2.420 |
-0.361 |
CH3NO2 |
Methane, nitro- |
4.441 |
4.800 |
-0.359 |
CHONH2 |
formamide |
3.731 |
4.080 |
-0.348 |
CHONH2 |
formamide |
3.731 |
4.080 |
-0.348 |
SO3 |
Sulfur trioxide |
3.952 |
4.297 |
-0.345 |
CH2CHCHO |
Acrolein |
6.037 |
6.379 |
-0.342 |
GeF4 |
Germanium tetrafluoride |
3.709 |
4.050 |
-0.341 |
H2 |
Hydrogen diatomic |
0.446 |
0.787 |
-0.341 |
C2H5CN |
ethyl cyanide |
5.901 |
6.240 |
-0.339 |
C6H5CHO |
benzaldehyde |
12.462 |
12.800 |
-0.338 |
C5H8O |
Cyclopentanone |
8.918 |
9.250 |
-0.332 |
CO2 |
Carbon dioxide |
2.178 |
2.507 |
-0.329 |
CH3NH2 |
methyl amine |
3.425 |
3.754 |
-0.328 |
F2 |
Fluorine diatomic |
0.833 |
1.160 |
-0.327 |
CH3F |
Methyl fluoride |
2.227 |
2.540 |
-0.313 |
HCOOH |
Formic acid |
3.007 |
3.319 |
-0.312 |
CH2CHCH3 |
Propene |
5.681 |
5.990 |
-0.309 |
C3H4N2 |
1H-Imidazole |
6.782 |
7.090 |
-0.308 |
C4H10O |
Methyl propyl ether |
8.554 |
8.860 |
-0.306 |
C3H6 |
Cyclopropane |
5.335 |
5.640 |
-0.305 |
HF |
Hydrogen fluoride |
0.502 |
0.800 |
-0.298 |
C4H2 |
Diacetylene |
6.533 |
6.811 |
-0.277 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.774 |
8.049 |
-0.276 |
CH3CH2CHO |
Propanal |
6.087 |
6.350 |
-0.263 |
C6H6 |
Benzene |
9.707 |
9.959 |
-0.252 |
C16H10 |
Pyrene |
29.472 |
29.720 |
-0.248 |
CH3CN |
Acetonitrile |
4.037 |
4.280 |
-0.243 |
C2H6 |
Ethane |
3.984 |
4.226 |
-0.242 |
HCOOH |
Formic acid |
3.079 |
3.319 |
-0.240 |
C5H10O |
3-Pentanone |
9.695 |
9.930 |
-0.235 |
CH4 |
Methane |
2.215 |
2.448 |
-0.233 |
SeF6 |
Selenium hexafluoride |
5.090 |
5.320 |
-0.230 |
SF6 |
Sulfur Hexafluoride |
4.268 |
4.490 |
-0.222 |
N2 |
Nitrogen diatomic |
1.489 |
1.710 |
-0.221 |
CH2CHCH2CH3 |
1-Butene |
7.618 |
7.830 |
-0.212 |
CO |
Carbon monoxide |
1.749 |
1.953 |
-0.204 |
C6H12 |
hex-1-ene |
11.447 |
11.650 |
-0.204 |
C6H15N |
triethylamine |
13.191 |
13.380 |
-0.188 |
CH3CH2CH2CH3 |
Butane |
7.836 |
8.020 |
-0.183 |
CH2CCH2 |
allene |
5.514 |
5.690 |
-0.176 |
CH3COCH3 |
Acetone |
6.100 |
6.270 |
-0.170 |
HCOOC2H5 |
Ethyl formate |
6.729 |
6.880 |
-0.151 |
C2H6 |
Ethane |
4.079 |
4.226 |
-0.148 |
C4H10O |
1-Butanol |
8.422 |
8.570 |
-0.147 |
H2+ |
Hydrogen cation |
0.336 |
0.469 |
-0.133 |
C3H7OH |
1-Propanol |
6.541 |
6.670 |
-0.129 |
PF5 |
Phosphorus pentafluoride |
3.527 |
3.650 |
-0.123 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.621 |
13.729 |
-0.108 |
C10H8 |
naphthalene |
17.341 |
17.400 |
-0.059 |
C9H20 |
Nonane |
17.316 |
17.370 |
-0.054 |
C4H8O2 |
Ethyl acetate |
8.585 |
8.620 |
-0.035 |
GeH4 |
Germane |
4.763 |
4.770 |
-0.007 |
C3H6O3 |
1,3,5-Trioxane |
7.025 |
7.020 |
0.006 |
CH3CHO |
Acetaldehyde |
4.296 |
4.278 |
0.018 |
C3H8 |
Propane |
5.966 |
5.921 |
0.044 |
C3H7OC3H7 |
di-n-propyl ether |
12.307 |
12.219 |
0.088 |
C3H7ONO |
Propyl nitrite |
8.639 |
8.500 |
0.139 |
C10H22 |
Decane |
19.239 |
19.100 |
0.140 |
CO |
Carbon monoxide |
2.114 |
1.953 |
0.160 |
C3F6 |
hexafluoropropene |
6.021 |
5.838 |
0.183 |
C3H7OC3H7 |
di-n-propyl ether |
12.418 |
12.219 |
0.199 |
N2 |
Nitrogen diatomic |
2.119 |
1.710 |
0.409 |
C60 |
Buckminsterfullerene |
81.895 |
79.000 |
2.895 |
C24H12 |
Coronene |
45.606 |
42.499 |
3.107 |
C10H8 |
Azulene |
18.855 |
15.520 |
3.335 |
CaO |
Calcium monoxide |
10.612 |
2.841 |
7.772 |