species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.922 |
|
|
C60 |
Buckminsterfullerene |
69.329 |
79.000 |
-9.671 |
C16H10 |
Pyrene |
23.946 |
29.720 |
-5.774 |
O2 |
Oxygen diatomic |
-3.879 |
1.562 |
-5.441 |
ClF3 |
Chlorine trifluoride |
2.489 |
7.483 |
-4.994 |
SiH3Cl |
chlorosilane |
4.504 |
9.113 |
-4.609 |
ClF3 |
Chlorine trifluoride |
3.253 |
7.483 |
-4.230 |
BBr3 |
Boron tribromide |
7.208 |
11.351 |
-4.143 |
PBr3 |
Phosphorus tribromide |
10.356 |
14.380 |
-4.024 |
CH2Br2 |
dibromomethane |
4.822 |
8.680 |
-3.858 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.188 |
15.610 |
-3.422 |
C10H8 |
naphthalene |
14.058 |
17.400 |
-3.341 |
C10H22 |
Decane |
15.818 |
19.100 |
-3.282 |
CSe2 |
Carbon diselenide |
7.994 |
11.269 |
-3.276 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.646 |
17.886 |
-3.240 |
CCl3CHO |
trichloroacetaldehyde |
7.359 |
10.500 |
-3.141 |
C9H20 |
Nonane |
14.231 |
17.370 |
-3.140 |
CH3CHBrCH3 |
i-propyl bromide |
6.475 |
9.600 |
-3.125 |
GeCl4 |
Germanium Tetrachloride |
9.428 |
12.490 |
-3.062 |
BCl3 |
Borane, trichloro- |
5.643 |
8.700 |
-3.057 |
CCl4 |
Carbon tetrachloride |
6.999 |
10.002 |
-3.004 |
Cl2CS |
Thiophosgene |
6.609 |
9.573 |
-2.964 |
N2 |
Nitrogen diatomic |
-1.150 |
1.710 |
-2.861 |
HCCCl |
Chloroacetylene |
3.237 |
6.070 |
-2.833 |
C6H15N |
triethylamine |
10.547 |
13.380 |
-2.832 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.957 |
13.729 |
-2.772 |
C6H5CHO |
benzaldehyde |
10.039 |
12.800 |
-2.761 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.705 |
8.401 |
-2.695 |
CHCl3 |
Chloroform |
5.499 |
8.129 |
-2.630 |
BrCN |
Cyanogen bromide |
3.215 |
5.824 |
-2.609 |
CH3CH2CH2Br |
n-propyl bromide |
6.467 |
9.070 |
-2.603 |
CH2Cl2 |
Methylene chloride |
4.105 |
6.659 |
-2.555 |
C6H12 |
hex-1-ene |
9.149 |
11.650 |
-2.501 |
AsCl3 |
Arsenous trichloride |
8.896 |
11.370 |
-2.474 |
CH3Br |
methyl bromide |
3.158 |
5.610 |
-2.452 |
C2H5Br |
Ethyl bromide |
4.840 |
7.280 |
-2.440 |
CF3Br |
Bromotrifluoromethane |
3.265 |
5.650 |
-2.385 |
H2Se |
Hydrogen selenide |
2.394 |
4.770 |
-2.376 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.630 |
8.000 |
-2.370 |
C6H5F |
Fluorobenzene |
7.864 |
10.200 |
-2.336 |
BeH2 |
beryllium dihydride |
2.068 |
4.340 |
-2.272 |
C4H2 |
Diacetylene |
4.593 |
6.811 |
-2.217 |
C4H2 |
Diacetylene |
4.632 |
6.811 |
-2.179 |
C4H5N |
Pyrrole |
5.797 |
7.940 |
-2.143 |
CHCCH2CH3 |
1-Butyne |
5.284 |
7.410 |
-2.126 |
C10H16 |
adamantane |
13.807 |
15.930 |
-2.123 |
C6H6 |
Benzene |
7.850 |
9.959 |
-2.110 |
CF2Cl2 |
difluorodichloromethane |
4.272 |
6.370 |
-2.098 |
C5H10O |
3-Pentanone |
7.871 |
9.930 |
-2.059 |
C3H7OC3H7 |
di-n-propyl ether |
10.172 |
12.219 |
-2.047 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.453 |
6.499 |
-2.046 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.454 |
6.499 |
-2.046 |
Cl2 |
Chlorine diatomic |
2.564 |
4.610 |
-2.046 |
CS2 |
Carbon disulfide |
6.720 |
8.749 |
-2.029 |
CH3CH2CH2CN |
Butanenitrile |
6.371 |
8.400 |
-2.029 |
C4H4O |
Furan |
5.240 |
7.230 |
-1.990 |
Si2H6 |
disilane |
7.453 |
9.410 |
-1.957 |
CH3SCH3 |
Dimethyl sulfide |
5.601 |
7.550 |
-1.949 |
NH2CH2CH2CH3 |
1-Propanamine |
5.757 |
7.700 |
-1.943 |
CH2ClCH2OH |
2-Chloroethanol |
4.939 |
6.880 |
-1.941 |
CH3CH2SH |
ethanethiol |
5.486 |
7.380 |
-1.893 |
C3F8 |
perfluoropropane |
4.634 |
6.525 |
-1.891 |
CH3CH2SH |
ethanethiol |
5.498 |
7.380 |
-1.881 |
C4H10O |
Methyl propyl ether |
6.979 |
8.860 |
-1.881 |
AsH3 |
Arsine |
3.591 |
5.468 |
-1.877 |
CH3CCH |
propyne |
3.678 |
5.550 |
-1.872 |
C2H4S |
Thiirane |
5.062 |
6.910 |
-1.848 |
C5H8O |
Cyclopentanone |
7.410 |
9.250 |
-1.839 |
CH2CHCHO |
Acrolein |
4.543 |
6.379 |
-1.836 |
CH2CHCH2CH3 |
1-Butene |
6.000 |
7.830 |
-1.830 |
Li |
Lithium atom |
22.502 |
24.330 |
-1.828 |
C3H4N2 |
1H-Imidazole |
5.276 |
7.090 |
-1.814 |
CH2CHCHO |
Acrolein |
4.651 |
6.379 |
-1.729 |
C4H10O |
1-Butanol |
6.849 |
8.570 |
-1.721 |
CF3Cl |
Methane, chlorotrifluoro- |
2.931 |
4.650 |
-1.719 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.336 |
8.049 |
-1.714 |
NO2 |
Nitrogen dioxide |
1.276 |
2.910 |
-1.635 |
CH3CH2COOH |
Propanoic Acid |
5.332 |
6.960 |
-1.628 |
CH3CH2CH2CH3 |
Butane |
6.395 |
8.020 |
-1.625 |
P |
Phosphorus atom |
2.007 |
3.630 |
-1.623 |
C3H7NO |
dimethylformamide |
6.193 |
7.809 |
-1.616 |
CH2CHCH3 |
Propene |
4.415 |
5.990 |
-1.575 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.404 |
7.969 |
-1.566 |
CH3Cl |
Methyl chloride |
2.852 |
4.416 |
-1.564 |
C4H8O2 |
Ethyl acetate |
7.064 |
8.620 |
-1.556 |
H2S |
Hydrogen sulfide |
2.094 |
3.631 |
-1.536 |
C2H2 |
Acetylene |
1.960 |
3.487 |
-1.527 |
O3 |
Ozone |
1.569 |
3.079 |
-1.510 |
HCl |
Hydrogen chloride |
1.018 |
2.515 |
-1.497 |
CH3CH2CHO |
Propanal |
4.862 |
6.350 |
-1.488 |
C2N2 |
Cyanogen |
3.527 |
5.015 |
-1.487 |
C2F6 |
hexafluoroethane |
3.192 |
4.668 |
-1.476 |
C3H7ONO |
Propyl nitrite |
7.047 |
8.500 |
-1.452 |
CF3CHF2 |
pentafluoroethane |
3.172 |
4.623 |
-1.452 |
CH2CCH2 |
allene |
4.240 |
5.690 |
-1.450 |
N2H4 |
Hydrazine |
2.011 |
3.460 |
-1.449 |
GeF4 |
Germanium tetrafluoride |
2.606 |
4.050 |
-1.444 |
C2H5CN |
ethyl cyanide |
4.801 |
6.240 |
-1.439 |
SiH4 |
Silane |
3.344 |
4.777 |
-1.434 |
Ar |
Argon atom |
0.237 |
1.664 |
-1.427 |
C2H4 |
Ethylene |
2.782 |
4.188 |
-1.406 |
CH3COCH3 |
Acetone |
4.883 |
6.270 |
-1.387 |
C3H7OH |
1-Propanol |
5.291 |
6.670 |
-1.379 |
NO |
Nitric oxide |
0.333 |
1.698 |
-1.366 |
As4 |
Arsenic tetramer |
15.940 |
17.293 |
-1.354 |
HCOOC2H5 |
Ethyl formate |
5.536 |
6.880 |
-1.345 |
CH2CO |
Ketene |
3.064 |
4.400 |
-1.336 |
C3H6 |
Cyclopropane |
4.305 |
5.640 |
-1.335 |
CH3CH2OH |
Ethanol |
3.786 |
5.112 |
-1.327 |
C3H6O3 |
1,3,5-Trioxane |
5.693 |
7.020 |
-1.326 |
C2H6O2S |
Dimethyl sulfone |
7.077 |
8.401 |
-1.323 |
CH3OCH3 |
Dimethyl ether |
3.838 |
5.160 |
-1.322 |
C3F6 |
hexafluoropropene |
4.521 |
5.838 |
-1.318 |
CH3SH |
Methanethiol |
3.874 |
5.186 |
-1.312 |
SeF6 |
Selenium hexafluoride |
4.042 |
5.320 |
-1.278 |
C6F6 |
hexafluorobenzene |
8.364 |
9.580 |
-1.216 |
CHONH2 |
formamide |
2.873 |
4.080 |
-1.207 |
CHONH2 |
formamide |
2.873 |
4.080 |
-1.207 |
OCS |
Carbonyl sulfide |
3.909 |
5.090 |
-1.181 |
GeH4 |
Germane |
3.593 |
4.770 |
-1.177 |
PH3 |
Phosphine |
3.093 |
4.237 |
-1.143 |
CH3NO2 |
Methane, nitro- |
3.703 |
4.800 |
-1.096 |
CH3NH2 |
methyl amine |
2.665 |
3.754 |
-1.089 |
NH3 |
Ammonia |
1.015 |
2.103 |
-1.087 |
C2H4O |
Ethylene oxide |
3.357 |
4.431 |
-1.074 |
C3H8 |
Propane |
4.861 |
5.921 |
-1.061 |
CHF3 |
Methane, trifluoro- |
1.743 |
2.801 |
-1.058 |
CH3CN |
Acetonitrile |
3.244 |
4.280 |
-1.035 |
CH2F2 |
Methane, difluoro- |
1.746 |
2.761 |
-1.015 |
B2H6 |
Diborane |
4.109 |
5.115 |
-1.006 |
NF3 |
Nitrogen trifluoride |
1.825 |
2.810 |
-0.984 |
CH3OH |
Methyl alcohol |
2.227 |
3.210 |
-0.982 |
HCOOH |
Formic acid |
2.351 |
3.319 |
-0.969 |
H2CO |
Formaldehyde |
1.811 |
2.770 |
-0.959 |
HCN |
Hydrogen cyanide |
1.644 |
2.593 |
-0.949 |
HCOOH |
Formic acid |
2.394 |
3.319 |
-0.926 |
CH3CHO |
Acetaldehyde |
3.386 |
4.278 |
-0.892 |
C2H6 |
Ethane |
3.337 |
4.226 |
-0.889 |
H2O |
Water |
0.648 |
1.501 |
-0.853 |
N2O |
Nitrous oxide |
2.228 |
2.998 |
-0.770 |
CH3F |
Methyl fluoride |
1.773 |
2.540 |
-0.767 |
Be |
Beryllium atom |
4.875 |
5.600 |
-0.725 |
SO2 |
Sulfur dioxide |
3.210 |
3.882 |
-0.672 |
F2 |
Fluorine diatomic |
0.500 |
1.160 |
-0.660 |
CH4 |
Methane |
1.796 |
2.448 |
-0.652 |
PF5 |
Phosphorus pentafluoride |
3.103 |
3.650 |
-0.547 |
HF |
Hydrogen fluoride |
0.280 |
0.800 |
-0.520 |
CO2 |
Carbon dioxide |
1.990 |
2.507 |
-0.517 |
N2 |
Nitrogen diatomic |
1.198 |
1.710 |
-0.512 |
CO |
Carbon monoxide |
1.450 |
1.953 |
-0.503 |
CO |
Carbon monoxide |
1.496 |
1.953 |
-0.457 |
F2SO |
Thionyl Fluoride |
3.499 |
3.927 |
-0.428 |
CaO |
Calcium monoxide |
2.467 |
2.841 |
-0.373 |
Ne |
Neon atom |
0.035 |
0.381 |
-0.346 |
SF6 |
Sulfur Hexafluoride |
4.235 |
4.490 |
-0.255 |
SO3 |
Sulfur trioxide |
4.676 |
4.297 |
0.379 |
C10H8 |
Azulene |
15.960 |
15.520 |
0.440 |