species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.392 |
|
|
C60 |
Buckminsterfullerene |
71.494 |
79.000 |
-7.506 |
ClF3 |
Chlorine trifluoride |
3.341 |
7.483 |
-4.142 |
SiH3Cl |
chlorosilane |
5.120 |
9.113 |
-3.994 |
C16H10 |
Pyrene |
25.962 |
29.720 |
-3.758 |
ClF3 |
Chlorine trifluoride |
3.867 |
7.483 |
-3.616 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.904 |
15.610 |
-2.706 |
CH2CHCHCH2 |
1,3-Butadiene |
6.404 |
8.881 |
-2.477 |
C10H22 |
Decane |
16.767 |
19.100 |
-2.332 |
C9H20 |
Nonane |
15.076 |
17.370 |
-2.294 |
C10H8 |
naphthalene |
15.189 |
17.400 |
-2.211 |
C24H12 |
Coronene |
40.319 |
42.499 |
-2.180 |
C6H15N |
triethylamine |
11.200 |
13.380 |
-2.179 |
As4 |
Arsenic tetramer |
15.235 |
17.293 |
-2.058 |
CS2 |
Carbon disulfide |
6.804 |
8.749 |
-1.945 |
C6H5CHO |
benzaldehyde |
10.858 |
12.800 |
-1.943 |
BCl3 |
Borane, trichloro- |
6.762 |
8.700 |
-1.938 |
AsCl3 |
Arsenous trichloride |
9.445 |
11.370 |
-1.926 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.985 |
17.886 |
-1.901 |
PBr3 |
Phosphorus tribromide |
12.479 |
14.380 |
-1.901 |
CSe2 |
Carbon diselenide |
9.387 |
11.269 |
-1.882 |
HCCCl |
Chloroacetylene |
4.254 |
6.070 |
-1.816 |
CCl3CHO |
trichloroacetaldehyde |
8.706 |
10.500 |
-1.794 |
BeH2 |
beryllium dihydride |
2.559 |
4.340 |
-1.781 |
GeCl4 |
Germanium Tetrachloride |
10.727 |
12.490 |
-1.763 |
Cl2CS |
Thiophosgene |
7.816 |
9.573 |
-1.757 |
C6H12 |
hex-1-ene |
9.913 |
11.650 |
-1.737 |
C2H6O2S |
Dimethyl sulfone |
6.666 |
8.401 |
-1.734 |
CH3CHBrCH3 |
i-propyl bromide |
7.879 |
9.600 |
-1.721 |
CH2Cl2 |
Methylene chloride |
5.043 |
6.659 |
-1.617 |
C3H7OC3H7 |
di-n-propyl ether |
10.641 |
12.219 |
-1.578 |
C4H5N |
Pyrrole |
6.372 |
7.940 |
-1.568 |
CH3SCH3 |
Dimethyl sulfide |
6.005 |
7.550 |
-1.545 |
N2O4 |
Dinitrogen tetroxide |
4.974 |
6.495 |
-1.521 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.882 |
8.401 |
-1.518 |
C5H10O |
3-Pentanone |
8.416 |
9.930 |
-1.514 |
CH2CHCH2CH2CH3 |
1-pentene |
8.137 |
9.650 |
-1.513 |
CCl4 |
Carbon tetrachloride |
8.501 |
10.002 |
-1.501 |
CH3CH2CH2CN |
Butanenitrile |
6.900 |
8.400 |
-1.500 |
C2H4S |
Thiirane |
5.412 |
6.910 |
-1.498 |
C6H6 |
Benzene |
8.464 |
9.959 |
-1.495 |
NH2CH2CH2CH3 |
1-Propanamine |
6.206 |
7.700 |
-1.494 |
C3H7OC3H7 |
di-n-propyl ether |
10.744 |
12.219 |
-1.476 |
CHCCH2CH3 |
1-Butyne |
5.938 |
7.410 |
-1.472 |
Si2H6 |
disilane |
7.948 |
9.410 |
-1.461 |
C5H8O |
Cyclopentanone |
7.801 |
9.250 |
-1.448 |
C4H10O |
Methyl propyl ether |
7.419 |
8.860 |
-1.441 |
C4H4O |
Furan |
5.792 |
7.230 |
-1.438 |
CH3CH2SH |
ethanethiol |
5.943 |
7.380 |
-1.437 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.534 |
7.969 |
-1.435 |
CH3CH2SH |
ethanethiol |
5.970 |
7.380 |
-1.410 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.592 |
8.000 |
-1.408 |
CHCl3 |
Chloroform |
6.761 |
8.129 |
-1.369 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.156 |
6.499 |
-1.344 |
C3H4N2 |
1H-Imidazole |
5.777 |
7.090 |
-1.313 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.186 |
6.499 |
-1.313 |
CH2Br2 |
dibromomethane |
7.398 |
8.680 |
-1.282 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.449 |
13.729 |
-1.281 |
CH3CCH |
propyne |
4.272 |
5.550 |
-1.278 |
CH2CHCHO |
Acrolein |
5.101 |
6.379 |
-1.278 |
CH2CHCH2CH3 |
1-Butene |
6.566 |
7.830 |
-1.264 |
CH2ClCH2OH |
2-Chloroethanol |
5.621 |
6.880 |
-1.259 |
CH3CH2CH2CH3 |
Butane |
6.762 |
8.020 |
-1.258 |
C4H10O |
1-Butanol |
7.326 |
8.570 |
-1.244 |
CH3CH2COOH |
Propanoic Acid |
5.724 |
6.960 |
-1.236 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.840 |
8.049 |
-1.209 |
Cl2 |
Chlorine diatomic |
3.405 |
4.610 |
-1.205 |
P |
Phosphorus atom |
2.442 |
3.630 |
-1.188 |
C4H8O2 |
Ethyl acetate |
7.463 |
8.620 |
-1.157 |
C3H7ONO |
Propyl nitrite |
7.344 |
8.500 |
-1.155 |
CH3CH2CH2Br |
n-propyl bromide |
7.935 |
9.070 |
-1.135 |
CH2CHCHO |
Acrolein |
5.248 |
6.379 |
-1.132 |
CH2CO |
Ketene |
3.282 |
4.400 |
-1.117 |
BrCN |
Cyanogen bromide |
4.720 |
5.824 |
-1.104 |
C4H2 |
Diacetylene |
5.719 |
6.811 |
-1.092 |
CH3CH2CHO |
Propanal |
5.259 |
6.350 |
-1.091 |
CH2CHCH3 |
Propene |
4.899 |
5.990 |
-1.090 |
C3H6 |
Cyclopropane |
4.558 |
5.640 |
-1.082 |
C2H2 |
Acetylene |
2.425 |
3.487 |
-1.062 |
BBr3 |
Boron tribromide |
10.314 |
11.351 |
-1.037 |
H2S |
Hydrogen sulfide |
2.596 |
3.631 |
-1.034 |
C2H5Br |
Ethyl bromide |
6.254 |
7.280 |
-1.026 |
HCOOC2H5 |
Ethyl formate |
5.858 |
6.880 |
-1.022 |
CH3COCH3 |
Acetone |
5.249 |
6.270 |
-1.020 |
CH3Br |
methyl bromide |
4.590 |
5.610 |
-1.020 |
C2H4 |
Ethylene |
3.171 |
4.188 |
-1.017 |
OCS |
Carbonyl sulfide |
4.074 |
5.090 |
-1.016 |
CF2Cl2 |
difluorodichloromethane |
5.357 |
6.370 |
-1.014 |
N2H4 |
Hydrazine |
2.448 |
3.460 |
-1.012 |
CH3OCH3 |
Dimethyl ether |
4.150 |
5.160 |
-1.010 |
CH3Cl |
Methyl chloride |
3.408 |
4.416 |
-1.008 |
C2H5CN |
ethyl cyanide |
5.239 |
6.240 |
-1.001 |
CH3CH2OH |
Ethanol |
4.115 |
5.112 |
-0.997 |
SiH4 |
Silane |
3.785 |
4.777 |
-0.993 |
C3H7OH |
1-Propanol |
5.691 |
6.670 |
-0.979 |
H2Se |
Hydrogen selenide |
3.792 |
4.770 |
-0.978 |
SeF6 |
Selenium hexafluoride |
4.361 |
5.320 |
-0.959 |
O3 |
Ozone |
2.124 |
3.079 |
-0.956 |
AsH3 |
Arsine |
4.542 |
5.468 |
-0.926 |
C2N2 |
Cyanogen |
4.111 |
5.015 |
-0.904 |
CHONH2 |
formamide |
3.176 |
4.080 |
-0.903 |
CHONH2 |
formamide |
3.176 |
4.080 |
-0.903 |
C3H6O3 |
1,3,5-Trioxane |
6.120 |
7.020 |
-0.900 |
CH3SH |
Methanethiol |
4.289 |
5.186 |
-0.897 |
C2H4O |
Ethylene oxide |
3.546 |
4.431 |
-0.885 |
CH3NO2 |
Methane, nitro- |
3.922 |
4.800 |
-0.878 |
CH2CCH2 |
allene |
4.820 |
5.690 |
-0.870 |
CF3Cl |
Methane, chlorotrifluoro- |
3.802 |
4.650 |
-0.848 |
SO2 |
Sulfur dioxide |
3.054 |
3.882 |
-0.828 |
SO3 |
Sulfur trioxide |
3.489 |
4.297 |
-0.809 |
HCl |
Hydrogen chloride |
1.716 |
2.515 |
-0.798 |
PH3 |
Phosphine |
3.457 |
4.237 |
-0.779 |
C3H8 |
Propane |
5.143 |
5.921 |
-0.778 |
B2H6 |
Diborane |
4.342 |
5.115 |
-0.773 |
CH3NH2 |
methyl amine |
2.993 |
3.754 |
-0.761 |
CF3Br |
Bromotrifluoromethane |
4.896 |
5.650 |
-0.755 |
NO2 |
Nitrogen dioxide |
2.177 |
2.910 |
-0.733 |
C2H6 |
Ethane |
3.501 |
4.226 |
-0.725 |
NH3 |
Ammonia |
1.393 |
2.103 |
-0.710 |
CH3OH |
Methyl alcohol |
2.507 |
3.210 |
-0.702 |
HCOOH |
Formic acid |
2.618 |
3.319 |
-0.701 |
C2H6 |
Ethane |
3.548 |
4.226 |
-0.678 |
H2CO |
Formaldehyde |
2.101 |
2.770 |
-0.669 |
N2O |
Nitrous oxide |
2.330 |
2.998 |
-0.668 |
Br2 |
Bromine diatomic |
5.768 |
6.431 |
-0.663 |
CF3CHF2 |
pentafluoroethane |
3.960 |
4.623 |
-0.663 |
F2SO |
Thionyl Fluoride |
3.266 |
3.927 |
-0.661 |
HCN |
Hydrogen cyanide |
1.935 |
2.593 |
-0.659 |
HBr |
hydrogen bromide |
2.957 |
3.616 |
-0.658 |
HCOOH |
Formic acid |
2.665 |
3.319 |
-0.654 |
CH3CN |
Acetonitrile |
3.628 |
4.280 |
-0.651 |
SF6 |
Sulfur Hexafluoride |
3.851 |
4.490 |
-0.639 |
NF3 |
Nitrogen trifluoride |
2.212 |
2.810 |
-0.597 |
CH2F2 |
Methane, difluoro- |
2.182 |
2.761 |
-0.579 |
H2O |
Water |
0.930 |
1.501 |
-0.572 |
CH3CHO |
Acetaldehyde |
3.714 |
4.278 |
-0.564 |
CHF3 |
Methane, trifluoro- |
2.270 |
2.801 |
-0.530 |
GeF4 |
Germanium tetrafluoride |
3.528 |
4.050 |
-0.522 |
CH4 |
Methane |
1.962 |
2.448 |
-0.486 |
CH3F |
Methyl fluoride |
2.080 |
2.540 |
-0.460 |
BF3 |
Borane, trifluoro- |
1.967 |
2.420 |
-0.453 |
CO2 |
Carbon dioxide |
2.057 |
2.507 |
-0.450 |
O2 |
Oxygen diatomic |
1.130 |
1.562 |
-0.432 |
NO |
Nitric oxide |
1.282 |
1.698 |
-0.416 |
H2 |
Hydrogen diatomic |
0.376 |
0.787 |
-0.411 |
CO |
Carbon monoxide |
1.547 |
1.953 |
-0.406 |
O2 |
Oxygen diatomic |
1.189 |
1.562 |
-0.373 |
PF5 |
Phosphorus pentafluoride |
3.309 |
3.650 |
-0.340 |
C3F6 |
hexafluoropropene |
5.500 |
5.838 |
-0.339 |
N2 |
Nitrogen diatomic |
1.402 |
1.710 |
-0.309 |
CO |
Carbon monoxide |
1.709 |
1.953 |
-0.244 |
HF |
Hydrogen fluoride |
0.563 |
0.800 |
-0.237 |
F2 |
Fluorine diatomic |
0.958 |
1.160 |
-0.202 |
H2+ |
Hydrogen cation |
0.310 |
0.469 |
-0.160 |
GeH4 |
Germane |
4.680 |
4.770 |
-0.090 |
N2 |
Nitrogen diatomic |
2.222 |
1.710 |
0.512 |
C10H8 |
Azulene |
16.591 |
15.520 |
1.071 |
K |
Potassium atom |
48.642 |
43.400 |
5.242 |
CaO |
Calcium monoxide |
11.192 |
2.841 |
8.352 |