species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.909 |
|
|
C60 |
Buckminsterfullerene |
67.774 |
79.000 |
-11.226 |
C16H10 |
Pyrene |
24.571 |
29.720 |
-5.148 |
SiH3Cl |
chlorosilane |
4.517 |
9.113 |
-4.596 |
C24H12 |
Coronene |
38.245 |
42.499 |
-4.255 |
PBr3 |
Phosphorus tribromide |
10.193 |
14.380 |
-4.187 |
ClF3 |
Chlorine trifluoride |
3.297 |
7.483 |
-4.186 |
BBr3 |
Boron tribromide |
7.195 |
11.351 |
-4.156 |
CSe2 |
Carbon diselenide |
7.233 |
11.269 |
-4.036 |
CH2Br2 |
dibromomethane |
4.884 |
8.680 |
-3.796 |
ClF3 |
Chlorine trifluoride |
3.726 |
7.483 |
-3.757 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.582 |
17.886 |
-3.304 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.316 |
15.610 |
-3.294 |
C10H8 |
naphthalene |
14.224 |
17.400 |
-3.176 |
BCl3 |
Borane, trichloro- |
5.549 |
8.700 |
-3.151 |
C10H22 |
Decane |
15.969 |
19.100 |
-3.130 |
Br2 |
Bromine diatomic |
3.302 |
6.431 |
-3.129 |
C9H20 |
Nonane |
14.364 |
17.370 |
-3.006 |
CH2CHCHCH2 |
1,3-Butadiene |
5.938 |
8.881 |
-2.943 |
CCl4 |
Carbon tetrachloride |
7.098 |
10.002 |
-2.905 |
Cl2CS |
Thiophosgene |
6.730 |
9.573 |
-2.842 |
AsCl3 |
Arsenous trichloride |
8.542 |
11.370 |
-2.828 |
CS2 |
Carbon disulfide |
5.991 |
8.749 |
-2.758 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.979 |
13.729 |
-2.750 |
C6H15N |
triethylamine |
10.672 |
13.380 |
-2.707 |
HCCCl |
Chloroacetylene |
3.383 |
6.070 |
-2.686 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.722 |
8.401 |
-2.679 |
C6H5CHO |
benzaldehyde |
10.144 |
12.800 |
-2.656 |
CHCl3 |
Chloroform |
5.535 |
8.129 |
-2.595 |
CH2Cl2 |
Methylene chloride |
4.072 |
6.659 |
-2.588 |
BrCN |
Cyanogen bromide |
3.314 |
5.824 |
-2.510 |
CH3Br |
methyl bromide |
3.125 |
5.610 |
-2.485 |
C2H5Br |
Ethyl bromide |
4.865 |
7.280 |
-2.416 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.592 |
8.000 |
-2.408 |
HBr |
hydrogen bromide |
1.215 |
3.616 |
-2.401 |
H2Se |
Hydrogen selenide |
2.410 |
4.770 |
-2.360 |
CF3Br |
Bromotrifluoromethane |
3.293 |
5.650 |
-2.357 |
C6H12 |
hex-1-ene |
9.374 |
11.650 |
-2.276 |
C6H6 |
Benzene |
7.842 |
9.959 |
-2.117 |
C4H5N |
Pyrrole |
5.829 |
7.940 |
-2.111 |
CF2Cl2 |
difluorodichloromethane |
4.266 |
6.370 |
-2.105 |
BeH2 |
beryllium dihydride |
2.254 |
4.340 |
-2.087 |
C3H7OC3H7 |
di-n-propyl ether |
10.134 |
12.219 |
-2.085 |
Cl2 |
Chlorine diatomic |
2.536 |
4.610 |
-2.074 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.428 |
6.499 |
-2.072 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.446 |
6.499 |
-2.054 |
C5H10O |
3-Pentanone |
7.919 |
9.930 |
-2.011 |
CH3SCH3 |
Dimethyl sulfide |
5.562 |
7.550 |
-1.988 |
C3H7OC3H7 |
di-n-propyl ether |
10.239 |
12.219 |
-1.981 |
CH2ClCH2OH |
2-Chloroethanol |
4.906 |
6.880 |
-1.974 |
CHCCH2CH3 |
1-Butyne |
5.464 |
7.410 |
-1.946 |
C4H4O |
Furan |
5.300 |
7.230 |
-1.930 |
CH3CH2CH2CN |
Butanenitrile |
6.488 |
8.400 |
-1.912 |
NH2CH2CH2CH3 |
1-Propanamine |
5.790 |
7.700 |
-1.910 |
CH3CH2SH |
ethanethiol |
5.484 |
7.380 |
-1.896 |
C2H4S |
Thiirane |
5.018 |
6.910 |
-1.891 |
Si2H6 |
disilane |
7.529 |
9.410 |
-1.881 |
P |
Phosphorus atom |
1.753 |
3.630 |
-1.877 |
CH3CH2SH |
ethanethiol |
5.504 |
7.380 |
-1.875 |
C5H8O |
Cyclopentanone |
7.403 |
9.250 |
-1.847 |
C4H10O |
Methyl propyl ether |
7.022 |
8.860 |
-1.838 |
AsH3 |
Arsine |
3.645 |
5.468 |
-1.824 |
C3H4N2 |
1H-Imidazole |
5.309 |
7.090 |
-1.781 |
C4H2 |
Diacetylene |
5.066 |
6.811 |
-1.745 |
CF3Cl |
Methane, chlorotrifluoro- |
2.921 |
4.650 |
-1.729 |
CH3CCH |
propyne |
3.842 |
5.550 |
-1.708 |
CH2CHCHO |
Acrolein |
4.690 |
6.379 |
-1.689 |
C4H10O |
1-Butanol |
6.900 |
8.570 |
-1.669 |
CH2CHCH2CH3 |
1-Butene |
6.170 |
7.830 |
-1.660 |
CH3CH2COOH |
Propanoic Acid |
5.302 |
6.960 |
-1.658 |
CH3Cl |
Methyl chloride |
2.791 |
4.416 |
-1.625 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.437 |
8.049 |
-1.612 |
C4H8O2 |
Ethyl acetate |
7.013 |
8.620 |
-1.607 |
CH3CH2CH2CH3 |
Butane |
6.444 |
8.020 |
-1.575 |
OCS |
Carbonyl sulfide |
3.532 |
5.090 |
-1.558 |
H2S |
Hydrogen sulfide |
2.084 |
3.631 |
-1.547 |
C3H7ONO |
Propyl nitrite |
6.983 |
8.500 |
-1.517 |
CH2CHCHO |
Acrolein |
4.864 |
6.379 |
-1.515 |
HCl |
Hydrogen chloride |
1.009 |
2.515 |
-1.506 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.465 |
7.969 |
-1.504 |
N2H4 |
Hydrazine |
1.967 |
3.460 |
-1.493 |
CF3CHF2 |
pentafluoroethane |
3.168 |
4.623 |
-1.455 |
CH2CO |
Ketene |
2.951 |
4.400 |
-1.448 |
CH3CH2CHO |
Propanal |
4.908 |
6.350 |
-1.442 |
C2H2 |
Acetylene |
2.052 |
3.487 |
-1.435 |
CH2CHCH3 |
Propene |
4.563 |
5.990 |
-1.427 |
HCOOC2H5 |
Ethyl formate |
5.467 |
6.880 |
-1.413 |
CH3COCH3 |
Acetone |
4.917 |
6.270 |
-1.353 |
C2H5CN |
ethyl cyanide |
4.889 |
6.240 |
-1.351 |
As4 |
Arsenic tetramer |
15.943 |
17.293 |
-1.351 |
C3H6O3 |
1,3,5-Trioxane |
5.669 |
7.020 |
-1.350 |
CH3SH |
Methanethiol |
3.837 |
5.186 |
-1.349 |
C3H7OH |
1-Propanol |
5.328 |
6.670 |
-1.341 |
SiH4 |
Silane |
3.438 |
4.777 |
-1.339 |
C3H6 |
Cyclopropane |
4.306 |
5.640 |
-1.334 |
C2H4 |
Ethylene |
2.880 |
4.188 |
-1.308 |
CH3OCH3 |
Dimethyl ether |
3.856 |
5.160 |
-1.304 |
CH3CH2OH |
Ethanol |
3.812 |
5.112 |
-1.301 |
GeF4 |
Germanium tetrafluoride |
2.758 |
4.050 |
-1.292 |
CHONH2 |
formamide |
2.799 |
4.080 |
-1.280 |
CHONH2 |
formamide |
2.799 |
4.080 |
-1.280 |
CH2CCH2 |
allene |
4.413 |
5.690 |
-1.277 |
C2H6O2S |
Dimethyl sulfone |
7.138 |
8.401 |
-1.262 |
C2N2 |
Cyanogen |
3.758 |
5.015 |
-1.257 |
O3 |
Ozone |
1.840 |
3.079 |
-1.240 |
C3F6 |
hexafluoropropene |
4.605 |
5.838 |
-1.233 |
CH3NO2 |
Methane, nitro- |
3.582 |
4.800 |
-1.218 |
SeF6 |
Selenium hexafluoride |
4.123 |
5.320 |
-1.197 |
NH3 |
Ammonia |
0.968 |
2.103 |
-1.135 |
PH3 |
Phosphine |
3.110 |
4.237 |
-1.126 |
C2H4O |
Ethylene oxide |
3.328 |
4.431 |
-1.103 |
CH3NH2 |
methyl amine |
2.662 |
3.754 |
-1.092 |
GeH4 |
Germane |
3.688 |
4.770 |
-1.082 |
CHF3 |
Methane, trifluoro- |
1.743 |
2.801 |
-1.057 |
NO2 |
Nitrogen dioxide |
1.876 |
2.910 |
-1.034 |
C3H8 |
Propane |
4.894 |
5.921 |
-1.028 |
N2 |
Nitrogen diatomic |
0.685 |
1.710 |
-1.025 |
HCOOH |
Formic acid |
2.308 |
3.319 |
-1.012 |
CH2F2 |
Methane, difluoro- |
1.750 |
2.761 |
-1.011 |
CH3OH |
Methyl alcohol |
2.235 |
3.210 |
-0.975 |
C2H6 |
Ethane |
3.268 |
4.226 |
-0.959 |
HCOOH |
Formic acid |
2.363 |
3.319 |
-0.957 |
CH3CN |
Acetonitrile |
3.325 |
4.280 |
-0.954 |
NF3 |
Nitrogen trifluoride |
1.857 |
2.810 |
-0.953 |
B2H6 |
Diborane |
4.164 |
5.115 |
-0.951 |
N2O |
Nitrous oxide |
2.047 |
2.998 |
-0.951 |
BF3 |
Borane, trifluoro- |
1.474 |
2.420 |
-0.946 |
H2CO |
Formaldehyde |
1.849 |
2.770 |
-0.920 |
HCN |
Hydrogen cyanide |
1.687 |
2.593 |
-0.907 |
C2H6 |
Ethane |
3.349 |
4.226 |
-0.877 |
CH3CHO |
Acetaldehyde |
3.430 |
4.278 |
-0.848 |
H2O |
Water |
0.654 |
1.501 |
-0.847 |
SO2 |
Sulfur dioxide |
3.096 |
3.882 |
-0.786 |
CH3F |
Methyl fluoride |
1.772 |
2.540 |
-0.768 |
O2 |
Oxygen diatomic |
0.827 |
1.562 |
-0.735 |
CO2 |
Carbon dioxide |
1.781 |
2.507 |
-0.727 |
NO |
Nitric oxide |
1.039 |
1.698 |
-0.659 |
CH4 |
Methane |
1.795 |
2.448 |
-0.653 |
O2 |
Oxygen diatomic |
0.922 |
1.562 |
-0.639 |
F2SO |
Thionyl Fluoride |
3.307 |
3.927 |
-0.620 |
CO |
Carbon monoxide |
1.378 |
1.953 |
-0.575 |
F2 |
Fluorine diatomic |
0.594 |
1.160 |
-0.566 |
HF |
Hydrogen fluoride |
0.283 |
0.800 |
-0.517 |
N2 |
Nitrogen diatomic |
1.202 |
1.710 |
-0.508 |
PF5 |
Phosphorus pentafluoride |
3.169 |
3.650 |
-0.481 |
SF6 |
Sulfur Hexafluoride |
4.251 |
4.490 |
-0.239 |
SO3 |
Sulfur trioxide |
4.123 |
4.297 |
-0.174 |
C10H8 |
Azulene |
15.715 |
15.520 |
0.195 |
K |
Potassium atom |
50.731 |
43.400 |
7.331 |
CaO |
Calcium monoxide |
15.497 |
2.841 |
12.657 |