species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.362 |
|
|
C60 |
Buckminsterfullerene |
69.823 |
79.000 |
-9.177 |
K |
Potassium atom |
38.231 |
43.400 |
-5.169 |
ClF3 |
Chlorine trifluoride |
3.033 |
7.483 |
-4.451 |
SiH3Cl |
chlorosilane |
4.717 |
9.113 |
-4.397 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.153 |
12.499 |
-4.346 |
ClF3 |
Chlorine trifluoride |
3.486 |
7.483 |
-3.997 |
C16H10 |
Pyrene |
25.811 |
29.720 |
-3.909 |
C6H5Br |
bromobenzene |
11.020 |
14.700 |
-3.679 |
C14H10 |
Anthracene |
23.444 |
26.700 |
-3.256 |
PBr3 |
Phosphorus tribromide |
11.151 |
14.380 |
-3.229 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.171 |
11.301 |
-3.130 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.763 |
17.886 |
-3.123 |
CSe2 |
Carbon diselenide |
8.186 |
11.269 |
-3.083 |
CHBr3 |
bromoform |
8.946 |
11.840 |
-2.894 |
As4 |
Arsenic tetramer |
14.532 |
17.293 |
-2.761 |
AsCl3 |
Arsenous trichloride |
8.654 |
11.370 |
-2.716 |
CH2CHCHCH2 |
1,3-Butadiene |
6.267 |
8.881 |
-2.614 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.653 |
10.260 |
-2.607 |
BCl3 |
Borane, trichloro- |
6.128 |
8.700 |
-2.572 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.063 |
15.610 |
-2.547 |
CS2 |
Carbon disulfide |
6.206 |
8.749 |
-2.543 |
C5H12O |
1-Pentanol |
9.050 |
11.581 |
-2.530 |
CCl4 |
Carbon tetrachloride |
7.519 |
10.002 |
-2.483 |
Cl2CS |
Thiophosgene |
7.121 |
9.573 |
-2.452 |
C10H8 |
naphthalene |
14.970 |
17.400 |
-2.430 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.726 |
10.120 |
-2.393 |
CCl3CHO |
trichloroacetaldehyde |
8.108 |
10.500 |
-2.392 |
CH2Br2 |
dibromomethane |
6.384 |
8.680 |
-2.297 |
HCCCl |
Chloroacetylene |
3.802 |
6.070 |
-2.268 |
CH2Cl2 |
Methylene chloride |
4.425 |
6.659 |
-2.235 |
BBr3 |
Boron tribromide |
9.124 |
11.351 |
-2.226 |
CHCl3 |
Chloroform |
5.957 |
8.129 |
-2.172 |
CH2CHCHCH2 |
1,3-Butadiene |
6.725 |
8.881 |
-2.156 |
CFCl3 |
Trichloromonofluoromethane |
6.111 |
8.249 |
-2.139 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.264 |
8.401 |
-2.137 |
C6H5OCH3 |
Anisole |
10.966 |
13.100 |
-2.133 |
CH3CHBrCH3 |
i-propyl bromide |
7.473 |
9.600 |
-2.127 |
CHClCCl2 |
Trichloroethylene |
7.631 |
9.751 |
-2.119 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.920 |
8.030 |
-2.110 |
C24H12 |
Coronene |
40.412 |
42.499 |
-2.087 |
C10H22 |
Decane |
17.014 |
19.100 |
-2.085 |
C6H5CHO |
benzaldehyde |
10.724 |
12.800 |
-2.076 |
C9H20 |
Nonane |
15.297 |
17.370 |
-2.074 |
C6H5CHCH2 |
Styrene |
12.350 |
14.409 |
-2.059 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.137 |
8.150 |
-2.013 |
CHFCl2 |
fluorodichloromethane |
4.627 |
6.611 |
-1.984 |
C6H15N |
triethylamine |
11.412 |
13.380 |
-1.968 |
Cl2 |
Chlorine diatomic |
2.642 |
4.610 |
-1.968 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.210 |
8.161 |
-1.951 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.050 |
8.000 |
-1.950 |
C2H3Cl |
Ethene, chloro- |
4.469 |
6.410 |
-1.941 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.798 |
13.729 |
-1.931 |
C6H5OH |
phenol |
9.018 |
10.909 |
-1.892 |
C6H5Cl |
chlorobenzene |
9.973 |
11.861 |
-1.887 |
CCl2O |
Phosgene |
4.904 |
6.790 |
-1.886 |
BeH2 |
beryllium dihydride |
2.472 |
4.340 |
-1.869 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.969 |
7.830 |
-1.861 |
C5H5N |
Pyridine |
7.646 |
9.493 |
-1.847 |
P |
Phosphorus atom |
1.794 |
3.630 |
-1.836 |
Br2 |
Bromine diatomic |
4.614 |
6.431 |
-1.817 |
C6H5NH2 |
aniline |
9.775 |
11.581 |
-1.806 |
CH3CH2Cl |
Ethyl chloride |
4.789 |
6.590 |
-1.800 |
C2H4S |
Thiirane |
5.138 |
6.910 |
-1.772 |
CH3SCH3 |
Dimethyl sulfide |
5.781 |
7.550 |
-1.769 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.245 |
8.000 |
-1.756 |
C4H5N |
Pyrrole |
6.191 |
7.940 |
-1.748 |
C2H6O2S |
Dimethyl sulfone |
6.675 |
8.401 |
-1.726 |
C6H4O2 |
parabenzoquinone |
9.511 |
11.229 |
-1.718 |
C6H6 |
Benzene |
8.250 |
9.959 |
-1.709 |
C6H12 |
Cyclohexane |
9.292 |
11.000 |
-1.708 |
H2Se |
Hydrogen selenide |
3.078 |
4.770 |
-1.692 |
C6H12 |
hex-1-ene |
9.960 |
11.650 |
-1.690 |
CF2Cl2 |
difluorodichloromethane |
4.685 |
6.370 |
-1.685 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.824 |
6.499 |
-1.675 |
CH3CH2SH |
ethanethiol |
5.709 |
7.380 |
-1.670 |
C6H5CH3 |
toluene |
10.191 |
11.861 |
-1.670 |
BrCN |
Cyanogen bromide |
4.167 |
5.824 |
-1.656 |
C8H18 |
Octane |
13.586 |
15.239 |
-1.654 |
CH3Br |
methyl bromide |
3.961 |
5.610 |
-1.649 |
Si2H6 |
disilane |
7.784 |
9.410 |
-1.626 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.874 |
6.499 |
-1.625 |
C3H4N2 |
1H-Pyrazole |
5.606 |
7.230 |
-1.624 |
CH3CH2SH |
ethanethiol |
5.760 |
7.380 |
-1.620 |
C4H4O |
Furan |
5.616 |
7.230 |
-1.614 |
CH3CH2CH2Br |
n-propyl bromide |
7.463 |
9.070 |
-1.607 |
CH2ClCH2OH |
2-Chloroethanol |
5.303 |
6.880 |
-1.577 |
CHCCH2CH3 |
1-Butyne |
5.858 |
7.410 |
-1.552 |
C6H10O |
cyclohexanone |
9.515 |
11.061 |
-1.545 |
C6H12 |
Cyclohexane |
9.457 |
11.000 |
-1.543 |
C2H5Br |
Ethyl bromide |
5.744 |
7.280 |
-1.536 |
C2H8N2 |
Ethylenediamine |
5.668 |
7.200 |
-1.533 |
CH3CH2CH2CN |
Butanenitrile |
6.879 |
8.400 |
-1.521 |
CH2CHCH2CH2CH3 |
1-pentene |
8.137 |
9.650 |
-1.512 |
AsH3 |
Arsine |
3.973 |
5.468 |
-1.495 |
C6H5NO2 |
Nitrobenzene |
10.765 |
12.259 |
-1.494 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.480 |
7.969 |
-1.490 |
C7H16 |
heptane |
11.882 |
13.371 |
-1.489 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.292 |
7.769 |
-1.477 |
C4H4S |
Thiophene |
7.537 |
9.010 |
-1.473 |
C5H10O |
3-Pentanone |
8.459 |
9.930 |
-1.471 |
C10H16 |
adamantane |
14.478 |
15.930 |
-1.452 |
C3H4N2 |
1H-Imidazole |
5.640 |
7.090 |
-1.450 |
C6H14 |
Hexane |
10.187 |
11.630 |
-1.442 |
NH2CH2CH2CH3 |
1-Propanamine |
6.258 |
7.700 |
-1.442 |
C3H7OC3H7 |
di-n-propyl ether |
10.788 |
12.219 |
-1.432 |
C5H8O |
Cyclopentanone |
7.821 |
9.250 |
-1.429 |
C5H10O |
2-Pentanone |
8.516 |
9.930 |
-1.414 |
CF3Br |
Bromotrifluoromethane |
4.236 |
5.650 |
-1.414 |
CH2CHCHO |
Acrolein |
4.975 |
6.379 |
-1.404 |
CH2CHCH2CH2CH3 |
1-pentene |
8.246 |
9.650 |
-1.404 |
OCS |
Carbonyl sulfide |
3.686 |
5.090 |
-1.404 |
HBr |
hydrogen bromide |
2.218 |
3.616 |
-1.397 |
H2S |
Hydrogen sulfide |
2.236 |
3.631 |
-1.394 |
CH3CCH |
propyne |
4.157 |
5.550 |
-1.393 |
CH3Cl |
Methyl chloride |
3.036 |
4.416 |
-1.380 |
C5H12 |
Pentane |
8.504 |
9.879 |
-1.375 |
C4H10O |
Methyl propyl ether |
7.492 |
8.860 |
-1.368 |
CH3COCH2CH3 |
2-Butanone |
6.841 |
8.190 |
-1.349 |
C4H2 |
Diacetylene |
5.464 |
6.811 |
-1.346 |
CF3Cl |
Methane, chlorotrifluoro- |
3.310 |
4.650 |
-1.340 |
C3H7OC3H7 |
di-n-propyl ether |
10.881 |
12.219 |
-1.338 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.562 |
7.880 |
-1.319 |
C3F8 |
perfluoropropane |
5.209 |
6.525 |
-1.315 |
CH2CO |
Ketene |
3.099 |
4.400 |
-1.301 |
CH2CHCH2CH3 |
1-Butene |
6.538 |
7.830 |
-1.292 |
CH3CH2COOH |
Propanoic Acid |
5.677 |
6.960 |
-1.284 |
C2H2 |
Acetylene |
2.213 |
3.487 |
-1.274 |
CH2CHCHO |
Acrolein |
5.122 |
6.379 |
-1.258 |
CHOCH2CH2CH3 |
Butanal |
6.926 |
8.180 |
-1.254 |
C2H5SC2H5 |
Diethyl sulfide |
9.310 |
10.549 |
-1.239 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.814 |
8.049 |
-1.236 |
HCl |
Hydrogen chloride |
1.293 |
2.515 |
-1.222 |
CH3CH2NH2 |
Ethylamine |
4.649 |
5.870 |
-1.221 |
C6H5CN |
phenyl cyanide |
10.763 |
11.981 |
-1.218 |
C3H8O3 |
1,2,3-Propanetriol |
6.654 |
7.860 |
-1.205 |
C3H7NO |
dimethylformamide |
6.611 |
7.809 |
-1.198 |
CH3CH(CH3)CH3 |
Isobutane |
6.814 |
8.009 |
-1.195 |
CH3SH |
Methanethiol |
3.993 |
5.186 |
-1.193 |
C4H10O |
1-Butanol |
7.379 |
8.570 |
-1.191 |
SiH4 |
Silane |
3.587 |
4.777 |
-1.191 |
CH3CH2CH2CH3 |
Butane |
6.839 |
8.020 |
-1.181 |
C12H10 |
biphenyl |
18.461 |
19.640 |
-1.180 |
O3 |
Ozone |
1.900 |
3.079 |
-1.180 |
C4H10O |
Ethoxy ethane |
7.558 |
8.730 |
-1.171 |
C4H8O2 |
Ethyl acetate |
7.462 |
8.620 |
-1.158 |
CH2CHCH3 |
Propene |
4.841 |
5.990 |
-1.148 |
C2H4 |
Ethylene |
3.041 |
4.188 |
-1.147 |
C3H5Cl |
1-Propene, 3-chloro- |
6.256 |
7.400 |
-1.145 |
C2H6O2 |
1,2-Ethanediol |
4.575 |
5.710 |
-1.135 |
SeF6 |
Selenium hexafluoride |
4.189 |
5.320 |
-1.131 |
CHF2Cl |
difluorochloromethane |
3.311 |
4.440 |
-1.129 |
N2H4 |
Hydrazine |
2.335 |
3.460 |
-1.125 |
C3H6 |
Cyclopropane |
4.519 |
5.640 |
-1.121 |
C3H7ONO |
Propyl nitrite |
7.387 |
8.500 |
-1.113 |
CH3CH2CHO |
Propanal |
5.265 |
6.350 |
-1.084 |
C2N2 |
Cyanogen |
3.943 |
5.015 |
-1.072 |
CH3COOH |
Acetic acid |
4.083 |
5.149 |
-1.066 |
PH3 |
Phosphine |
3.173 |
4.237 |
-1.064 |
C2H5CN |
ethyl cyanide |
5.176 |
6.240 |
-1.064 |
CH2CCH2 |
allene |
4.637 |
5.690 |
-1.053 |
HCOOC2H5 |
Ethyl formate |
5.828 |
6.880 |
-1.052 |
CH3COOCH3 |
methyl acetate |
5.760 |
6.811 |
-1.051 |
CH3CONH2 |
Acetamide |
4.623 |
5.670 |
-1.047 |
C2F6 |
hexafluoroethane |
3.624 |
4.668 |
-1.044 |
C4H8O2 |
1,4-Dioxane |
7.392 |
8.430 |
-1.038 |
CH3COCH3 |
Acetone |
5.240 |
6.270 |
-1.030 |
CH3NO2 |
Methane, nitro- |
3.782 |
4.800 |
-1.017 |
CF3CHF2 |
pentafluoroethane |
3.620 |
4.623 |
-1.003 |
CH3CH2OH |
Ethanol |
4.111 |
5.112 |
-1.001 |
CH3OCH3 |
Dimethyl ether |
4.164 |
5.160 |
-0.996 |
CHONH2 |
formamide |
3.106 |
4.080 |
-0.974 |
CHONH2 |
formamide |
3.106 |
4.080 |
-0.974 |
SO2 |
Sulfur dioxide |
2.909 |
3.882 |
-0.973 |
C3H7OH |
1-Propanol |
5.713 |
6.670 |
-0.957 |
C3H7OH |
1-Propanol |
5.722 |
6.670 |
-0.948 |
NO2 |
Nitrogen dioxide |
1.963 |
2.910 |
-0.948 |
C3H6O3 |
1,3,5-Trioxane |
6.075 |
7.020 |
-0.944 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.736 |
6.670 |
-0.934 |
CH3OCHO |
methyl formate |
4.120 |
5.050 |
-0.930 |
C2H4O |
Ethylene oxide |
3.504 |
4.431 |
-0.927 |
SF6 |
Sulfur Hexafluoride |
3.581 |
4.490 |
-0.909 |
SO3 |
Sulfur trioxide |
3.426 |
4.297 |
-0.871 |
N2O |
Nitrous oxide |
2.144 |
2.998 |
-0.854 |
F2SO |
Thionyl Fluoride |
3.091 |
3.927 |
-0.836 |
NF3 |
Nitrogen trifluoride |
1.992 |
2.810 |
-0.817 |
NH3 |
Ammonia |
1.290 |
2.103 |
-0.813 |
HCN |
Hydrogen cyanide |
1.781 |
2.593 |
-0.812 |
HCOOH |
Formic acid |
2.528 |
3.319 |
-0.791 |
CH3NH2 |
methyl amine |
2.966 |
3.754 |
-0.788 |
B2H6 |
Diborane |
4.328 |
5.115 |
-0.787 |
CF4 |
Carbon tetrafluoride |
2.048 |
2.824 |
-0.776 |
C3F6 |
hexafluoropropene |
5.080 |
5.838 |
-0.759 |
C2H6 |
Ethane |
3.469 |
4.226 |
-0.757 |
CH3OH |
Methyl alcohol |
2.454 |
3.210 |
-0.756 |
CH3NHCH3 |
Dimethylamine |
4.704 |
5.447 |
-0.743 |
CHF3 |
Methane, trifluoro- |
2.058 |
2.801 |
-0.743 |
CH3CN |
Acetonitrile |
3.538 |
4.280 |
-0.741 |
HCOOH |
Formic acid |
2.587 |
3.319 |
-0.733 |
H2CO |
Formaldehyde |
2.039 |
2.770 |
-0.731 |
C3H8 |
Propane |
5.191 |
5.921 |
-0.730 |
CH2F2 |
Methane, difluoro- |
2.047 |
2.761 |
-0.714 |
H2O |
Water |
0.805 |
1.501 |
-0.696 |
GeF4 |
Germanium tetrafluoride |
3.361 |
4.050 |
-0.689 |
N(CH3)3 |
Trimethylamine |
6.402 |
7.076 |
-0.673 |
C2H6 |
Ethane |
3.554 |
4.226 |
-0.673 |
BF3 |
Borane, trifluoro- |
1.751 |
2.420 |
-0.669 |
CO2 |
Carbon dioxide |
1.878 |
2.507 |
-0.629 |
C5H8 |
Spiropentane |
7.448 |
8.049 |
-0.601 |
C3H2N2 |
Malononitrile |
5.195 |
5.790 |
-0.595 |
C6F6 |
hexafluorobenzene |
8.987 |
9.580 |
-0.593 |
PF5 |
Phosphorus pentafluoride |
3.063 |
3.650 |
-0.586 |
CH3CHO |
Acetaldehyde |
3.696 |
4.278 |
-0.582 |
O2 |
Oxygen diatomic |
1.011 |
1.562 |
-0.551 |
C2H5F |
fluoroethane |
3.618 |
4.164 |
-0.546 |
CH3F |
Methyl fluoride |
2.006 |
2.540 |
-0.534 |
CH4 |
Methane |
1.928 |
2.448 |
-0.520 |
CO |
Carbon monoxide |
1.436 |
1.953 |
-0.517 |
N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
GeH4 |
Germane |
4.356 |
4.770 |
-0.414 |
F2 |
Fluorine diatomic |
0.748 |
1.160 |
-0.412 |
H2 |
Hydrogen diatomic |
0.396 |
0.787 |
-0.391 |
HF |
Hydrogen fluoride |
0.432 |
0.800 |
-0.368 |
C5H12 |
Butane, 2-methyl- |
8.434 |
8.770 |
-0.335 |
H2+ |
Hydrogen cation |
0.340 |
0.469 |
-0.129 |
C10H8 |
Azulene |
16.247 |
15.520 |
0.727 |
CaO |
Calcium monoxide |
10.512 |
2.841 |
7.671 |