species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.784 |
|
|
C60 |
Buckminsterfullerene |
74.654 |
79.000 |
-4.346 |
ClF3 |
Chlorine trifluoride |
3.174 |
7.483 |
-4.309 |
SiH3Cl |
chlorosilane |
5.149 |
9.113 |
-3.964 |
ClF3 |
Chlorine trifluoride |
3.559 |
7.483 |
-3.924 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.629 |
12.499 |
-3.870 |
CSe2 |
Carbon diselenide |
7.965 |
11.269 |
-3.304 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.769 |
10.000 |
-3.231 |
C6H5Br |
bromobenzene |
11.503 |
14.700 |
-3.196 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.837 |
10.000 |
-3.163 |
PBr3 |
Phosphorus tribromide |
11.252 |
14.380 |
-3.128 |
CHBr3 |
bromoform |
8.780 |
11.840 |
-3.060 |
CS2 |
Carbon disulfide |
6.020 |
8.749 |
-2.729 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.641 |
11.301 |
-2.659 |
PCl3 |
Phosphorus trichloride |
8.079 |
10.634 |
-2.554 |
AsCl3 |
Arsenous trichloride |
8.851 |
11.370 |
-2.519 |
BCl3 |
Borane, trichloro- |
6.185 |
8.700 |
-2.515 |
CH2Br2 |
dibromomethane |
6.205 |
8.680 |
-2.475 |
BBr3 |
Boron tribromide |
8.896 |
11.351 |
-2.455 |
Cl2CS |
Thiophosgene |
7.146 |
9.573 |
-2.426 |
GeCl4 |
Germanium Tetrachloride |
10.104 |
12.490 |
-2.387 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.953 |
10.260 |
-2.307 |
SiCl4 |
Silane, tetrachloro- |
9.029 |
11.269 |
-2.240 |
CCl4 |
Carbon tetrachloride |
7.784 |
10.002 |
-2.219 |
Br2 |
Bromine diatomic |
4.239 |
6.431 |
-2.192 |
As4 |
Arsenic tetramer |
15.152 |
17.293 |
-2.142 |
C16H10 |
Pyrene |
27.586 |
29.720 |
-2.134 |
CCl3CHO |
trichloroacetaldehyde |
8.372 |
10.500 |
-2.129 |
CH2CHCHCH2 |
1,3-Butadiene |
6.768 |
8.881 |
-2.113 |
C2H3Br |
vinyl bromide |
5.484 |
7.590 |
-2.106 |
HCCCl |
Chloroacetylene |
3.976 |
6.070 |
-2.094 |
CH2Cl2 |
Methylene chloride |
4.569 |
6.659 |
-2.090 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.074 |
10.120 |
-2.045 |
CFCl3 |
Trichloromonofluoromethane |
6.221 |
8.249 |
-2.028 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.880 |
17.886 |
-2.005 |
CHCl3 |
Chloroform |
6.147 |
8.129 |
-1.983 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.419 |
8.401 |
-1.981 |
C5H12O |
1-Pentanol |
9.602 |
11.581 |
-1.979 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.100 |
8.030 |
-1.931 |
CHClCCl2 |
Trichloroethylene |
7.825 |
9.751 |
-1.926 |
CHFCl2 |
fluorodichloromethane |
4.687 |
6.611 |
-1.924 |
Cl2 |
Chlorine diatomic |
2.723 |
4.610 |
-1.887 |
CH3CHBrCH3 |
i-propyl bromide |
7.730 |
9.600 |
-1.869 |
CCl2O |
Phosgene |
4.927 |
6.790 |
-1.863 |
BrCN |
Cyanogen bromide |
3.995 |
5.824 |
-1.829 |
H2Se |
Hydrogen selenide |
2.954 |
4.770 |
-1.816 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.348 |
8.150 |
-1.803 |
P |
Phosphorus atom |
1.866 |
3.630 |
-1.764 |
CH3Br |
methyl bromide |
3.869 |
5.610 |
-1.741 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.287 |
8.000 |
-1.713 |
C2H3Cl |
Ethene, chloro- |
4.708 |
6.410 |
-1.703 |
BeH2 |
beryllium dihydride |
2.650 |
4.340 |
-1.691 |
CF2Cl2 |
difluorodichloromethane |
4.696 |
6.370 |
-1.675 |
HBr |
hydrogen bromide |
1.943 |
3.616 |
-1.672 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.493 |
8.161 |
-1.667 |
P4 |
Phosphorus tetramer |
11.927 |
13.589 |
-1.662 |
CH2CHCHCH2 |
1,3-Butadiene |
7.230 |
8.881 |
-1.651 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.979 |
15.610 |
-1.631 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.203 |
7.830 |
-1.627 |
C14H10 |
Anthracene |
25.080 |
26.700 |
-1.620 |
CF3Br |
Bromotrifluoromethane |
4.036 |
5.650 |
-1.615 |
C2H4S |
Thiirane |
5.309 |
6.910 |
-1.601 |
CH3CH2Cl |
Ethyl chloride |
5.029 |
6.590 |
-1.560 |
C5H11Cl |
Pentane, 1-chloro- |
10.479 |
12.000 |
-1.521 |
N2O4 |
Dinitrogen tetroxide |
4.977 |
6.495 |
-1.518 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.987 |
6.499 |
-1.512 |
OCS |
Carbonyl sulfide |
3.591 |
5.090 |
-1.500 |
CH3SCH3 |
Dimethyl sulfide |
6.059 |
7.550 |
-1.491 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.529 |
8.000 |
-1.472 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.030 |
6.499 |
-1.469 |
C2H5Br |
Ethyl bromide |
5.824 |
7.280 |
-1.457 |
CH3CH2SH |
ethanethiol |
5.973 |
7.380 |
-1.406 |
PF3 |
Phosphorus trifluoride |
3.009 |
4.414 |
-1.406 |
C6H5CHO |
benzaldehyde |
11.397 |
12.800 |
-1.403 |
CF3Cl |
Methane, chlorotrifluoro- |
3.253 |
4.650 |
-1.397 |
CH3CH2CH2Br |
n-propyl bromide |
7.687 |
9.070 |
-1.383 |
C6H5OCH3 |
Anisole |
11.718 |
13.100 |
-1.382 |
C10H8 |
naphthalene |
16.047 |
17.400 |
-1.353 |
H2S |
Hydrogen sulfide |
2.280 |
3.631 |
-1.351 |
CH2ClCH2OH |
2-Chloroethanol |
5.537 |
6.880 |
-1.343 |
Cl |
Chlorine atom |
0.837 |
2.180 |
-1.343 |
CH3CH2SH |
ethanethiol |
6.039 |
7.380 |
-1.341 |
C5H5N |
Pyridine |
8.158 |
9.493 |
-1.335 |
C3F8 |
perfluoropropane |
5.197 |
6.525 |
-1.328 |
C6H5F |
Fluorobenzene |
8.894 |
10.200 |
-1.306 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.431 |
13.729 |
-1.298 |
C4H5N |
Pyrrole |
6.658 |
7.940 |
-1.282 |
C6H5OH |
phenol |
9.638 |
10.909 |
-1.271 |
AsH3 |
Arsine |
4.201 |
5.468 |
-1.267 |
O3 |
Ozone |
1.815 |
3.079 |
-1.265 |
CH3Cl |
Methyl chloride |
3.152 |
4.416 |
-1.264 |
C6H5Cl |
chlorobenzene |
10.598 |
11.861 |
-1.263 |
CH2FCl |
fluorochloromethane |
3.247 |
4.509 |
-1.262 |
C3H4N2 |
1H-Pyrazole |
5.974 |
7.230 |
-1.256 |
C5H12 |
Propane, 2,2-dimethyl- |
8.999 |
10.240 |
-1.241 |
C6H4O2 |
parabenzoquinone |
9.997 |
11.229 |
-1.232 |
C4H4O |
Furan |
6.003 |
7.230 |
-1.227 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.671 |
9.879 |
-1.209 |
HCl |
Hydrogen chloride |
1.316 |
2.515 |
-1.198 |
CH3CH2CH2CN |
Butanenitrile |
7.202 |
8.400 |
-1.198 |
C2H8N2 |
Ethylenediamine |
6.012 |
7.200 |
-1.189 |
CHCCH2CH3 |
1-Butyne |
6.258 |
7.410 |
-1.152 |
CH2CO |
Ketene |
3.248 |
4.400 |
-1.151 |
C6H5CHCH2 |
Styrene |
13.258 |
14.409 |
-1.151 |
CHF2Cl |
difluorochloromethane |
3.289 |
4.440 |
-1.151 |
C2H6O2S |
Dimethyl sulfone |
7.253 |
8.401 |
-1.148 |
C4H4S |
Thiophene |
7.880 |
9.010 |
-1.129 |
CH3CCH |
propyne |
4.423 |
5.550 |
-1.127 |
C3H4N2 |
1H-Imidazole |
5.990 |
7.090 |
-1.100 |
C6H15N |
triethylamine |
12.280 |
13.380 |
-1.100 |
C2F6 |
hexafluoroethane |
3.576 |
4.668 |
-1.092 |
C6H6 |
Benzene |
8.868 |
9.959 |
-1.091 |
C6H12 |
Cyclohexane |
9.909 |
11.000 |
-1.091 |
Ar |
Argon atom |
0.587 |
1.664 |
-1.077 |
CH2CHCHO |
Acrolein |
5.304 |
6.379 |
-1.075 |
C2H2 |
Acetylene |
2.425 |
3.487 |
-1.061 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.709 |
7.769 |
-1.061 |
C9H20 |
Nonane |
16.316 |
17.370 |
-1.055 |
SO2 |
Sulfur dioxide |
2.829 |
3.882 |
-1.054 |
CH3SH |
Methanethiol |
4.136 |
5.186 |
-1.051 |
NH2CH2CH2CH3 |
1-Propanamine |
6.652 |
7.700 |
-1.048 |
CF3CHF2 |
pentafluoroethane |
3.592 |
4.623 |
-1.031 |
NO2 |
Nitrogen dioxide |
1.893 |
2.910 |
-1.018 |
C6H12 |
hex-1-ene |
10.633 |
11.650 |
-1.017 |
C2N2 |
Cyanogen |
4.003 |
5.015 |
-1.012 |
C6H10 |
1-Hexyne |
9.908 |
10.900 |
-0.993 |
N2 |
Nitrogen diatomic |
0.718 |
1.710 |
-0.992 |
CH3CH2COOH |
Propanoic Acid |
5.971 |
6.960 |
-0.990 |
N2H4 |
Hydrazine |
2.475 |
3.460 |
-0.985 |
C5H10 |
2-Pentene, (E)- |
8.858 |
9.839 |
-0.981 |
C5H8O |
Cyclopentanone |
8.270 |
9.250 |
-0.979 |
C6H10O |
cyclohexanone |
10.085 |
11.061 |
-0.975 |
C5H10O |
3-Pentanone |
8.957 |
9.930 |
-0.973 |
C4H6O2 |
2,3-Butanedione |
7.232 |
8.201 |
-0.968 |
SeF6 |
Selenium hexafluoride |
4.359 |
5.320 |
-0.961 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.043 |
8.000 |
-0.957 |
CH2CHCHO |
Acrolein |
5.428 |
6.379 |
-0.952 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.599 |
4.549 |
-0.951 |
C10H22 |
Decane |
18.153 |
19.100 |
-0.947 |
CH2CHCH2CH2CH3 |
1-pentene |
8.705 |
9.650 |
-0.945 |
CH3COCH2CH3 |
2-Butanone |
7.249 |
8.190 |
-0.941 |
C6H12 |
Cyclohexane |
10.059 |
11.000 |
-0.941 |
CH3NO2 |
Methane, nitro- |
3.876 |
4.800 |
-0.924 |
CH3CH2NH2 |
Ethylamine |
4.946 |
5.870 |
-0.924 |
C6H5NO2 |
Nitrobenzene |
11.338 |
12.259 |
-0.921 |
C2H4 |
Ethylene |
3.270 |
4.188 |
-0.918 |
N2O |
Nitrous oxide |
2.084 |
2.998 |
-0.913 |
C2H6O2 |
1,2-Ethanediol |
4.801 |
5.710 |
-0.909 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.061 |
7.969 |
-0.909 |
C5H10 |
Cyclopentane |
8.263 |
9.170 |
-0.906 |
CH3CCCH3 |
2-Butyne |
6.578 |
7.480 |
-0.902 |
CHOCHCHCH3 |
2-Butenal |
7.598 |
8.500 |
-0.902 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.152 |
8.049 |
-0.898 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.984 |
7.880 |
-0.896 |
C3H7NO |
dimethylformamide |
6.915 |
7.809 |
-0.894 |
C4H10O |
Methyl propyl ether |
7.972 |
8.860 |
-0.888 |
C5H10O |
2-Pentanone |
9.045 |
9.930 |
-0.885 |
CH3COOH |
Acetic acid |
4.264 |
5.149 |
-0.885 |
C4H2 |
Diacetylene |
5.936 |
6.811 |
-0.875 |
CHOCH2CH2CH3 |
Butanal |
7.313 |
8.180 |
-0.867 |
C3H8O2 |
Methane, dimethoxy- |
6.837 |
7.700 |
-0.862 |
NF3 |
Nitrogen trifluoride |
1.948 |
2.810 |
-0.861 |
CF4 |
Carbon tetrafluoride |
1.964 |
2.824 |
-0.860 |
F2SO |
Thionyl Fluoride |
3.070 |
3.927 |
-0.857 |
Si2H6 |
disilane |
8.553 |
9.410 |
-0.856 |
C5H12O |
Propane, 1-ethoxy- |
9.827 |
10.680 |
-0.852 |
SO3 |
Sulfur trioxide |
3.445 |
4.297 |
-0.852 |
SF6 |
Sulfur Hexafluoride |
3.641 |
4.490 |
-0.849 |
CH2CHCH2CH2CH3 |
1-pentene |
8.809 |
9.650 |
-0.841 |
C3H8O3 |
1,2,3-Propanetriol |
7.019 |
7.860 |
-0.841 |
C2H5CN |
ethyl cyanide |
5.402 |
6.240 |
-0.838 |
CH2CHCH2CH3 |
1-Butene |
6.995 |
7.830 |
-0.836 |
C3H6 |
Cyclopropane |
4.807 |
5.640 |
-0.833 |
CH2CHCH3 |
Propene |
5.164 |
5.990 |
-0.826 |
C5H12 |
Pentane |
9.056 |
9.879 |
-0.824 |
CHONH2 |
formamide |
3.259 |
4.080 |
-0.820 |
CHONH2 |
formamide |
3.259 |
4.080 |
-0.820 |
C5H11N |
Piperidine |
9.499 |
10.320 |
-0.820 |
CHF3 |
Methane, trifluoro- |
1.997 |
2.801 |
-0.804 |
CH3CH2CHO |
Propanal |
5.547 |
6.350 |
-0.803 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.599 |
4.400 |
-0.801 |
CH3CH2OH |
Ethanol |
4.324 |
5.112 |
-0.788 |
B |
Boron atom |
2.248 |
3.030 |
-0.782 |
C2H4O |
Ethylene oxide |
3.653 |
4.431 |
-0.778 |
C6H14 |
Hexane |
10.857 |
11.630 |
-0.773 |
CH3CONH2 |
Acetamide |
4.900 |
5.670 |
-0.770 |
CH3COOCH3 |
methyl acetate |
6.046 |
6.811 |
-0.765 |
CH3OCH3 |
Dimethyl ether |
4.397 |
5.160 |
-0.763 |
C4H10O |
2-Butanol, (.+/-.)- |
7.807 |
8.570 |
-0.763 |
C3H5Cl |
1-Propene, 3-chloro- |
6.645 |
7.400 |
-0.755 |
C8H18 |
Octane |
14.485 |
15.239 |
-0.755 |
CH3OCHO |
methyl formate |
4.296 |
5.050 |
-0.755 |
C4H10O |
1-Butanol |
7.817 |
8.570 |
-0.753 |
HCOOC2H5 |
Ethyl formate |
6.128 |
6.880 |
-0.752 |
CH2F2 |
Methane, difluoro- |
2.009 |
2.761 |
-0.751 |
C4H5N |
(E)-2-Butenenitrile |
7.458 |
8.201 |
-0.743 |
CH3CH2CH2CH3 |
Butane |
7.279 |
8.020 |
-0.740 |
CH3CH(CH3)CH3 |
Isobutane |
7.272 |
8.009 |
-0.738 |
C5H11N |
Piperidine |
9.588 |
10.320 |
-0.732 |
CH2CCH2 |
allene |
4.959 |
5.690 |
-0.731 |
C4H8O2 |
Ethyl acetate |
7.891 |
8.620 |
-0.729 |
C3H7OC3H7 |
di-n-propyl ether |
11.491 |
12.219 |
-0.728 |
HCN |
Hydrogen cyanide |
1.869 |
2.593 |
-0.724 |
C3F6 |
hexafluoropropene |
5.114 |
5.838 |
-0.724 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.161 |
7.880 |
-0.720 |
HCOOH |
Formic acid |
2.600 |
3.319 |
-0.719 |
CH3COCH3 |
Acetone |
5.555 |
6.270 |
-0.715 |
GeF4 |
Germanium tetrafluoride |
3.338 |
4.050 |
-0.711 |
NH3 |
Ammonia |
1.393 |
2.103 |
-0.710 |
C7H16 |
heptane |
12.662 |
13.371 |
-0.709 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.882 |
9.591 |
-0.708 |
PH3 |
Phosphine |
3.539 |
4.237 |
-0.698 |
SiH4 |
Silane |
4.084 |
4.777 |
-0.694 |
H2CO |
Formaldehyde |
2.091 |
2.770 |
-0.679 |
C4H10O |
Ethoxy ethane |
8.051 |
8.730 |
-0.678 |
C2H5SC2H5 |
Diethyl sulfide |
9.882 |
10.549 |
-0.667 |
HCOOH |
Formic acid |
2.653 |
3.319 |
-0.666 |
H2O |
Water |
0.838 |
1.501 |
-0.663 |
CH3OH |
Methyl alcohol |
2.547 |
3.210 |
-0.663 |
C3H6O3 |
1,3,5-Trioxane |
6.363 |
7.020 |
-0.657 |
C3H7ONO |
Propyl nitrite |
7.853 |
8.500 |
-0.647 |
O2 |
Oxygen diatomic |
0.919 |
1.562 |
-0.642 |
CO2 |
Carbon dioxide |
1.872 |
2.507 |
-0.635 |
CH3NH2 |
methyl amine |
3.119 |
3.754 |
-0.634 |
NO |
Nitric oxide |
1.065 |
1.698 |
-0.633 |
C3H7OH |
1-Propanol |
6.038 |
6.670 |
-0.631 |
CH3CN |
Acetonitrile |
3.653 |
4.280 |
-0.627 |
C3H7OH |
1-Propanol |
6.048 |
6.670 |
-0.622 |
BF3 |
Borane, trifluoro- |
1.804 |
2.420 |
-0.616 |
C6H5CN |
phenyl cyanide |
11.374 |
11.981 |
-0.607 |
C3H7OC3H7 |
di-n-propyl ether |
11.616 |
12.219 |
-0.604 |
C4H8O2 |
1,4-Dioxane |
7.834 |
8.430 |
-0.597 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.095 |
6.670 |
-0.575 |
C3H7ONO |
Propyl nitrite |
7.936 |
8.500 |
-0.564 |
SiF4 |
Silicon tetrafluoride |
2.761 |
3.319 |
-0.559 |
PF5 |
Phosphorus pentafluoride |
3.104 |
3.650 |
-0.546 |
F2 |
Fluorine diatomic |
0.627 |
1.160 |
-0.533 |
C2H6 |
Ethane |
3.695 |
4.226 |
-0.531 |
FCN |
Cyanogen fluoride |
2.021 |
2.550 |
-0.529 |
CH3F |
Methyl fluoride |
2.022 |
2.540 |
-0.518 |
CO |
Carbon monoxide |
1.456 |
1.953 |
-0.497 |
C10H16 |
adamantane |
15.445 |
15.930 |
-0.485 |
N2 |
Nitrogen diatomic |
1.232 |
1.710 |
-0.478 |
CH3NHCH3 |
Dimethylamine |
4.974 |
5.447 |
-0.473 |
C2H6 |
Ethane |
3.763 |
4.226 |
-0.463 |
C3H2N2 |
Malononitrile |
5.340 |
5.790 |
-0.450 |
B2H6 |
Diborane |
4.682 |
5.115 |
-0.434 |
CH4 |
Methane |
2.032 |
2.448 |
-0.416 |
HF |
Hydrogen fluoride |
0.392 |
0.800 |
-0.408 |
C2H5F |
fluoroethane |
3.756 |
4.164 |
-0.408 |
C3H8 |
Propane |
5.519 |
5.921 |
-0.402 |
CH3CHO |
Acetaldehyde |
3.894 |
4.278 |
-0.384 |
C6F6 |
hexafluorobenzene |
9.240 |
9.580 |
-0.340 |
HD |
Deuterium hydride |
0.455 |
0.791 |
-0.335 |
H2 |
Hydrogen diatomic |
0.455 |
0.787 |
-0.332 |
D2 |
Deuterium diatomic |
0.455 |
0.783 |
-0.328 |
GeH4 |
Germane |
4.520 |
4.770 |
-0.250 |
N(CH3)3 |
Trimethylamine |
6.839 |
7.076 |
-0.237 |
CO |
Carbon monoxide |
1.760 |
1.953 |
-0.193 |
H2+ |
Hydrogen cation |
0.354 |
0.469 |
-0.115 |
C5H8 |
Spiropentane |
7.981 |
8.049 |
-0.068 |
C12H10 |
biphenyl |
19.647 |
19.640 |
0.007 |
C5H12 |
Butane, 2-methyl- |
8.988 |
8.770 |
0.218 |
B3N3H6 |
borazine |
8.441 |
8.000 |
0.440 |
C24H12 |
Coronene |
43.114 |
42.499 |
0.614 |
C10H8 |
Azulene |
17.412 |
15.520 |
1.892 |
CaO |
Calcium monoxide |
8.449 |
2.841 |
5.609 |