species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.436 |
|
|
C60 |
Buckminsterfullerene |
72.157 |
79.000 |
-6.843 |
ClF3 |
Chlorine trifluoride |
2.926 |
7.483 |
-4.557 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.320 |
12.499 |
-4.179 |
SiH3Cl |
chlorosilane |
4.995 |
9.113 |
-4.118 |
ClF3 |
Chlorine trifluoride |
3.432 |
7.483 |
-4.051 |
PBr3 |
Phosphorus tribromide |
10.742 |
14.380 |
-3.638 |
C6H5Br |
bromobenzene |
11.130 |
14.700 |
-3.570 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.548 |
10.000 |
-3.452 |
CHBr3 |
bromoform |
8.403 |
11.840 |
-3.437 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.610 |
10.000 |
-3.390 |
CSe2 |
Carbon diselenide |
7.923 |
11.269 |
-3.346 |
C16H10 |
Pyrene |
26.529 |
29.720 |
-3.191 |
Li |
Lithium atom |
21.317 |
24.330 |
-3.013 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.336 |
11.301 |
-2.965 |
GeCl4 |
Germanium Tetrachloride |
9.562 |
12.490 |
-2.928 |
PCl3 |
Phosphorus trichloride |
7.722 |
10.634 |
-2.912 |
AsCl3 |
Arsenous trichloride |
8.467 |
11.370 |
-2.903 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.085 |
17.886 |
-2.801 |
CS2 |
Carbon disulfide |
5.980 |
8.749 |
-2.769 |
BBr3 |
Boron tribromide |
8.587 |
11.351 |
-2.764 |
BCl3 |
Borane, trichloro- |
5.961 |
8.700 |
-2.739 |
CH2Br2 |
dibromomethane |
5.994 |
8.680 |
-2.686 |
Cl2CS |
Thiophosgene |
6.910 |
9.573 |
-2.663 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.613 |
10.260 |
-2.648 |
SiCl4 |
Silane, tetrachloro- |
8.638 |
11.269 |
-2.632 |
C14H10 |
Anthracene |
24.076 |
26.700 |
-2.624 |
Na |
Sodium atom |
21.520 |
24.110 |
-2.590 |
CCl3CHO |
trichloroacetaldehyde |
7.911 |
10.500 |
-2.590 |
CCl4 |
Carbon tetrachloride |
7.446 |
10.002 |
-2.556 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.743 |
10.120 |
-2.376 |
C5H12O |
1-Pentanol |
9.227 |
11.581 |
-2.354 |
CH2CHCHCH2 |
1,3-Butadiene |
6.555 |
8.881 |
-2.326 |
As4 |
Arsenic tetramer |
14.968 |
17.293 |
-2.326 |
CFCl3 |
Trichloromonofluoromethane |
5.947 |
8.249 |
-2.302 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.122 |
8.401 |
-2.278 |
C2H3Br |
vinyl bromide |
5.342 |
7.590 |
-2.248 |
CH2Cl2 |
Methylene chloride |
4.418 |
6.659 |
-2.241 |
CHCl3 |
Chloroform |
5.896 |
8.129 |
-2.233 |
Br2 |
Bromine diatomic |
4.204 |
6.431 |
-2.227 |
CHClCCl2 |
Trichloroethylene |
7.550 |
9.751 |
-2.200 |
HCCCl |
Chloroacetylene |
3.891 |
6.070 |
-2.178 |
CH3CHBrCH3 |
i-propyl bromide |
7.465 |
9.600 |
-2.135 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.483 |
15.610 |
-2.127 |
CHFCl2 |
fluorodichloromethane |
4.488 |
6.611 |
-2.123 |
BrCN |
Cyanogen bromide |
3.876 |
5.824 |
-1.948 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.078 |
8.000 |
-1.923 |
Cl2 |
Chlorine diatomic |
2.692 |
4.610 |
-1.918 |
C5H11Cl |
Pentane, 1-chloro- |
10.086 |
12.000 |
-1.914 |
C10H8 |
naphthalene |
15.503 |
17.400 |
-1.897 |
CF2Cl2 |
difluorodichloromethane |
4.479 |
6.370 |
-1.892 |
N2O4 |
Dinitrogen tetroxide |
4.629 |
6.495 |
-1.866 |
H2Se |
Hydrogen selenide |
2.910 |
4.770 |
-1.860 |
C6H5CHO |
benzaldehyde |
10.946 |
12.800 |
-1.854 |
C6H5OCH3 |
Anisole |
11.260 |
13.100 |
-1.840 |
P4 |
Phosphorus tetramer |
11.749 |
13.589 |
-1.840 |
C2H3Cl |
Ethene, chloro- |
4.586 |
6.410 |
-1.825 |
CH3Br |
methyl bromide |
3.793 |
5.610 |
-1.817 |
CF3Br |
Bromotrifluoromethane |
3.844 |
5.650 |
-1.806 |
BeH2 |
beryllium dihydride |
2.553 |
4.340 |
-1.787 |
P |
Phosphorus atom |
1.876 |
3.630 |
-1.754 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.987 |
13.729 |
-1.742 |
C2H4S |
Thiirane |
5.193 |
6.910 |
-1.716 |
CH3CH2Cl |
Ethyl chloride |
4.876 |
6.590 |
-1.714 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.792 |
6.499 |
-1.707 |
HBr |
hydrogen bromide |
1.920 |
3.616 |
-1.696 |
CH3SCH3 |
Dimethyl sulfide |
5.886 |
7.550 |
-1.664 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.836 |
6.499 |
-1.663 |
C9H20 |
Nonane |
15.708 |
17.370 |
-1.662 |
C3F8 |
perfluoropropane |
4.871 |
6.525 |
-1.654 |
C6H15N |
triethylamine |
11.732 |
13.380 |
-1.648 |
CH3CH2CH2Br |
n-propyl bromide |
7.428 |
9.070 |
-1.642 |
C6H5CHCH2 |
Styrene |
12.768 |
14.409 |
-1.641 |
C10H22 |
Decane |
17.465 |
19.100 |
-1.634 |
C2H5Br |
Ethyl bromide |
5.649 |
7.280 |
-1.631 |
C6H4O2 |
parabenzoquinone |
9.623 |
11.229 |
-1.607 |
C6H5Cl |
chlorobenzene |
10.260 |
11.861 |
-1.601 |
C6H5OH |
phenol |
9.310 |
10.909 |
-1.599 |
C6H5F |
Fluorobenzene |
8.610 |
10.200 |
-1.590 |
C5H5N |
Pyridine |
7.913 |
9.493 |
-1.580 |
CH3CH2SH |
ethanethiol |
5.804 |
7.380 |
-1.576 |
C2H6O2S |
Dimethyl sulfone |
6.836 |
8.401 |
-1.565 |
CF3Cl |
Methane, chlorotrifluoro- |
3.091 |
4.650 |
-1.559 |
OCS |
Carbonyl sulfide |
3.532 |
5.090 |
-1.558 |
CH2ClCH2OH |
2-Chloroethanol |
5.325 |
6.880 |
-1.555 |
PF3 |
Phosphorus trifluoride |
2.869 |
4.414 |
-1.545 |
C5H12 |
Propane, 2,2-dimethyl- |
8.698 |
10.240 |
-1.542 |
CH3CH2SH |
ethanethiol |
5.855 |
7.380 |
-1.525 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.359 |
9.879 |
-1.520 |
C6H5NH2 |
aniline |
10.082 |
11.581 |
-1.498 |
C4H5N |
Pyrrole |
6.465 |
7.940 |
-1.475 |
C2H8N2 |
Ethylenediamine |
5.738 |
7.200 |
-1.462 |
C3H4N2 |
1H-Pyrazole |
5.773 |
7.230 |
-1.457 |
CH3CH2CH2CN |
Butanenitrile |
6.958 |
8.400 |
-1.442 |
C3H8O2 |
Methane, dimethoxy- |
6.286 |
7.700 |
-1.414 |
C4H4O |
Furan |
5.820 |
7.230 |
-1.410 |
C6H12 |
Cyclohexane |
9.594 |
11.000 |
-1.406 |
H2S |
Hydrogen sulfide |
2.242 |
3.631 |
-1.389 |
C6H5NO2 |
Nitrobenzene |
10.875 |
12.259 |
-1.384 |
CH2FCl |
fluorochloromethane |
3.127 |
4.509 |
-1.383 |
C6H12 |
hex-1-ene |
10.268 |
11.650 |
-1.382 |
C6H10O |
cyclohexanone |
9.694 |
11.061 |
-1.367 |
CHCCH2CH3 |
1-Butyne |
6.058 |
7.410 |
-1.352 |
Cl |
Chlorine atom |
0.834 |
2.180 |
-1.346 |
C6H10 |
1-Hexyne |
9.557 |
10.900 |
-1.344 |
C4H4S |
Thiophene |
7.669 |
9.010 |
-1.341 |
AsH3 |
Arsine |
4.127 |
5.468 |
-1.341 |
SeF6 |
Selenium hexafluoride |
3.981 |
5.320 |
-1.339 |
C5H10O |
3-Pentanone |
8.594 |
9.930 |
-1.336 |
C6H6 |
Benzene |
8.624 |
9.959 |
-1.335 |
CH3Cl |
Methyl chloride |
3.082 |
4.416 |
-1.334 |
C24H12 |
Coronene |
41.174 |
42.499 |
-1.325 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.447 |
7.769 |
-1.323 |
C2F6 |
hexafluoroethane |
3.354 |
4.668 |
-1.314 |
C3H4N2 |
1H-Imidazole |
5.779 |
7.090 |
-1.311 |
C6H5CH3 |
toluene |
10.557 |
11.861 |
-1.303 |
NH2CH2CH2CH3 |
1-Propanamine |
6.397 |
7.700 |
-1.303 |
CHF2Cl |
difluorochloromethane |
3.137 |
4.440 |
-1.303 |
O3 |
Ozone |
1.784 |
3.079 |
-1.296 |
C4H6O2 |
2,3-Butanedione |
6.906 |
8.201 |
-1.294 |
C5H8O |
Cyclopentanone |
7.963 |
9.250 |
-1.287 |
C8H18 |
Octane |
13.955 |
15.239 |
-1.284 |
CH2CHCHO |
Acrolein |
5.102 |
6.379 |
-1.278 |
C5H10 |
2-Pentene, (E)- |
8.564 |
9.839 |
-1.276 |
C6H12 |
Cyclohexane |
9.728 |
11.000 |
-1.272 |
C5H12O |
Propane, 1-ethoxy- |
9.412 |
10.680 |
-1.268 |
CH3CH2COOH |
Propanoic Acid |
5.700 |
6.960 |
-1.260 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.711 |
7.969 |
-1.259 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.744 |
8.000 |
-1.257 |
CH3CCH |
propyne |
4.298 |
5.550 |
-1.252 |
C5H10O |
2-Pentanone |
8.681 |
9.930 |
-1.249 |
CF3CHF2 |
pentafluoroethane |
3.379 |
4.623 |
-1.244 |
CH3COCH2CH3 |
2-Butanone |
6.953 |
8.190 |
-1.237 |
CH2CO |
Ketene |
3.172 |
4.400 |
-1.227 |
C4H10O |
Methyl propyl ether |
7.639 |
8.860 |
-1.221 |
CH2CHCH2CH2CH3 |
1-pentene |
8.430 |
9.650 |
-1.220 |
HCl |
Hydrogen chloride |
1.296 |
2.515 |
-1.218 |
C3H7NO |
dimethylformamide |
6.593 |
7.809 |
-1.216 |
CHOCHCHCH3 |
2-Butenal |
7.286 |
8.500 |
-1.214 |
C3H8O3 |
1,2,3-Propanetriol |
6.654 |
7.860 |
-1.205 |
C3H7OC3H7 |
di-n-propyl ether |
11.020 |
12.219 |
-1.200 |
C5H11N |
Piperidine |
9.129 |
10.320 |
-1.191 |
C5H10 |
Cyclopentane |
8.003 |
9.170 |
-1.167 |
C7H16 |
heptane |
12.211 |
13.371 |
-1.160 |
CHOCH2CH2CH3 |
Butanal |
7.020 |
8.180 |
-1.159 |
C6H14 |
Hexane |
10.477 |
11.630 |
-1.153 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.403 |
4.549 |
-1.147 |
SF6 |
Sulfur Hexafluoride |
3.344 |
4.490 |
-1.146 |
CH3SH |
Methanethiol |
4.041 |
5.186 |
-1.145 |
SO2 |
Sulfur dioxide |
2.737 |
3.882 |
-1.145 |
CH2CHCHO |
Acrolein |
5.238 |
6.379 |
-1.141 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.911 |
8.049 |
-1.138 |
CH3CH2NH2 |
Ethylamine |
4.736 |
5.870 |
-1.134 |
C3H7ONO |
Propyl nitrite |
7.371 |
8.500 |
-1.128 |
CH2CHCH2CH2CH3 |
1-pentene |
8.522 |
9.650 |
-1.128 |
C5H12 |
Pentane |
8.754 |
9.879 |
-1.126 |
C5H11N |
Piperidine |
9.211 |
10.320 |
-1.109 |
N2H4 |
Hydrazine |
2.355 |
3.460 |
-1.105 |
C4H8O2 |
Ethyl acetate |
7.516 |
8.620 |
-1.104 |
C2H2 |
Acetylene |
2.391 |
3.487 |
-1.096 |
C3H7OC3H7 |
di-n-propyl ether |
11.128 |
12.219 |
-1.091 |
CH3COOH |
Acetic acid |
4.062 |
5.149 |
-1.088 |
Si2H6 |
disilane |
8.329 |
9.410 |
-1.081 |
CH3NO2 |
Methane, nitro- |
3.719 |
4.800 |
-1.081 |
Ar |
Argon atom |
0.585 |
1.664 |
-1.079 |
C4H10O |
2-Butanol, (.+/-.)- |
7.491 |
8.570 |
-1.078 |
CH3COOCH3 |
methyl acetate |
5.737 |
6.811 |
-1.074 |
C4H2 |
Diacetylene |
5.755 |
6.811 |
-1.056 |
C4H10O |
1-Butanol |
7.515 |
8.570 |
-1.054 |
C3H7ONO |
Propyl nitrite |
7.448 |
8.500 |
-1.051 |
CH2CHCH2CH3 |
1-Butene |
6.782 |
7.830 |
-1.048 |
NO2 |
Nitrogen dioxide |
1.864 |
2.910 |
-1.046 |
HCOOC2H5 |
Ethyl formate |
5.840 |
6.880 |
-1.040 |
SO3 |
Sulfur trioxide |
3.267 |
4.297 |
-1.030 |
F2SO |
Thionyl Fluoride |
2.899 |
3.927 |
-1.028 |
CH3CH2CHO |
Propanal |
5.326 |
6.350 |
-1.023 |
C4H10O |
Ethoxy ethane |
7.706 |
8.730 |
-1.023 |
C10H16 |
adamantane |
14.906 |
15.930 |
-1.023 |
C3F6 |
hexafluoropropene |
4.820 |
5.838 |
-1.019 |
C4H5N |
(E)-2-Butenenitrile |
7.182 |
8.201 |
-1.019 |
CH3CONH2 |
Acetamide |
4.651 |
5.670 |
-1.018 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.574 |
9.591 |
-1.017 |
NF3 |
Nitrogen trifluoride |
1.794 |
2.810 |
-1.016 |
C2H5SC2H5 |
Diethyl sulfide |
9.537 |
10.549 |
-1.012 |
C2H5CN |
ethyl cyanide |
5.231 |
6.240 |
-1.009 |
C6H5CN |
phenyl cyanide |
10.972 |
11.981 |
-1.009 |
CHONH2 |
formamide |
3.073 |
4.080 |
-1.007 |
CHONH2 |
formamide |
3.073 |
4.080 |
-1.007 |
GeF4 |
Germanium tetrafluoride |
3.055 |
4.050 |
-0.995 |
C4H8O2 |
1,4-Dioxane |
7.439 |
8.430 |
-0.992 |
C3H5Cl |
1-Propene, 3-chloro- |
6.410 |
7.400 |
-0.990 |
C3H6O3 |
1,3,5-Trioxane |
6.033 |
7.020 |
-0.987 |
C2H4 |
Ethylene |
3.210 |
4.188 |
-0.978 |
CF4 |
Carbon tetrafluoride |
1.850 |
2.824 |
-0.975 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.428 |
4.400 |
-0.971 |
CH3CH2CH2CH3 |
Butane |
7.049 |
8.020 |
-0.971 |
CH2CHCH3 |
Propene |
5.025 |
5.990 |
-0.964 |
N2O |
Nitrous oxide |
2.041 |
2.998 |
-0.957 |
C3H6 |
Cyclopropane |
4.683 |
5.640 |
-0.957 |
CH3CH2OH |
Ethanol |
4.156 |
5.112 |
-0.956 |
CH3OCH3 |
Dimethyl ether |
4.206 |
5.160 |
-0.954 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.930 |
7.880 |
-0.951 |
CH3COCH3 |
Acetone |
5.325 |
6.270 |
-0.945 |
CHF3 |
Methane, trifluoro- |
1.886 |
2.801 |
-0.914 |
C2H4O |
Ethylene oxide |
3.524 |
4.431 |
-0.907 |
C3H7OH |
1-Propanol |
5.811 |
6.670 |
-0.859 |
HCOOH |
Formic acid |
2.463 |
3.319 |
-0.856 |
C3H7OH |
1-Propanol |
5.818 |
6.670 |
-0.851 |
CH2F2 |
Methane, difluoro- |
1.913 |
2.761 |
-0.848 |
CH2CCH2 |
allene |
4.858 |
5.690 |
-0.832 |
HCOOH |
Formic acid |
2.504 |
3.319 |
-0.816 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.856 |
6.670 |
-0.814 |
C12H10 |
biphenyl |
18.841 |
19.640 |
-0.799 |
C6F6 |
hexafluorobenzene |
8.785 |
9.580 |
-0.795 |
SiH4 |
Silane |
3.992 |
4.777 |
-0.786 |
PF5 |
Phosphorus pentafluoride |
2.871 |
3.650 |
-0.778 |
B |
Boron atom |
2.258 |
3.030 |
-0.772 |
NH3 |
Ammonia |
1.331 |
2.103 |
-0.771 |
PH3 |
Phosphine |
3.473 |
4.237 |
-0.763 |
CH3OH |
Methyl alcohol |
2.447 |
3.210 |
-0.763 |
H2CO |
Formaldehyde |
2.008 |
2.770 |
-0.761 |
HCN |
Hydrogen cyanide |
1.833 |
2.593 |
-0.761 |
SiF4 |
Silicon tetrafluoride |
2.560 |
3.319 |
-0.759 |
CH3NH2 |
methyl amine |
3.003 |
3.754 |
-0.751 |
CH3CN |
Acetonitrile |
3.547 |
4.280 |
-0.732 |
O2 |
Oxygen diatomic |
0.846 |
1.562 |
-0.715 |
H2O |
Water |
0.800 |
1.501 |
-0.701 |
CO2 |
Carbon dioxide |
1.811 |
2.507 |
-0.697 |
CH3NHCH3 |
Dimethylamine |
4.777 |
5.447 |
-0.670 |
O2 |
Oxygen diatomic |
0.915 |
1.562 |
-0.647 |
NO |
Nitric oxide |
1.051 |
1.698 |
-0.647 |
C2H6 |
Ethane |
3.601 |
4.226 |
-0.625 |
C3H2N2 |
Malononitrile |
5.165 |
5.790 |
-0.625 |
FCN |
Cyanogen fluoride |
1.954 |
2.550 |
-0.596 |
CH3F |
Methyl fluoride |
1.948 |
2.540 |
-0.592 |
C3H8 |
Propane |
5.357 |
5.921 |
-0.565 |
C2H6 |
Ethane |
3.666 |
4.226 |
-0.560 |
CH3CHO |
Acetaldehyde |
3.728 |
4.278 |
-0.550 |
C2H5F |
fluoroethane |
3.616 |
4.164 |
-0.548 |
B2H6 |
Diborane |
4.578 |
5.115 |
-0.537 |
F2 |
Fluorine diatomic |
0.625 |
1.160 |
-0.535 |
N(CH3)3 |
Trimethylamine |
6.550 |
7.076 |
-0.526 |
CO |
Carbon monoxide |
1.432 |
1.953 |
-0.521 |
N2 |
Nitrogen diatomic |
1.218 |
1.710 |
-0.492 |
CH4 |
Methane |
1.987 |
2.448 |
-0.461 |
HF |
Hydrogen fluoride |
0.377 |
0.800 |
-0.423 |
GeH4 |
Germane |
4.409 |
4.770 |
-0.361 |
HD |
Deuterium hydride |
0.450 |
0.791 |
-0.341 |
H2 |
Hydrogen diatomic |
0.450 |
0.787 |
-0.338 |
D2 |
Deuterium diatomic |
0.450 |
0.783 |
-0.333 |
C5H8 |
Spiropentane |
7.732 |
8.049 |
-0.317 |
Ne |
Neon atom |
0.072 |
0.381 |
-0.309 |
CO |
Carbon monoxide |
1.670 |
1.953 |
-0.283 |
H2+ |
Hydrogen cation |
0.346 |
0.469 |
-0.123 |
C5H12 |
Butane, 2-methyl- |
8.690 |
8.770 |
-0.080 |
N2 |
Nitrogen diatomic |
1.721 |
1.710 |
0.011 |
B3N3H6 |
borazine |
8.066 |
8.000 |
0.066 |
C10H8 |
Azulene |
16.956 |
15.520 |
1.436 |
CaO |
Calcium monoxide |
7.194 |
2.841 |
4.354 |
MgO |
magnesium oxide |
7.005 |
1.750 |
5.255 |