species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.013 |
|
|
ClF3 |
Chlorine trifluoride |
3.354 |
7.483 |
-4.130 |
Na |
Sodium atom |
20.162 |
24.110 |
-3.947 |
SiH3Cl |
chlorosilane |
5.208 |
9.113 |
-3.905 |
Li |
Lithium atom |
20.436 |
24.330 |
-3.894 |
ClF3 |
Chlorine trifluoride |
3.763 |
7.483 |
-3.720 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.979 |
12.499 |
-3.521 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.031 |
10.000 |
-2.969 |
C60 |
Buckminsterfullerene |
76.068 |
79.000 |
-2.932 |
C6H5Br |
bromobenzene |
11.791 |
14.700 |
-2.909 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.111 |
10.000 |
-2.889 |
TiCl4 |
Titanium tetrachloride |
12.162 |
15.001 |
-2.838 |
CHBr3 |
bromoform |
9.235 |
11.840 |
-2.604 |
PBr3 |
Phosphorus tribromide |
11.908 |
14.380 |
-2.472 |
CSe2 |
Carbon diselenide |
8.855 |
11.269 |
-2.415 |
CS2 |
Carbon disulfide |
6.390 |
8.749 |
-2.359 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.965 |
11.301 |
-2.336 |
CH2Br2 |
dibromomethane |
6.485 |
8.680 |
-2.195 |
HI |
Hydrogen iodide |
3.284 |
5.453 |
-2.169 |
Br2 |
Bromine diatomic |
4.377 |
6.431 |
-2.054 |
PCl3 |
Phosphorus trichloride |
8.590 |
10.634 |
-2.044 |
HCCCl |
Chloroacetylene |
4.069 |
6.070 |
-2.001 |
BCl3 |
Borane, trichloro- |
6.730 |
8.700 |
-1.970 |
CH2CHCHCH2 |
1,3-Butadiene |
6.914 |
8.881 |
-1.967 |
P |
Phosphorus atom |
1.682 |
3.630 |
-1.948 |
Cl2CS |
Thiophosgene |
7.634 |
9.573 |
-1.939 |
C2H3Br |
vinyl bromide |
5.683 |
7.590 |
-1.907 |
CH2Cl2 |
Methylene chloride |
4.758 |
6.659 |
-1.901 |
CH3I |
methyl iodide |
5.441 |
7.325 |
-1.883 |
C16H10 |
Pyrene |
27.846 |
29.720 |
-1.874 |
Cl2 |
Chlorine diatomic |
2.740 |
4.610 |
-1.870 |
BBr3 |
Boron tribromide |
9.498 |
11.351 |
-1.853 |
AsCl3 |
Arsenous trichloride |
9.518 |
11.370 |
-1.853 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.421 |
10.260 |
-1.839 |
CCl4 |
Carbon tetrachloride |
8.217 |
10.002 |
-1.785 |
C5H12O |
1-Pentanol |
9.846 |
11.581 |
-1.735 |
SiCl4 |
Silane, tetrachloro- |
9.539 |
11.269 |
-1.731 |
CFCl3 |
Trichloromonofluoromethane |
6.532 |
8.249 |
-1.718 |
CHFCl2 |
fluorodichloromethane |
4.894 |
6.611 |
-1.716 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.328 |
8.030 |
-1.702 |
BrCN |
Cyanogen bromide |
4.156 |
5.824 |
-1.668 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.738 |
8.401 |
-1.663 |
CHCl3 |
Chloroform |
6.467 |
8.129 |
-1.663 |
CCl3CHO |
trichloroacetaldehyde |
8.848 |
10.500 |
-1.652 |
BeH2 |
beryllium dihydride |
2.709 |
4.340 |
-1.632 |
CH3Br |
methyl bromide |
4.001 |
5.610 |
-1.609 |
HBr |
hydrogen bromide |
2.023 |
3.616 |
-1.593 |
CCl2O |
Phosgene |
5.197 |
6.790 |
-1.593 |
CHClCCl2 |
Trichloroethylene |
8.189 |
9.751 |
-1.562 |
C2H3Cl |
Ethene, chloro- |
4.851 |
6.410 |
-1.559 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.607 |
8.150 |
-1.543 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.577 |
10.120 |
-1.542 |
CH3CHBrCH3 |
i-propyl bromide |
8.090 |
9.600 |
-1.510 |
CH2CHCHCH2 |
1,3-Butadiene |
7.387 |
8.881 |
-1.494 |
CF2Cl2 |
difluorodichloromethane |
4.897 |
6.370 |
-1.473 |
H2Se |
Hydrogen selenide |
3.309 |
4.770 |
-1.462 |
Cl |
Chlorine atom |
0.726 |
2.180 |
-1.454 |
CF3Br |
Bromotrifluoromethane |
4.199 |
5.650 |
-1.451 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.439 |
17.886 |
-1.447 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.569 |
8.000 |
-1.432 |
GeCl4 |
Germanium Tetrachloride |
11.062 |
12.490 |
-1.428 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.458 |
7.830 |
-1.372 |
C2H4S |
Thiirane |
5.542 |
6.910 |
-1.368 |
OCS |
Carbonyl sulfide |
3.726 |
5.090 |
-1.364 |
CH3CH2Cl |
Ethyl chloride |
5.237 |
6.590 |
-1.353 |
PF3 |
Phosphorus trifluoride |
3.072 |
4.414 |
-1.342 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.181 |
6.499 |
-1.318 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.843 |
8.161 |
-1.317 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.206 |
6.499 |
-1.293 |
CF3Cl |
Methane, chlorotrifluoro- |
3.377 |
4.650 |
-1.273 |
N2O4 |
Dinitrogen tetroxide |
5.222 |
6.495 |
-1.273 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.351 |
15.610 |
-1.258 |
CH3SCH3 |
Dimethyl sulfide |
6.295 |
7.550 |
-1.255 |
C6H5CHO |
benzaldehyde |
11.586 |
12.800 |
-1.215 |
C2H5Br |
Ethyl bromide |
6.075 |
7.280 |
-1.205 |
H2S |
Hydrogen sulfide |
2.427 |
3.631 |
-1.204 |
C6H5OCH3 |
Anisole |
11.905 |
13.100 |
-1.195 |
CH3Cl |
Methyl chloride |
3.232 |
4.416 |
-1.184 |
C5H5N |
Pyridine |
8.317 |
9.493 |
-1.176 |
CH2FCl |
fluorochloromethane |
3.348 |
4.509 |
-1.161 |
O3 |
Ozone |
1.921 |
3.079 |
-1.158 |
C5H11Cl |
Pentane, 1-chloro- |
10.846 |
12.000 |
-1.154 |
C6H5F |
Fluorobenzene |
9.054 |
10.200 |
-1.146 |
HCl |
Hydrogen chloride |
1.373 |
2.515 |
-1.141 |
Ar |
Argon atom |
0.525 |
1.664 |
-1.139 |
CH2ClCH2OH |
2-Chloroethanol |
5.754 |
6.880 |
-1.127 |
C3F8 |
perfluoropropane |
5.399 |
6.525 |
-1.126 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.877 |
8.000 |
-1.123 |
C4H5N |
Pyrrole |
6.836 |
7.940 |
-1.104 |
C6H5OH |
phenol |
9.816 |
10.909 |
-1.094 |
CH3CH2SH |
ethanethiol |
6.292 |
7.380 |
-1.088 |
C4H4O |
Furan |
6.148 |
7.230 |
-1.082 |
C3H4N2 |
1H-Pyrazole |
6.151 |
7.230 |
-1.079 |
CH3CH2CH2Br |
n-propyl bromide |
8.005 |
9.070 |
-1.065 |
CH3CCH |
propyne |
4.495 |
5.550 |
-1.055 |
CH2CO |
Ketene |
3.366 |
4.400 |
-1.034 |
CHF2Cl |
difluorochloromethane |
3.408 |
4.440 |
-1.032 |
CHCCH2CH3 |
1-Butyne |
6.397 |
7.410 |
-1.013 |
CH3CH2CH2CN |
Butanenitrile |
7.388 |
8.400 |
-1.012 |
C6H5Cl |
chlorobenzene |
10.850 |
11.861 |
-1.010 |
C6H4O2 |
parabenzoquinone |
10.227 |
11.229 |
-1.002 |
C2H2 |
Acetylene |
2.498 |
3.487 |
-0.989 |
C2H6O2S |
Dimethyl sulfone |
7.426 |
8.401 |
-0.975 |
CH3CH2SH |
ethanethiol |
6.411 |
7.380 |
-0.968 |
AsH3 |
Arsine |
4.506 |
5.468 |
-0.962 |
C5H12 |
Propane, 2,2-dimethyl- |
9.279 |
10.240 |
-0.960 |
CH2CHCHO |
Acrolein |
5.424 |
6.379 |
-0.955 |
C6H5CHCH2 |
Styrene |
13.457 |
14.409 |
-0.953 |
C2F6 |
hexafluoroethane |
3.717 |
4.668 |
-0.951 |
C6H6 |
Benzene |
9.019 |
9.959 |
-0.941 |
C3H8O2 |
Methane, dimethoxy- |
6.763 |
7.700 |
-0.937 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.805 |
13.729 |
-0.924 |
C2H8N2 |
Ethylenediamine |
6.282 |
7.200 |
-0.919 |
NO2 |
Nitrogen dioxide |
1.993 |
2.910 |
-0.918 |
CF3CHF2 |
pentafluoroethane |
3.710 |
4.623 |
-0.914 |
C3H4N2 |
1H-Imidazole |
6.181 |
7.090 |
-0.909 |
SO2 |
Sulfur dioxide |
2.975 |
3.882 |
-0.907 |
C6H5NH2 |
aniline |
10.677 |
11.581 |
-0.904 |
C2N2 |
Cyanogen |
4.136 |
5.015 |
-0.879 |
C6H12 |
Cyclohexane |
10.135 |
11.000 |
-0.865 |
N2H4 |
Hydrazine |
2.608 |
3.460 |
-0.852 |
As4 |
Arsenic tetramer |
16.443 |
17.293 |
-0.850 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.705 |
4.549 |
-0.844 |
CH3SH |
Methanethiol |
4.347 |
5.186 |
-0.840 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.934 |
7.769 |
-0.835 |
C4H4S |
Thiophene |
8.174 |
9.010 |
-0.835 |
CH3CCCH3 |
2-Butyne |
6.648 |
7.480 |
-0.833 |
C4H2 |
Diacetylene |
5.980 |
6.811 |
-0.830 |
C2H4 |
Ethylene |
3.366 |
4.188 |
-0.822 |
N2O |
Nitrous oxide |
2.180 |
2.998 |
-0.817 |
CH2CHCHO |
Acrolein |
5.563 |
6.379 |
-0.816 |
NH2CH2CH2CH3 |
1-Propanamine |
6.887 |
7.700 |
-0.812 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.190 |
8.000 |
-0.810 |
CH3CH2COOH |
Propanoic Acid |
6.158 |
6.960 |
-0.802 |
C5H10 |
2-Pentene, (E)- |
9.046 |
9.839 |
-0.794 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.095 |
9.879 |
-0.784 |
C5H8O |
Cyclopentanone |
8.466 |
9.250 |
-0.783 |
C6H5CH3 |
toluene |
11.078 |
11.861 |
-0.782 |
C6H10 |
1-Hexyne |
10.118 |
10.900 |
-0.782 |
C2H6O2 |
1,2-Ethanediol |
4.932 |
5.710 |
-0.778 |
CF4 |
Carbon tetrafluoride |
2.048 |
2.824 |
-0.776 |
CH3NO2 |
Methane, nitro- |
4.027 |
4.800 |
-0.773 |
NF3 |
Nitrogen trifluoride |
2.041 |
2.810 |
-0.769 |
C6H12 |
hex-1-ene |
10.882 |
11.650 |
-0.768 |
C3H7NO |
dimethylformamide |
7.050 |
7.809 |
-0.759 |
B |
Boron atom |
2.274 |
3.030 |
-0.756 |
Si2H6 |
disilane |
8.656 |
9.410 |
-0.754 |
C4H6O2 |
2,3-Butanedione |
7.451 |
8.201 |
-0.749 |
CHOCHCHCH3 |
2-Butenal |
7.758 |
8.500 |
-0.742 |
CHF3 |
Methane, trifluoro- |
2.061 |
2.801 |
-0.739 |
C5H10O |
3-Pentanone |
9.192 |
9.930 |
-0.738 |
SiF4 |
Silicon tetrafluoride |
2.583 |
3.319 |
-0.736 |
C6H12 |
Cyclohexane |
10.264 |
11.000 |
-0.736 |
CH2CHCH2CH2CH3 |
1-pentene |
8.914 |
9.650 |
-0.735 |
CH3COCH2CH3 |
2-Butanone |
7.457 |
8.190 |
-0.733 |
CH3COOH |
Acetic acid |
4.416 |
5.149 |
-0.733 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.152 |
7.880 |
-0.728 |
C6H15N |
triethylamine |
12.655 |
13.380 |
-0.725 |
CH3CH2NH2 |
Ethylamine |
5.145 |
5.870 |
-0.725 |
SO3 |
Sulfur trioxide |
3.577 |
4.297 |
-0.720 |
SF6 |
Sulfur Hexafluoride |
3.772 |
4.490 |
-0.718 |
SiH4 |
Silane |
4.065 |
4.777 |
-0.713 |
C5H10 |
Cyclopentane |
8.457 |
9.170 |
-0.712 |
F2SO |
Thionyl Fluoride |
3.215 |
3.927 |
-0.711 |
CH2F2 |
Methane, difluoro- |
2.054 |
2.761 |
-0.707 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.350 |
8.049 |
-0.699 |
C4H10O |
Methyl propyl ether |
8.164 |
8.860 |
-0.696 |
CH2CHCH3 |
Propene |
5.294 |
5.990 |
-0.696 |
C2H5CN |
ethyl cyanide |
5.549 |
6.240 |
-0.691 |
CHONH2 |
formamide |
3.390 |
4.080 |
-0.690 |
CHONH2 |
formamide |
3.390 |
4.080 |
-0.689 |
C2H4O |
Ethylene oxide |
3.742 |
4.431 |
-0.689 |
C3H6 |
Cyclopropane |
4.957 |
5.640 |
-0.683 |
CHOCH2CH2CH3 |
Butanal |
7.500 |
8.180 |
-0.680 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.722 |
4.400 |
-0.678 |
C6H5NO2 |
Nitrobenzene |
11.582 |
12.259 |
-0.678 |
C9H20 |
Nonane |
16.697 |
17.370 |
-0.673 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.301 |
7.969 |
-0.668 |
CH3OCH3 |
Dimethyl ether |
4.494 |
5.160 |
-0.666 |
HCN |
Hydrogen cyanide |
1.931 |
2.593 |
-0.663 |
CH3CH2OH |
Ethanol |
4.452 |
5.112 |
-0.660 |
CH2CHCH2CH3 |
1-Butene |
7.174 |
7.830 |
-0.656 |
C5H10O |
2-Pentanone |
9.278 |
9.930 |
-0.652 |
CH3CH2CHO |
Propanal |
5.701 |
6.350 |
-0.648 |
CH3OCHO |
methyl formate |
4.405 |
5.050 |
-0.645 |
C3H8O3 |
1,2,3-Propanetriol |
7.216 |
7.860 |
-0.644 |
H2CO |
Formaldehyde |
2.141 |
2.770 |
-0.629 |
CH2CHCH2CH2CH3 |
1-pentene |
9.023 |
9.650 |
-0.627 |
NH3 |
Ammonia |
1.480 |
2.103 |
-0.623 |
HCOOH |
Formic acid |
2.702 |
3.319 |
-0.617 |
GeF4 |
Germanium tetrafluoride |
3.438 |
4.050 |
-0.611 |
CH2CCH2 |
allene |
5.084 |
5.690 |
-0.606 |
C5H12O |
Propane, 1-ethoxy- |
10.077 |
10.680 |
-0.603 |
CH3COOCH3 |
methyl acetate |
6.208 |
6.811 |
-0.602 |
HCOOC2H5 |
Ethyl formate |
6.282 |
6.880 |
-0.598 |
CH3CONH2 |
Acetamide |
5.074 |
5.670 |
-0.596 |
PF5 |
Phosphorus pentafluoride |
3.055 |
3.650 |
-0.594 |
C5H11N |
Piperidine |
9.727 |
10.320 |
-0.593 |
CH3OH |
Methyl alcohol |
2.621 |
3.210 |
-0.588 |
BF3 |
Borane, trifluoro- |
1.832 |
2.420 |
-0.588 |
H2O |
Water |
0.917 |
1.501 |
-0.584 |
C5H12 |
Pentane |
9.296 |
9.879 |
-0.584 |
O2 |
Oxygen diatomic |
0.979 |
1.562 |
-0.583 |
C4H5N |
(E)-2-Butenenitrile |
7.621 |
8.201 |
-0.580 |
CO2 |
Carbon dioxide |
1.935 |
2.507 |
-0.572 |
NO |
Nitric oxide |
1.126 |
1.698 |
-0.572 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.310 |
7.880 |
-0.571 |
HCOOH |
Formic acid |
2.757 |
3.319 |
-0.562 |
C3F6 |
hexafluoropropene |
5.279 |
5.838 |
-0.560 |
PH3 |
Phosphine |
3.683 |
4.237 |
-0.554 |
C4H10O |
1-Butanol |
8.026 |
8.570 |
-0.544 |
SeF6 |
Selenium hexafluoride |
4.782 |
5.320 |
-0.538 |
CH3CH2CH2CH3 |
Butane |
7.485 |
8.020 |
-0.535 |
C10H22 |
Decane |
18.569 |
19.100 |
-0.531 |
CH3COCH3 |
Acetone |
5.742 |
6.270 |
-0.528 |
CH3CN |
Acetonitrile |
3.753 |
4.280 |
-0.526 |
CH3NH2 |
methyl amine |
3.227 |
3.754 |
-0.526 |
C4H10O |
2-Butanol, (.+/-.)- |
8.046 |
8.570 |
-0.524 |
C4H8O2 |
Ethyl acetate |
8.098 |
8.620 |
-0.522 |
C3H6O3 |
1,3,5-Trioxane |
6.499 |
7.020 |
-0.521 |
CH3CH(CH3)CH3 |
Isobutane |
7.493 |
8.009 |
-0.516 |
C5H11N |
Piperidine |
9.806 |
10.320 |
-0.513 |
C3H5Cl |
1-Propene, 3-chloro- |
6.900 |
7.400 |
-0.500 |
C6H14 |
Hexane |
11.130 |
11.630 |
-0.500 |
F2 |
Fluorine diatomic |
0.671 |
1.160 |
-0.489 |
CH3F |
Methyl fluoride |
2.062 |
2.540 |
-0.478 |
C4H10O |
Ethoxy ethane |
8.260 |
8.730 |
-0.469 |
C3H7OH |
1-Propanol |
6.204 |
6.670 |
-0.466 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.135 |
9.591 |
-0.455 |
C3H7OH |
1-Propanol |
6.220 |
6.670 |
-0.450 |
C3H7OC3H7 |
di-n-propyl ether |
11.771 |
12.219 |
-0.448 |
C4H8O2 |
1,4-Dioxane |
7.984 |
8.430 |
-0.446 |
CO |
Carbon monoxide |
1.536 |
1.953 |
-0.417 |
C2H6 |
Ethane |
3.810 |
4.226 |
-0.416 |
N2 |
Nitrogen diatomic |
1.299 |
1.710 |
-0.411 |
C8H18 |
Octane |
14.831 |
15.239 |
-0.409 |
C3H7ONO |
Propyl nitrite |
8.096 |
8.500 |
-0.404 |
C6H5CN |
phenyl cyanide |
11.577 |
11.981 |
-0.403 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.293 |
6.670 |
-0.377 |
HF |
Hydrogen fluoride |
0.427 |
0.800 |
-0.374 |
CH4 |
Methane |
2.100 |
2.448 |
-0.348 |
C2H6 |
Ethane |
3.883 |
4.226 |
-0.343 |
B2H6 |
Diborane |
4.776 |
5.115 |
-0.339 |
CH3NHCH3 |
Dimethylamine |
5.111 |
5.447 |
-0.336 |
HD |
Deuterium hydride |
0.457 |
0.791 |
-0.334 |
H2 |
Hydrogen diatomic |
0.457 |
0.787 |
-0.331 |
D2 |
Deuterium diatomic |
0.457 |
0.783 |
-0.326 |
C3H2N2 |
Malononitrile |
5.469 |
5.790 |
-0.320 |
C3H7ONO |
Propyl nitrite |
8.184 |
8.500 |
-0.316 |
C3H7OC3H7 |
di-n-propyl ether |
11.905 |
12.219 |
-0.314 |
C2H5F |
fluoroethane |
3.856 |
4.164 |
-0.308 |
C2H5SC2H5 |
Diethyl sulfide |
10.251 |
10.549 |
-0.298 |
P4 |
Phosphorus tetramer |
13.314 |
13.589 |
-0.274 |
CH3CHO |
Acetaldehyde |
4.021 |
4.278 |
-0.257 |
C3H8 |
Propane |
5.687 |
5.921 |
-0.235 |
H2+ |
Hydrogen cation |
0.343 |
0.469 |
-0.127 |
C6F6 |
hexafluorobenzene |
9.455 |
9.580 |
-0.125 |
CO |
Carbon monoxide |
1.837 |
1.953 |
-0.116 |
N(CH3)3 |
Trimethylamine |
7.031 |
7.076 |
-0.045 |
GeH4 |
Germane |
4.749 |
4.770 |
-0.021 |
N2 |
Nitrogen diatomic |
1.833 |
1.710 |
0.123 |
C5H8 |
Spiropentane |
8.189 |
8.049 |
0.140 |
C12H10 |
biphenyl |
19.831 |
19.640 |
0.191 |
C5H12 |
Butane, 2-methyl- |
9.235 |
8.770 |
0.465 |
Be |
Beryllium atom |
6.127 |
5.600 |
0.527 |
B3N3H6 |
borazine |
8.653 |
8.000 |
0.652 |
C24H12 |
Coronene |
43.404 |
42.499 |
0.905 |
C10H8 |
Azulene |
17.656 |
15.520 |
2.136 |
MgO |
magnesium oxide |
6.865 |
1.750 |
5.115 |
CaO |
Calcium monoxide |
7.956 |
2.841 |
5.115 |