species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.212 |
|
|
ClF3 |
Chlorine trifluoride |
3.359 |
7.483 |
-4.125 |
ClF3 |
Chlorine trifluoride |
3.910 |
7.483 |
-3.574 |
SiH3Cl |
chlorosilane |
5.637 |
9.113 |
-3.476 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.197 |
12.499 |
-3.302 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.322 |
10.000 |
-2.678 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.408 |
10.000 |
-2.592 |
C6H5Br |
bromobenzene |
12.366 |
14.700 |
-2.334 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.257 |
11.301 |
-2.044 |
PBr3 |
Phosphorus tribromide |
12.381 |
14.380 |
-1.999 |
CSe2 |
Carbon diselenide |
9.353 |
11.269 |
-1.917 |
CS2 |
Carbon disulfide |
6.965 |
8.749 |
-1.784 |
PCl3 |
Phosphorus trichloride |
8.850 |
10.634 |
-1.783 |
CHBr3 |
bromoform |
10.086 |
11.840 |
-1.754 |
TiCl4 |
Titanium tetrachloride |
13.256 |
15.001 |
-1.745 |
AsCl3 |
Arsenous trichloride |
9.711 |
11.370 |
-1.659 |
C16H10 |
Pyrene |
28.130 |
29.720 |
-1.590 |
C5H12O |
1-Pentanol |
10.018 |
11.581 |
-1.563 |
BeH2 |
beryllium dihydride |
2.795 |
4.340 |
-1.546 |
BCl3 |
Borane, trichloro- |
7.166 |
8.700 |
-1.534 |
GeCl4 |
Germanium Tetrachloride |
11.036 |
12.490 |
-1.454 |
CH2Br2 |
dibromomethane |
7.237 |
8.680 |
-1.443 |
C2H3Br |
vinyl bromide |
6.203 |
7.590 |
-1.387 |
HCCCl |
Chloroacetylene |
4.691 |
6.070 |
-1.379 |
CH2Cl2 |
Methylene chloride |
5.288 |
6.659 |
-1.372 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.902 |
10.260 |
-1.358 |
CCl3CHO |
trichloroacetaldehyde |
9.199 |
10.500 |
-1.301 |
Cl2 |
Chlorine diatomic |
3.385 |
4.610 |
-1.225 |
CH2CHCHCH2 |
1,3-Butadiene |
7.660 |
8.881 |
-1.221 |
SiCl4 |
Silane, tetrachloro- |
10.061 |
11.269 |
-1.209 |
CHFCl2 |
fluorodichloromethane |
5.404 |
6.611 |
-1.207 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.207 |
8.401 |
-1.194 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.417 |
15.610 |
-1.193 |
CCl4 |
Carbon tetrachloride |
8.814 |
10.002 |
-1.188 |
Br2 |
Bromine diatomic |
5.256 |
6.431 |
-1.176 |
CH3CHBrCH3 |
i-propyl bromide |
8.431 |
9.600 |
-1.169 |
CCl2O |
Phosgene |
5.633 |
6.790 |
-1.157 |
H2Se |
Hydrogen selenide |
3.616 |
4.770 |
-1.154 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.966 |
10.120 |
-1.154 |
C2H3Cl |
Ethene, chloro- |
5.261 |
6.410 |
-1.149 |
C14H10 |
Anthracene |
25.562 |
26.700 |
-1.138 |
BrCN |
Cyanogen bromide |
4.687 |
5.824 |
-1.137 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.896 |
8.030 |
-1.134 |
CFCl3 |
Trichloromonofluoromethane |
7.122 |
8.249 |
-1.128 |
CHCl3 |
Chloroform |
7.036 |
8.129 |
-1.093 |
PF3 |
Phosphorus trifluoride |
3.321 |
4.414 |
-1.093 |
C2H4S |
Thiirane |
5.818 |
6.910 |
-1.092 |
N2O4 |
Dinitrogen tetroxide |
5.409 |
6.495 |
-1.086 |
CH3Br |
methyl bromide |
4.546 |
5.610 |
-1.064 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.832 |
17.886 |
-1.054 |
CH3CH2Cl |
Ethyl chloride |
5.551 |
6.590 |
-1.038 |
HBr |
hydrogen bromide |
2.581 |
3.616 |
-1.034 |
P4 |
Phosphorus tetramer |
12.555 |
13.589 |
-1.033 |
BBr3 |
Boron tribromide |
10.324 |
11.351 |
-1.026 |
As4 |
Arsenic tetramer |
16.288 |
17.293 |
-1.005 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.511 |
6.499 |
-0.988 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.163 |
8.150 |
-0.988 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.536 |
6.499 |
-0.963 |
C2H6O2S |
Dimethyl sulfone |
7.439 |
8.401 |
-0.962 |
O3 |
Ozone |
2.125 |
3.079 |
-0.954 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.050 |
8.000 |
-0.950 |
CH3SCH3 |
Dimethyl sulfide |
6.601 |
7.550 |
-0.949 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.221 |
8.161 |
-0.939 |
P |
Phosphorus atom |
2.692 |
3.630 |
-0.938 |
CHClCCl2 |
Trichloroethylene |
8.834 |
9.751 |
-0.917 |
C6H5CHO |
benzaldehyde |
11.888 |
12.800 |
-0.912 |
CF2Cl2 |
difluorodichloromethane |
5.460 |
6.370 |
-0.911 |
C6H5OCH3 |
Anisole |
12.199 |
13.100 |
-0.901 |
CF3Br |
Bromotrifluoromethane |
4.762 |
5.650 |
-0.888 |
OCS |
Carbonyl sulfide |
4.203 |
5.090 |
-0.887 |
C5H11Cl |
Pentane, 1-chloro- |
11.126 |
12.000 |
-0.874 |
C5H12 |
Propane, 2,2-dimethyl- |
9.373 |
10.240 |
-0.866 |
H2S |
Hydrogen sulfide |
2.772 |
3.631 |
-0.858 |
C5H5N |
Pyridine |
8.643 |
9.493 |
-0.850 |
CH3CH2SH |
ethanethiol |
6.531 |
7.380 |
-0.848 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.986 |
7.830 |
-0.844 |
C10H8 |
naphthalene |
16.587 |
17.400 |
-0.813 |
C6H5F |
Fluorobenzene |
9.394 |
10.200 |
-0.806 |
CF3Cl |
Methane, chlorotrifluoro- |
3.848 |
4.650 |
-0.802 |
AsH3 |
Arsine |
4.681 |
5.468 |
-0.787 |
CH3CH2SH |
ethanethiol |
6.593 |
7.380 |
-0.787 |
C6H12 |
Cyclohexane |
10.214 |
11.000 |
-0.785 |
CH3CH2CH2CN |
Butanenitrile |
7.619 |
8.400 |
-0.781 |
CH2ClCH2OH |
2-Chloroethanol |
6.108 |
6.880 |
-0.772 |
CH2FCl |
fluorochloromethane |
3.740 |
4.509 |
-0.770 |
C3H4N2 |
1H-Pyrazole |
6.462 |
7.230 |
-0.768 |
CH3Cl |
Methyl chloride |
3.649 |
4.416 |
-0.766 |
C2H5Br |
Ethyl bromide |
6.514 |
7.280 |
-0.766 |
C6H5OH |
phenol |
10.149 |
10.909 |
-0.760 |
SeF6 |
Selenium hexafluoride |
4.561 |
5.320 |
-0.759 |
C4H5N |
Pyrrole |
7.182 |
7.940 |
-0.758 |
C4H4O |
Furan |
6.475 |
7.230 |
-0.755 |
C2H8N2 |
Ethylenediamine |
6.450 |
7.200 |
-0.750 |
CH2CO |
Ketene |
3.649 |
4.400 |
-0.750 |
HCl |
Hydrogen chloride |
1.771 |
2.515 |
-0.743 |
CH2CHCHO |
Acrolein |
5.653 |
6.379 |
-0.726 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.278 |
8.000 |
-0.723 |
C3H8O2 |
Methane, dimethoxy- |
6.980 |
7.700 |
-0.719 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.063 |
7.769 |
-0.707 |
CH3CCH |
propyne |
4.851 |
5.550 |
-0.699 |
CHCCH2CH3 |
1-Butyne |
6.719 |
7.410 |
-0.691 |
NO2 |
Nitrogen dioxide |
2.220 |
2.910 |
-0.690 |
C6H10O |
cyclohexanone |
10.376 |
11.061 |
-0.685 |
C6H12 |
Cyclohexane |
10.316 |
11.000 |
-0.684 |
SO2 |
Sulfur dioxide |
3.201 |
3.882 |
-0.682 |
C5H8O |
Cyclopentanone |
8.590 |
9.250 |
-0.659 |
NH2CH2CH2CH3 |
1-Propanamine |
7.041 |
7.700 |
-0.659 |
C6H5CHCH2 |
Styrene |
13.754 |
14.409 |
-0.656 |
C6H4O2 |
parabenzoquinone |
10.575 |
11.229 |
-0.654 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.230 |
9.879 |
-0.650 |
C4H4N2O2 |
Uracil |
9.440 |
10.090 |
-0.650 |
C3H7NO |
dimethylformamide |
7.163 |
7.809 |
-0.646 |
CH3CH2CH2Br |
n-propyl bromide |
8.425 |
9.070 |
-0.645 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.341 |
7.969 |
-0.629 |
CHF2Cl |
difluorochloromethane |
3.818 |
4.440 |
-0.622 |
Si2H6 |
disilane |
8.790 |
9.410 |
-0.619 |
C6H6 |
Benzene |
9.344 |
9.959 |
-0.615 |
N2H4 |
Hydrazine |
2.845 |
3.460 |
-0.615 |
C2H2 |
Acetylene |
2.876 |
3.487 |
-0.611 |
SF6 |
Sulfur Hexafluoride |
3.884 |
4.490 |
-0.606 |
C3H4N2 |
1H-Imidazole |
6.484 |
7.090 |
-0.605 |
C5H10 |
2-Pentene, (E)- |
9.237 |
9.839 |
-0.602 |
NF3 |
Nitrogen trifluoride |
2.208 |
2.810 |
-0.602 |
N2O |
Nitrous oxide |
2.397 |
2.998 |
-0.601 |
C5H10 |
Cyclopentane |
8.569 |
9.170 |
-0.601 |
C2H4 |
Ethylene |
3.592 |
4.188 |
-0.596 |
CH3CH2NH2 |
Ethylamine |
5.275 |
5.870 |
-0.595 |
C6H5NH2 |
aniline |
11.004 |
11.581 |
-0.577 |
CH3NO2 |
Methane, nitro- |
4.225 |
4.800 |
-0.575 |
F2SO |
Thionyl Fluoride |
3.353 |
3.927 |
-0.574 |
CH3COCH2CH3 |
2-Butanone |
7.617 |
8.190 |
-0.573 |
CH2CHCHO |
Acrolein |
5.806 |
6.379 |
-0.573 |
C2H6O2 |
1,2-Ethanediol |
5.138 |
5.710 |
-0.572 |
C3F8 |
perfluoropropane |
5.955 |
6.525 |
-0.570 |
SO3 |
Sulfur trioxide |
3.729 |
4.297 |
-0.569 |
C2N2 |
Cyanogen |
4.446 |
5.015 |
-0.569 |
C6H12 |
hex-1-ene |
11.087 |
11.650 |
-0.563 |
C5H10O |
3-Pentanone |
9.371 |
9.930 |
-0.558 |
C3H7NO |
dimethylformamide |
7.253 |
7.809 |
-0.556 |
C3H7NO |
dimethylformamide |
7.253 |
7.809 |
-0.556 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.447 |
8.000 |
-0.553 |
CF3CHF2 |
pentafluoroethane |
4.078 |
4.623 |
-0.545 |
CH3COOH |
Acetic acid |
4.609 |
5.149 |
-0.540 |
C6H5Cl |
chlorobenzene |
11.321 |
11.861 |
-0.540 |
CH2CHCH2CH2CH3 |
1-pentene |
9.110 |
9.650 |
-0.540 |
C2H4O |
Ethylene oxide |
3.893 |
4.431 |
-0.538 |
C4H6O2 |
2,3-Butanedione |
7.664 |
8.201 |
-0.537 |
C14H10 |
Phenanthrene |
24.243 |
24.779 |
-0.537 |
C3H6 |
Cyclopropane |
5.103 |
5.640 |
-0.537 |
C4H6O2 |
2,3-Butanedione |
7.664 |
8.201 |
-0.536 |
C4H6O2 |
2,3-Butanedione |
7.665 |
8.201 |
-0.536 |
CHOCHCHCH3 |
2-Butenal |
7.966 |
8.500 |
-0.534 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.016 |
4.549 |
-0.533 |
C4H10O |
Methyl propyl ether |
8.327 |
8.860 |
-0.533 |
CH3CCCH3 |
2-Butyne |
6.948 |
7.480 |
-0.532 |
C5H11N |
Piperidine |
9.789 |
10.320 |
-0.531 |
C9H20 |
Nonane |
16.846 |
17.370 |
-0.525 |
CHONH2 |
formamide |
3.558 |
4.080 |
-0.522 |
CHOCH2CH2CH3 |
Butanal |
7.659 |
8.180 |
-0.521 |
CHONH2 |
formamide |
3.559 |
4.080 |
-0.521 |
CH3SH |
Methanethiol |
4.666 |
5.186 |
-0.521 |
GeF4 |
Germanium tetrafluoride |
3.533 |
4.050 |
-0.517 |
C2F6 |
hexafluoroethane |
4.151 |
4.668 |
-0.516 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.370 |
7.880 |
-0.511 |
C4H4S |
Thiophene |
8.500 |
9.010 |
-0.510 |
C3H8O2 |
Methane, dimethoxy- |
7.192 |
7.700 |
-0.508 |
CH2F2 |
Methane, difluoro- |
2.262 |
2.761 |
-0.498 |
O2 |
Oxygen diatomic |
1.066 |
1.562 |
-0.496 |
CH3CH2OH |
Ethanol |
4.616 |
5.112 |
-0.496 |
C5H10O |
2-Pentanone |
9.434 |
9.930 |
-0.496 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.557 |
8.049 |
-0.492 |
CH3CH2CHO |
Propanal |
5.859 |
6.350 |
-0.491 |
CHF3 |
Methane, trifluoro- |
2.313 |
2.801 |
-0.487 |
CH3OCH3 |
Dimethyl ether |
4.674 |
5.160 |
-0.485 |
CH2CHCH3 |
Propene |
5.509 |
5.990 |
-0.480 |
C6H5CH3 |
toluene |
11.387 |
11.861 |
-0.474 |
CF4 |
Carbon tetrafluoride |
2.354 |
2.824 |
-0.471 |
H2CO |
Formaldehyde |
2.302 |
2.770 |
-0.468 |
C2H5CN |
ethyl cyanide |
5.778 |
6.240 |
-0.462 |
C5H12O |
Propane, 1-ethoxy- |
10.219 |
10.680 |
-0.460 |
C5H11N |
Piperidine |
9.862 |
10.320 |
-0.458 |
CH2CHCH2CH3 |
1-Butene |
7.377 |
7.830 |
-0.453 |
C6H10 |
1-Hexyne |
10.448 |
10.900 |
-0.453 |
C5H12 |
Pentane |
9.438 |
9.879 |
-0.441 |
NH3 |
Ammonia |
1.661 |
2.103 |
-0.441 |
C3H8O3 |
1,2,3-Propanetriol |
7.423 |
7.860 |
-0.437 |
C3H5Cl |
1-Propene, 3-chloro- |
6.964 |
7.400 |
-0.437 |
HCOOH |
Formic acid |
2.883 |
3.319 |
-0.436 |
HCN |
Hydrogen cyanide |
2.161 |
2.593 |
-0.433 |
CH3OCHO |
methyl formate |
4.619 |
5.050 |
-0.431 |
H2O |
Water |
1.071 |
1.501 |
-0.430 |
O2 |
Oxygen diatomic |
1.139 |
1.562 |
-0.422 |
CH2CHCH2CH2CH3 |
1-pentene |
9.229 |
9.650 |
-0.420 |
SiH4 |
Silane |
4.363 |
4.777 |
-0.415 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.986 |
4.400 |
-0.413 |
HCOOC2H5 |
Ethyl formate |
6.475 |
6.880 |
-0.406 |
NO |
Nitric oxide |
1.294 |
1.698 |
-0.404 |
CH3OH |
Methyl alcohol |
2.806 |
3.210 |
-0.404 |
CH3CONH2 |
Acetamide |
5.267 |
5.670 |
-0.403 |
C4H10O |
2-Butanol, (.+/-.)- |
8.168 |
8.570 |
-0.402 |
CH3CH(CH3)CH3 |
Isobutane |
7.614 |
8.009 |
-0.396 |
CH3CH2CH2CH3 |
Butane |
7.627 |
8.020 |
-0.393 |
CH3COOCH3 |
methyl acetate |
6.419 |
6.811 |
-0.392 |
CH3COCH3 |
Acetone |
5.879 |
6.270 |
-0.391 |
C3H7ONO |
Propyl nitrite |
8.113 |
8.500 |
-0.387 |
SiF4 |
Silicon tetrafluoride |
2.939 |
3.319 |
-0.380 |
HCOOH |
Formic acid |
2.941 |
3.319 |
-0.378 |
C4H10O |
1-Butanol |
8.192 |
8.570 |
-0.378 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.507 |
7.880 |
-0.374 |
C10H22 |
Decane |
18.727 |
19.100 |
-0.372 |
C4H8O2 |
1,4-Dioxane |
8.060 |
8.430 |
-0.371 |
C6H5NO2 |
Nitrobenzene |
11.903 |
12.259 |
-0.356 |
C6H14 |
Hexane |
11.276 |
11.630 |
-0.354 |
BF3 |
Borane, trifluoro- |
2.068 |
2.420 |
-0.352 |
F2 |
Fluorine diatomic |
0.809 |
1.160 |
-0.351 |
CO2 |
Carbon dioxide |
2.158 |
2.507 |
-0.349 |
CH3NH2 |
methyl amine |
3.419 |
3.754 |
-0.334 |
C4H8O2 |
Ethyl acetate |
8.286 |
8.620 |
-0.333 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.398 |
13.729 |
-0.331 |
B2H6 |
Diborane |
4.786 |
5.115 |
-0.329 |
C4H10O |
Ethoxy ethane |
8.406 |
8.730 |
-0.324 |
C4H5N |
(E)-2-Butenenitrile |
7.878 |
8.201 |
-0.322 |
C3H6O3 |
1,3,5-Trioxane |
6.699 |
7.020 |
-0.320 |
PH3 |
Phosphine |
3.918 |
4.237 |
-0.319 |
CH2CCH2 |
allene |
5.373 |
5.690 |
-0.317 |
C10H16 |
adamantane |
15.614 |
15.930 |
-0.316 |
C3H7OC3H7 |
di-n-propyl ether |
11.911 |
12.219 |
-0.308 |
PF5 |
Phosphorus pentafluoride |
3.343 |
3.650 |
-0.306 |
CH3F |
Methyl fluoride |
2.238 |
2.540 |
-0.302 |
C3H7OH |
1-Propanol |
6.371 |
6.670 |
-0.299 |
CH3CN |
Acetonitrile |
3.990 |
4.280 |
-0.289 |
C3H7ONO |
Propyl nitrite |
8.217 |
8.500 |
-0.283 |
C3H7OH |
1-Propanol |
6.387 |
6.670 |
-0.283 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.315 |
9.591 |
-0.275 |
N2 |
Nitrogen diatomic |
1.443 |
1.710 |
-0.267 |
CO |
Carbon monoxide |
1.693 |
1.953 |
-0.261 |
C8H18 |
Octane |
14.982 |
15.239 |
-0.257 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.414 |
6.670 |
-0.256 |
HF |
Hydrogen fluoride |
0.546 |
0.800 |
-0.254 |
C7H16 |
heptane |
13.117 |
13.371 |
-0.253 |
C4H2 |
Diacetylene |
6.572 |
6.811 |
-0.239 |
C2H6 |
Ethane |
4.001 |
4.226 |
-0.225 |
FCN |
Cyanogen fluoride |
2.333 |
2.550 |
-0.217 |
HD |
Deuterium hydride |
0.574 |
0.791 |
-0.217 |
H2 |
Hydrogen diatomic |
0.575 |
0.787 |
-0.212 |
D2 |
Deuterium diatomic |
0.574 |
0.783 |
-0.209 |
CH4 |
Methane |
2.261 |
2.448 |
-0.187 |
C2H6 |
Ethane |
4.040 |
4.226 |
-0.186 |
C3H7OC3H7 |
di-n-propyl ether |
12.044 |
12.219 |
-0.176 |
CH3NHCH3 |
Dimethylamine |
5.291 |
5.447 |
-0.156 |
C2H5F |
fluoroethane |
4.014 |
4.164 |
-0.150 |
CH3CHO |
Acetaldehyde |
4.148 |
4.278 |
-0.130 |
C3F6 |
hexafluoropropene |
5.712 |
5.838 |
-0.127 |
C3H8 |
Propane |
5.829 |
5.921 |
-0.092 |
C2H5SC2H5 |
Diethyl sulfide |
10.473 |
10.549 |
-0.076 |
H2+ |
Hydrogen cation |
0.406 |
0.469 |
-0.063 |
CH3COCH3 |
Acetone |
6.225 |
6.270 |
-0.044 |
CO |
Carbon monoxide |
1.933 |
1.953 |
-0.020 |
C3H2N2 |
Malononitrile |
5.795 |
5.790 |
0.006 |
GeH4 |
Germane |
4.805 |
4.770 |
0.035 |
N(CH3)3 |
Trimethylamine |
7.188 |
7.076 |
0.112 |
N2 |
Nitrogen diatomic |
1.847 |
1.710 |
0.137 |
C5H8 |
Spiropentane |
8.305 |
8.049 |
0.256 |
C6F6 |
hexafluorobenzene |
9.887 |
9.580 |
0.307 |
C12H10 |
biphenyl |
20.190 |
19.640 |
0.549 |
C5H12 |
Butane, 2-methyl- |
9.361 |
8.770 |
0.592 |
B3N3H6 |
borazine |
8.811 |
8.000 |
0.811 |
C10H8 |
Azulene |
18.065 |
15.520 |
2.545 |
CaO |
Calcium monoxide |
7.426 |
2.841 |
4.585 |
MgO |
magnesium oxide |
8.090 |
1.750 |
6.340 |