species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.137 |
|
|
ClF3 |
Chlorine trifluoride |
3.341 |
7.483 |
-4.142 |
ClF3 |
Chlorine trifluoride |
3.887 |
7.483 |
-3.596 |
Li |
Lithium atom |
20.879 |
24.330 |
-3.451 |
SiH3Cl |
chlorosilane |
5.671 |
9.113 |
-3.443 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.196 |
12.499 |
-3.304 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.316 |
10.000 |
-2.684 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.398 |
10.000 |
-2.602 |
C6H5Br |
bromobenzene |
12.311 |
14.700 |
-2.389 |
C60 |
Buckminsterfullerene |
76.685 |
79.000 |
-2.315 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.228 |
11.301 |
-2.073 |
CSe2 |
Carbon diselenide |
9.377 |
11.269 |
-1.893 |
PBr3 |
Phosphorus tribromide |
12.506 |
14.380 |
-1.874 |
C16H10 |
Pyrene |
27.914 |
29.720 |
-1.806 |
CS2 |
Carbon disulfide |
6.993 |
8.749 |
-1.756 |
CHBr3 |
bromoform |
10.088 |
11.840 |
-1.752 |
CH2CHCHCH2 |
1,3-Butadiene |
7.132 |
8.881 |
-1.748 |
PCl3 |
Phosphorus trichloride |
8.915 |
10.634 |
-1.719 |
C5H12O |
1-Pentanol |
9.956 |
11.581 |
-1.625 |
BeH2 |
beryllium dihydride |
2.751 |
4.340 |
-1.590 |
AsCl3 |
Arsenous trichloride |
9.792 |
11.370 |
-1.578 |
BCl3 |
Borane, trichloro- |
7.155 |
8.700 |
-1.545 |
Cl2CS |
Thiophosgene |
8.078 |
9.573 |
-1.495 |
CH2Br2 |
dibromomethane |
7.243 |
8.680 |
-1.437 |
C2H3Br |
vinyl bromide |
6.196 |
7.590 |
-1.394 |
HCCCl |
Chloroacetylene |
4.677 |
6.070 |
-1.393 |
CH2Cl2 |
Methylene chloride |
5.291 |
6.659 |
-1.368 |
GeCl4 |
Germanium Tetrachloride |
11.145 |
12.490 |
-1.345 |
CCl3CHO |
trichloroacetaldehyde |
9.157 |
10.500 |
-1.344 |
C14H10 |
Anthracene |
25.359 |
26.700 |
-1.341 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.347 |
15.610 |
-1.263 |
CH2CHCHCH2 |
1,3-Butadiene |
7.624 |
8.881 |
-1.257 |
SiCl4 |
Silane, tetrachloro- |
10.028 |
11.269 |
-1.241 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.177 |
8.401 |
-1.224 |
CHFCl2 |
fluorodichloromethane |
5.393 |
6.611 |
-1.217 |
CCl4 |
Carbon tetrachloride |
8.809 |
10.002 |
-1.194 |
Cl2 |
Chlorine diatomic |
3.420 |
4.610 |
-1.190 |
BrCN |
Cyanogen bromide |
4.643 |
5.824 |
-1.181 |
N2O4 |
Dinitrogen tetroxide |
5.318 |
6.495 |
-1.177 |
CCl2O |
Phosgene |
5.622 |
6.790 |
-1.168 |
CH3CHBrCH3 |
i-propyl bromide |
8.437 |
9.600 |
-1.163 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.965 |
10.120 |
-1.155 |
C2H3Cl |
Ethene, chloro- |
5.259 |
6.410 |
-1.151 |
H2Se |
Hydrogen selenide |
3.630 |
4.770 |
-1.140 |
CFCl3 |
Trichloromonofluoromethane |
7.110 |
8.249 |
-1.140 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.893 |
8.030 |
-1.138 |
PF3 |
Phosphorus trifluoride |
3.280 |
4.414 |
-1.134 |
Br2 |
Bromine diatomic |
5.302 |
6.431 |
-1.129 |
CHCl3 |
Chloroform |
7.034 |
8.129 |
-1.095 |
C2H4S |
Thiirane |
5.838 |
6.910 |
-1.072 |
CH3Br |
methyl bromide |
4.553 |
5.610 |
-1.057 |
CH3CH2Cl |
Ethyl chloride |
5.555 |
6.590 |
-1.035 |
HBr |
hydrogen bromide |
2.582 |
3.616 |
-1.034 |
BBr3 |
Boron tribromide |
10.322 |
11.351 |
-1.029 |
C2H6O2S |
Dimethyl sulfone |
7.384 |
8.401 |
-1.017 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.495 |
6.499 |
-1.005 |
C6H5CHO |
benzaldehyde |
11.797 |
12.800 |
-1.004 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.152 |
8.150 |
-0.998 |
P |
Phosphorus atom |
2.639 |
3.630 |
-0.991 |
C6H5OCH3 |
Anisole |
12.125 |
13.100 |
-0.974 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.526 |
6.499 |
-0.974 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.916 |
17.886 |
-0.970 |
O3 |
Ozone |
2.117 |
3.079 |
-0.962 |
CH3SCH3 |
Dimethyl sulfide |
6.607 |
7.550 |
-0.943 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.061 |
8.000 |
-0.940 |
CF2Cl2 |
difluorodichloromethane |
5.433 |
6.370 |
-0.937 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.226 |
8.161 |
-0.935 |
CHClCCl2 |
Trichloroethylene |
8.818 |
9.751 |
-0.932 |
CF3Br |
Bromotrifluoromethane |
4.720 |
5.650 |
-0.930 |
C5H11Cl |
Pentane, 1-chloro- |
11.080 |
12.000 |
-0.920 |
C10H8 |
naphthalene |
16.490 |
17.400 |
-0.910 |
C5H12 |
Propane, 2,2-dimethyl- |
9.347 |
10.240 |
-0.892 |
C5H5N |
Pyridine |
8.601 |
9.493 |
-0.892 |
OCS |
Carbonyl sulfide |
4.198 |
5.090 |
-0.892 |
Cl |
Chlorine atom |
1.309 |
2.180 |
-0.871 |
C6H5F |
Fluorobenzene |
9.338 |
10.200 |
-0.862 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.977 |
7.830 |
-0.853 |
H2S |
Hydrogen sulfide |
2.785 |
3.631 |
-0.845 |
CH3CH2SH |
ethanethiol |
6.536 |
7.380 |
-0.844 |
CF3Cl |
Methane, chlorotrifluoro- |
3.814 |
4.650 |
-0.836 |
CH3CH2CH2CN |
Butanenitrile |
7.566 |
8.400 |
-0.834 |
P4 |
Phosphorus tetramer |
12.764 |
13.589 |
-0.825 |
C6H12 |
Cyclohexane |
10.179 |
11.000 |
-0.820 |
C2H8N2 |
Ethylenediamine |
6.386 |
7.200 |
-0.814 |
C6H5OH |
phenol |
10.102 |
10.909 |
-0.808 |
C4H5N |
Pyrrole |
7.141 |
7.940 |
-0.799 |
SeF6 |
Selenium hexafluoride |
4.523 |
5.320 |
-0.797 |
CH2ClCH2OH |
2-Chloroethanol |
6.086 |
6.880 |
-0.794 |
C4H4O |
Furan |
6.436 |
7.230 |
-0.794 |
C3H4N2 |
1H-Pyrazole |
6.448 |
7.230 |
-0.782 |
CH3CH2SH |
ethanethiol |
6.600 |
7.380 |
-0.779 |
CH2FCl |
fluorochloromethane |
3.731 |
4.509 |
-0.778 |
C6H4O2 |
parabenzoquinone |
10.454 |
11.229 |
-0.775 |
CH2CO |
Ketene |
3.631 |
4.400 |
-0.769 |
CH2CHCHO |
Acrolein |
5.618 |
6.379 |
-0.761 |
CH3Cl |
Methyl chloride |
3.656 |
4.416 |
-0.760 |
C3H8O2 |
Methane, dimethoxy- |
6.941 |
7.700 |
-0.759 |
C2H5Br |
Ethyl bromide |
6.522 |
7.280 |
-0.758 |
C6H10O |
cyclohexanone |
10.306 |
11.061 |
-0.754 |
AsH3 |
Arsine |
4.714 |
5.468 |
-0.754 |
C6H5CHCH2 |
Styrene |
13.660 |
14.409 |
-0.749 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.027 |
7.769 |
-0.743 |
C6H15N |
triethylamine |
12.637 |
13.380 |
-0.743 |
HCl |
Hydrogen chloride |
1.775 |
2.515 |
-0.740 |
CHCCH2CH3 |
1-Butyne |
6.686 |
7.410 |
-0.724 |
C6H12 |
Cyclohexane |
10.277 |
11.000 |
-0.723 |
CH3CCH |
propyne |
4.829 |
5.550 |
-0.721 |
C5H8O |
Cyclopentanone |
8.533 |
9.250 |
-0.717 |
SO2 |
Sulfur dioxide |
3.169 |
3.882 |
-0.714 |
NH2CH2CH2CH3 |
1-Propanamine |
6.998 |
7.700 |
-0.702 |
NO2 |
Nitrogen dioxide |
2.210 |
2.910 |
-0.700 |
Ar |
Argon atom |
0.982 |
1.664 |
-0.682 |
C3F8 |
perfluoropropane |
5.850 |
6.525 |
-0.675 |
N2H4 |
Hydrazine |
2.793 |
3.460 |
-0.667 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.217 |
9.879 |
-0.662 |
As4 |
Arsenic tetramer |
16.636 |
17.293 |
-0.657 |
CH3CH2COOH |
Propanoic Acid |
6.304 |
6.960 |
-0.656 |
C6H6 |
Benzene |
9.304 |
9.959 |
-0.656 |
CH3CH2CH2Br |
n-propyl bromide |
8.415 |
9.070 |
-0.655 |
C3H4N2 |
1H-Imidazole |
6.436 |
7.090 |
-0.654 |
SF6 |
Sulfur Hexafluoride |
3.841 |
4.490 |
-0.649 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.325 |
7.969 |
-0.644 |
CHF2Cl |
difluorochloromethane |
3.798 |
4.440 |
-0.641 |
NF3 |
Nitrogen trifluoride |
2.171 |
2.810 |
-0.639 |
C5H10 |
2-Pentene, (E)- |
9.204 |
9.839 |
-0.636 |
CH3CH2NH2 |
Ethylamine |
5.240 |
5.870 |
-0.630 |
SO3 |
Sulfur trioxide |
3.673 |
4.297 |
-0.624 |
C2N2 |
Cyanogen |
4.393 |
5.015 |
-0.622 |
C6H12 |
hex-1-ene |
11.029 |
11.650 |
-0.621 |
C2H2 |
Acetylene |
2.867 |
3.487 |
-0.620 |
C5H10O |
3-Pentanone |
9.310 |
9.930 |
-0.620 |
C2H6O2 |
1,2-Ethanediol |
5.090 |
5.710 |
-0.620 |
C9H20 |
Nonane |
16.751 |
17.370 |
-0.620 |
N2O |
Nitrous oxide |
2.381 |
2.998 |
-0.617 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.389 |
8.000 |
-0.611 |
F2SO |
Thionyl Fluoride |
3.316 |
3.927 |
-0.610 |
CH2CHCHO |
Acrolein |
5.769 |
6.379 |
-0.610 |
CF3CHF2 |
pentafluoroethane |
4.017 |
4.623 |
-0.606 |
CH3NO2 |
Methane, nitro- |
4.194 |
4.800 |
-0.605 |
C5H10 |
Cyclopentane |
8.565 |
9.170 |
-0.605 |
C2H4 |
Ethylene |
3.584 |
4.188 |
-0.604 |
C4H6O2 |
2,3-Butanedione |
7.597 |
8.201 |
-0.603 |
C3H7NO |
dimethylformamide |
7.207 |
7.809 |
-0.603 |
CH3COCH2CH3 |
2-Butanone |
7.589 |
8.190 |
-0.602 |
CHOCHCHCH3 |
2-Butenal |
7.907 |
8.500 |
-0.593 |
C6H5Cl |
chlorobenzene |
11.272 |
11.861 |
-0.588 |
C2F6 |
hexafluoroethane |
4.081 |
4.668 |
-0.587 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.963 |
4.549 |
-0.586 |
CH3COOH |
Acetic acid |
4.566 |
5.149 |
-0.584 |
C5H11N |
Piperidine |
9.742 |
10.320 |
-0.577 |
GeF4 |
Germanium tetrafluoride |
3.474 |
4.050 |
-0.576 |
CH3CCCH3 |
2-Butyne |
6.907 |
7.480 |
-0.573 |
C4H10O |
Methyl propyl ether |
8.289 |
8.860 |
-0.571 |
CH2CHCH2CH2CH3 |
1-pentene |
9.080 |
9.650 |
-0.570 |
CHOCH2CH2CH3 |
Butanal |
7.619 |
8.180 |
-0.561 |
CHONH2 |
formamide |
3.522 |
4.080 |
-0.558 |
C2H4O |
Ethylene oxide |
3.873 |
4.431 |
-0.558 |
CHONH2 |
formamide |
3.522 |
4.080 |
-0.558 |
C3H6 |
Cyclopropane |
5.093 |
5.640 |
-0.547 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.508 |
8.049 |
-0.541 |
Si2H6 |
disilane |
8.875 |
9.410 |
-0.535 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.347 |
7.880 |
-0.534 |
C5H10O |
2-Pentanone |
9.397 |
9.930 |
-0.533 |
C6H5CH3 |
toluene |
11.332 |
11.861 |
-0.528 |
C4H4S |
Thiophene |
8.484 |
9.010 |
-0.525 |
CH3CH2OH |
Ethanol |
4.591 |
5.112 |
-0.522 |
C6H10 |
1-Hexyne |
10.381 |
10.900 |
-0.520 |
CH2F2 |
Methane, difluoro- |
2.242 |
2.761 |
-0.519 |
CH3CH2CHO |
Propanal |
5.832 |
6.350 |
-0.518 |
CHF3 |
Methane, trifluoro- |
2.286 |
2.801 |
-0.515 |
CH3SH |
Methanethiol |
4.675 |
5.186 |
-0.511 |
C5H12O |
Propane, 1-ethoxy- |
10.169 |
10.680 |
-0.511 |
CF4 |
Carbon tetrafluoride |
2.319 |
2.824 |
-0.506 |
C5H11N |
Piperidine |
9.815 |
10.320 |
-0.504 |
CH3OCH3 |
Dimethyl ether |
4.657 |
5.160 |
-0.503 |
C3H8O3 |
1,2,3-Propanetriol |
7.357 |
7.860 |
-0.502 |
O2 |
Oxygen diatomic |
1.060 |
1.562 |
-0.502 |
C2H5CN |
ethyl cyanide |
5.739 |
6.240 |
-0.501 |
CH2CHCH3 |
Propene |
5.494 |
5.990 |
-0.496 |
C10H22 |
Decane |
18.610 |
19.100 |
-0.490 |
CH2CHCH2CH3 |
1-Butene |
7.351 |
7.830 |
-0.479 |
H2CO |
Formaldehyde |
2.291 |
2.770 |
-0.478 |
C5H12 |
Pentane |
9.405 |
9.879 |
-0.475 |
NH3 |
Ammonia |
1.634 |
2.103 |
-0.469 |
CH3CONH2 |
Acetamide |
5.204 |
5.670 |
-0.466 |
HCOOH |
Formic acid |
2.855 |
3.319 |
-0.464 |
CH3COOCH3 |
methyl acetate |
6.347 |
6.811 |
-0.464 |
CH3OCHO |
methyl formate |
4.587 |
5.050 |
-0.463 |
CH2CHCH2CH2CH3 |
1-pentene |
9.187 |
9.650 |
-0.463 |
C3H7ONO |
Propyl nitrite |
8.037 |
8.500 |
-0.463 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.947 |
4.400 |
-0.453 |
HCOOC2H5 |
Ethyl formate |
6.431 |
6.880 |
-0.450 |
C6H5NO2 |
Nitrobenzene |
11.810 |
12.259 |
-0.449 |
H2O |
Water |
1.053 |
1.501 |
-0.448 |
HCN |
Hydrogen cyanide |
2.148 |
2.593 |
-0.445 |
SiF4 |
Silicon tetrafluoride |
2.878 |
3.319 |
-0.441 |
B |
Boron atom |
2.590 |
3.030 |
-0.440 |
C4H10O |
2-Butanol, (.+/-.)- |
8.136 |
8.570 |
-0.434 |
O2 |
Oxygen diatomic |
1.131 |
1.562 |
-0.431 |
CH3COCH3 |
Acetone |
5.842 |
6.270 |
-0.428 |
C4H8O2 |
1,4-Dioxane |
8.003 |
8.430 |
-0.428 |
CH3OH |
Methyl alcohol |
2.786 |
3.210 |
-0.424 |
C4H10O |
1-Butanol |
8.146 |
8.570 |
-0.423 |
CH3CH(CH3)CH3 |
Isobutane |
7.595 |
8.009 |
-0.414 |
CH3CH2CH2CH3 |
Butane |
7.606 |
8.020 |
-0.414 |
NO |
Nitric oxide |
1.285 |
1.698 |
-0.414 |
HCOOH |
Formic acid |
2.909 |
3.319 |
-0.410 |
C6H14 |
Hexane |
11.224 |
11.630 |
-0.406 |
C4H8O2 |
Ethyl acetate |
8.220 |
8.620 |
-0.400 |
C10H16 |
adamantane |
15.531 |
15.930 |
-0.399 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.336 |
13.729 |
-0.393 |
C4H5N |
(E)-2-Butenenitrile |
7.809 |
8.201 |
-0.392 |
BF3 |
Borane, trifluoro- |
2.030 |
2.420 |
-0.390 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.501 |
7.880 |
-0.379 |
SiH4 |
Silane |
4.402 |
4.777 |
-0.375 |
C3H6O3 |
1,3,5-Trioxane |
6.648 |
7.020 |
-0.372 |
CO2 |
Carbon dioxide |
2.139 |
2.507 |
-0.369 |
PF5 |
Phosphorus pentafluoride |
3.283 |
3.650 |
-0.367 |
C3H7ONO |
Propyl nitrite |
8.134 |
8.500 |
-0.366 |
CH3NH2 |
methyl amine |
3.390 |
3.754 |
-0.363 |
C4H10O |
Ethoxy ethane |
8.367 |
8.730 |
-0.363 |
C3H7OC3H7 |
di-n-propyl ether |
11.859 |
12.219 |
-0.360 |
F2 |
Fluorine diatomic |
0.809 |
1.160 |
-0.351 |
C8H18 |
Octane |
14.900 |
15.239 |
-0.339 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.252 |
9.591 |
-0.339 |
C3H7OH |
1-Propanol |
6.337 |
6.670 |
-0.333 |
CH2CCH2 |
allene |
5.368 |
5.690 |
-0.322 |
B2H6 |
Diborane |
4.797 |
5.115 |
-0.318 |
C3H7OH |
1-Propanol |
6.353 |
6.670 |
-0.317 |
CH3CN |
Acetonitrile |
3.963 |
4.280 |
-0.316 |
C7H16 |
heptane |
13.055 |
13.371 |
-0.315 |
CH3F |
Methyl fluoride |
2.227 |
2.540 |
-0.313 |
C4H2 |
Diacetylene |
6.517 |
6.811 |
-0.294 |
PH3 |
Phosphine |
3.949 |
4.237 |
-0.288 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.393 |
6.670 |
-0.277 |
N2 |
Nitrogen diatomic |
1.435 |
1.710 |
-0.275 |
CO |
Carbon monoxide |
1.685 |
1.953 |
-0.268 |
HF |
Hydrogen fluoride |
0.539 |
0.800 |
-0.261 |
FCN |
Cyanogen fluoride |
2.304 |
2.550 |
-0.246 |
C3H7OC3H7 |
di-n-propyl ether |
11.980 |
12.219 |
-0.239 |
C2H6 |
Ethane |
3.994 |
4.226 |
-0.232 |
Ne |
Neon atom |
0.155 |
0.381 |
-0.226 |
C3F6 |
hexafluoropropene |
5.622 |
5.838 |
-0.216 |
C3H5Cl |
1-Propene, 3-chloro- |
7.202 |
7.400 |
-0.198 |
HD |
Deuterium hydride |
0.597 |
0.791 |
-0.194 |
C2H6 |
Ethane |
4.035 |
4.226 |
-0.191 |
H2 |
Hydrogen diatomic |
0.597 |
0.787 |
-0.191 |
D2 |
Deuterium diatomic |
0.597 |
0.783 |
-0.186 |
CH4 |
Methane |
2.262 |
2.448 |
-0.186 |
CH3NHCH3 |
Dimethylamine |
5.269 |
5.447 |
-0.178 |
C2H5F |
fluoroethane |
3.996 |
4.164 |
-0.168 |
C6H5CN |
phenyl cyanide |
11.828 |
11.981 |
-0.153 |
CH3CHO |
Acetaldehyde |
4.130 |
4.278 |
-0.148 |
C3H8 |
Propane |
5.819 |
5.921 |
-0.103 |
C2H5SC2H5 |
Diethyl sulfide |
10.460 |
10.549 |
-0.090 |
H2+ |
Hydrogen cation |
0.408 |
0.469 |
-0.062 |
C3H2N2 |
Malononitrile |
5.734 |
5.790 |
-0.056 |
CO |
Carbon monoxide |
1.961 |
1.953 |
0.008 |
GeH4 |
Germane |
4.846 |
4.770 |
0.076 |
N(CH3)3 |
Trimethylamine |
7.170 |
7.076 |
0.094 |
C6F6 |
hexafluorobenzene |
9.759 |
9.580 |
0.179 |
C5H8 |
Spiropentane |
8.272 |
8.049 |
0.223 |
C12H10 |
biphenyl |
19.986 |
19.640 |
0.345 |
N2 |
Nitrogen diatomic |
2.159 |
1.710 |
0.449 |
C24H12 |
Coronene |
43.024 |
42.499 |
0.525 |
C5H12 |
Butane, 2-methyl- |
9.344 |
8.770 |
0.574 |
B3N3H6 |
borazine |
8.718 |
8.000 |
0.717 |
C10H8 |
Azulene |
18.001 |
15.520 |
2.481 |
CaO |
Calcium monoxide |
7.241 |
2.841 |
4.401 |
MgO |
magnesium oxide |
7.310 |
1.750 |
5.560 |