species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.056 |
|
|
ClF3 |
Chlorine trifluoride |
3.238 |
7.483 |
-4.246 |
ClF3 |
Chlorine trifluoride |
3.797 |
7.483 |
-3.687 |
SiH3Cl |
chlorosilane |
5.682 |
9.113 |
-3.431 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.091 |
12.499 |
-3.408 |
Li |
Lithium atom |
21.260 |
24.330 |
-3.070 |
C60 |
Buckminsterfullerene |
76.151 |
79.000 |
-2.849 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.320 |
10.000 |
-2.680 |
C6H5Br |
bromobenzene |
12.226 |
14.700 |
-2.474 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.134 |
11.301 |
-2.167 |
PBr3 |
Phosphorus tribromide |
12.270 |
14.380 |
-2.110 |
C16H10 |
Pyrene |
27.710 |
29.720 |
-2.010 |
CHBr3 |
bromoform |
9.937 |
11.840 |
-1.903 |
CSe2 |
Carbon diselenide |
9.376 |
11.269 |
-1.894 |
PCl3 |
Phosphorus trichloride |
8.747 |
10.634 |
-1.887 |
CH2CHCHCH2 |
1,3-Butadiene |
7.089 |
8.881 |
-1.791 |
AsCl3 |
Arsenous trichloride |
9.587 |
11.370 |
-1.783 |
CS2 |
Carbon disulfide |
6.968 |
8.749 |
-1.780 |
C5H12O |
1-Pentanol |
9.878 |
11.581 |
-1.702 |
BCl3 |
Borane, trichloro- |
7.086 |
8.700 |
-1.614 |
GeCl4 |
Germanium Tetrachloride |
10.883 |
12.490 |
-1.608 |
Cl2CS |
Thiophosgene |
7.982 |
9.573 |
-1.590 |
BeH2 |
beryllium dihydride |
2.790 |
4.340 |
-1.550 |
CH2Br2 |
dibromomethane |
7.149 |
8.680 |
-1.531 |
C14H10 |
Anthracene |
25.178 |
26.700 |
-1.522 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.752 |
10.260 |
-1.508 |
CCl3CHO |
trichloroacetaldehyde |
8.999 |
10.500 |
-1.502 |
CH2Cl2 |
Methylene chloride |
5.219 |
6.659 |
-1.440 |
C2H3Br |
vinyl bromide |
6.159 |
7.590 |
-1.431 |
HCCCl |
Chloroacetylene |
4.660 |
6.070 |
-1.409 |
N2O4 |
Dinitrogen tetroxide |
5.117 |
6.495 |
-1.378 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.255 |
15.610 |
-1.355 |
CCl4 |
Carbon tetrachloride |
8.655 |
10.002 |
-1.348 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.070 |
8.401 |
-1.330 |
SiCl4 |
Silane, tetrachloro- |
9.958 |
11.269 |
-1.312 |
CHFCl2 |
fluorodichloromethane |
5.313 |
6.611 |
-1.298 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.822 |
10.120 |
-1.297 |
CH2CHCHCH2 |
1,3-Butadiene |
7.588 |
8.881 |
-1.293 |
CFCl3 |
Trichloromonofluoromethane |
6.988 |
8.249 |
-1.261 |
CCl2O |
Phosgene |
5.530 |
6.790 |
-1.260 |
CH3CHBrCH3 |
i-propyl bromide |
8.342 |
9.600 |
-1.258 |
Cl2 |
Chlorine diatomic |
3.365 |
4.610 |
-1.245 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.672 |
17.886 |
-1.214 |
CHCl3 |
Chloroform |
6.922 |
8.129 |
-1.208 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.830 |
8.030 |
-1.200 |
BrCN |
Cyanogen bromide |
4.629 |
5.824 |
-1.195 |
C2H3Cl |
Ethene, chloro- |
5.220 |
6.410 |
-1.191 |
Br2 |
Bromine diatomic |
5.244 |
6.431 |
-1.187 |
PF3 |
Phosphorus trifluoride |
3.260 |
4.414 |
-1.155 |
H2Se |
Hydrogen selenide |
3.627 |
4.770 |
-1.143 |
C2H4S |
Thiirane |
5.773 |
6.910 |
-1.137 |
C2H6O2S |
Dimethyl sulfone |
7.264 |
8.401 |
-1.137 |
CH3Br |
methyl bromide |
4.509 |
5.610 |
-1.101 |
BBr3 |
Boron tribromide |
10.252 |
11.351 |
-1.098 |
C6H5CHO |
benzaldehyde |
11.703 |
12.800 |
-1.097 |
CH3CH2Cl |
Ethyl chloride |
5.494 |
6.590 |
-1.096 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.081 |
8.150 |
-1.070 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.431 |
6.499 |
-1.069 |
C6H5OCH3 |
Anisole |
12.034 |
13.100 |
-1.065 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.124 |
8.161 |
-1.036 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.465 |
6.499 |
-1.034 |
CHClCCl2 |
Trichloroethylene |
8.720 |
9.751 |
-1.031 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.970 |
8.000 |
-1.031 |
HBr |
hydrogen bromide |
2.586 |
3.616 |
-1.030 |
C5H11Cl |
Pentane, 1-chloro- |
10.971 |
12.000 |
-1.029 |
CF2Cl2 |
difluorodichloromethane |
5.349 |
6.370 |
-1.022 |
C10H8 |
naphthalene |
16.380 |
17.400 |
-1.020 |
CH3SCH3 |
Dimethyl sulfide |
6.539 |
7.550 |
-1.011 |
P4 |
Phosphorus tetramer |
12.579 |
13.589 |
-1.010 |
O3 |
Ozone |
2.088 |
3.079 |
-0.991 |
CF3Br |
Bromotrifluoromethane |
4.663 |
5.650 |
-0.987 |
P |
Phosphorus atom |
2.661 |
3.630 |
-0.969 |
C5H12 |
Propane, 2,2-dimethyl- |
9.285 |
10.240 |
-0.954 |
C5H5N |
Pyridine |
8.549 |
9.493 |
-0.945 |
As4 |
Arsenic tetramer |
16.356 |
17.293 |
-0.937 |
SeF6 |
Selenium hexafluoride |
4.390 |
5.320 |
-0.930 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.909 |
7.830 |
-0.921 |
C6H5F |
Fluorobenzene |
9.282 |
10.200 |
-0.918 |
OCS |
Carbonyl sulfide |
4.179 |
5.090 |
-0.912 |
C6H12 |
Cyclohexane |
10.097 |
11.000 |
-0.902 |
CH3CH2SH |
ethanethiol |
6.478 |
7.380 |
-0.902 |
C6H5OH |
phenol |
10.009 |
10.909 |
-0.901 |
CF3Cl |
Methane, chlorotrifluoro- |
3.761 |
4.650 |
-0.889 |
CH3CH2CH2CN |
Butanenitrile |
7.520 |
8.400 |
-0.880 |
C2H8N2 |
Ethylenediamine |
6.325 |
7.200 |
-0.875 |
C6H15N |
triethylamine |
12.511 |
13.380 |
-0.869 |
CH2ClCH2OH |
2-Chloroethanol |
6.013 |
6.880 |
-0.868 |
C3H4N2 |
1H-Pyrazole |
6.369 |
7.230 |
-0.861 |
C6H4O2 |
parabenzoquinone |
10.372 |
11.229 |
-0.857 |
H2S |
Hydrogen sulfide |
2.775 |
3.631 |
-0.855 |
CH3CH2SH |
ethanethiol |
6.537 |
7.380 |
-0.843 |
C4H5N |
Pyrrole |
7.098 |
7.940 |
-0.842 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.159 |
8.000 |
-0.842 |
C6H10O |
cyclohexanone |
10.219 |
11.061 |
-0.841 |
C6H5CHCH2 |
Styrene |
13.572 |
14.409 |
-0.838 |
C4H4O |
Furan |
6.396 |
7.230 |
-0.834 |
C2H5Br |
Ethyl bromide |
6.451 |
7.280 |
-0.829 |
CH2FCl |
fluorochloromethane |
3.688 |
4.509 |
-0.822 |
CH2CHCHO |
Acrolein |
5.572 |
6.379 |
-0.808 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.972 |
7.769 |
-0.798 |
CH3Cl |
Methyl chloride |
3.618 |
4.416 |
-0.798 |
C6H12 |
Cyclohexane |
10.206 |
11.000 |
-0.794 |
C5H8O |
Cyclopentanone |
8.462 |
9.250 |
-0.788 |
CH2CO |
Ketene |
3.613 |
4.400 |
-0.787 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.204 |
7.969 |
-0.765 |
C3F8 |
perfluoropropane |
5.763 |
6.525 |
-0.762 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.119 |
9.879 |
-0.760 |
AsH3 |
Arsine |
4.709 |
5.468 |
-0.759 |
CHCCH2CH3 |
1-Butyne |
6.652 |
7.410 |
-0.758 |
NH2CH2CH2CH3 |
1-Propanamine |
6.942 |
7.700 |
-0.757 |
HCl |
Hydrogen chloride |
1.769 |
2.515 |
-0.746 |
CH3CH2CH2Br |
n-propyl bromide |
8.324 |
9.070 |
-0.746 |
SO2 |
Sulfur dioxide |
3.140 |
3.882 |
-0.743 |
SF6 |
Sulfur Hexafluoride |
3.748 |
4.490 |
-0.742 |
C9H20 |
Nonane |
16.632 |
17.370 |
-0.738 |
CH3CCH |
propyne |
4.815 |
5.550 |
-0.735 |
C6H5NH2 |
aniline |
10.852 |
11.581 |
-0.729 |
NO2 |
Nitrogen dioxide |
2.189 |
2.910 |
-0.721 |
CH3CH2COOH |
Propanoic Acid |
6.240 |
6.960 |
-0.720 |
C6H6 |
Benzene |
9.253 |
9.959 |
-0.706 |
N2H4 |
Hydrazine |
2.759 |
3.460 |
-0.701 |
C3H4N2 |
1H-Imidazole |
6.389 |
7.090 |
-0.701 |
NF3 |
Nitrogen trifluoride |
2.110 |
2.810 |
-0.700 |
C5H10 |
Cyclopentane |
8.472 |
9.170 |
-0.698 |
C5H10O |
3-Pentanone |
9.235 |
9.930 |
-0.695 |
CHF2Cl |
difluorochloromethane |
3.748 |
4.440 |
-0.692 |
C6H12 |
hex-1-ene |
10.963 |
11.650 |
-0.687 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.314 |
8.000 |
-0.686 |
C5H10 |
2-Pentene, (E)- |
9.154 |
9.839 |
-0.685 |
CH3COCH2CH3 |
2-Butanone |
7.505 |
8.190 |
-0.685 |
SO3 |
Sulfur trioxide |
3.615 |
4.297 |
-0.682 |
Ar |
Argon atom |
0.986 |
1.664 |
-0.679 |
C4H6O2 |
2,3-Butanedione |
7.524 |
8.201 |
-0.676 |
C6H5Cl |
chlorobenzene |
11.190 |
11.861 |
-0.671 |
CH3CH2NH2 |
Ethylamine |
5.200 |
5.870 |
-0.670 |
C2H6O2 |
1,2-Ethanediol |
5.041 |
5.710 |
-0.669 |
C3H7NO |
dimethylformamide |
7.149 |
7.809 |
-0.660 |
F2SO |
Thionyl Fluoride |
3.267 |
3.927 |
-0.660 |
C5H11N |
Piperidine |
9.660 |
10.320 |
-0.659 |
CF3CHF2 |
pentafluoroethane |
3.966 |
4.623 |
-0.658 |
CH3NO2 |
Methane, nitro- |
4.147 |
4.800 |
-0.653 |
CH2CHCHO |
Acrolein |
5.728 |
6.379 |
-0.651 |
GeF4 |
Germanium tetrafluoride |
3.402 |
4.050 |
-0.648 |
C2F6 |
hexafluoroethane |
4.020 |
4.668 |
-0.647 |
CHOCHCHCH3 |
2-Butenal |
7.854 |
8.500 |
-0.646 |
C2N2 |
Cyanogen |
4.369 |
5.015 |
-0.645 |
C4H10O |
Methyl propyl ether |
8.218 |
8.860 |
-0.642 |
N2O |
Nitrous oxide |
2.365 |
2.998 |
-0.633 |
CH3COOH |
Acetic acid |
4.516 |
5.149 |
-0.633 |
C5H10O |
2-Pentanone |
9.297 |
9.930 |
-0.633 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.919 |
4.549 |
-0.630 |
CH2CHCH2CH2CH3 |
1-pentene |
9.025 |
9.650 |
-0.625 |
C2H2 |
Acetylene |
2.862 |
3.487 |
-0.625 |
C3H8O2 |
Methane, dimethoxy- |
7.075 |
7.700 |
-0.624 |
C10H22 |
Decane |
18.480 |
19.100 |
-0.620 |
CHOCH2CH2CH3 |
Butanal |
7.561 |
8.180 |
-0.619 |
C2H4 |
Ethylene |
3.573 |
4.188 |
-0.614 |
C5H12O |
Propane, 1-ethoxy- |
10.078 |
10.680 |
-0.602 |
CHONH2 |
formamide |
3.480 |
4.080 |
-0.600 |
CHONH2 |
formamide |
3.480 |
4.080 |
-0.599 |
C3H8O3 |
1,2,3-Propanetriol |
7.262 |
7.860 |
-0.597 |
CH3CCCH3 |
2-Butyne |
6.887 |
7.480 |
-0.593 |
C2H4O |
Ethylene oxide |
3.838 |
4.431 |
-0.592 |
C6H5CH3 |
toluene |
11.269 |
11.861 |
-0.591 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.461 |
8.049 |
-0.588 |
C3H7ONO |
Propyl nitrite |
7.913 |
8.500 |
-0.587 |
C3H7ONO |
Propyl nitrite |
7.913 |
8.500 |
-0.587 |
C3H6 |
Cyclopropane |
5.053 |
5.640 |
-0.587 |
C4H4S |
Thiophene |
8.423 |
9.010 |
-0.587 |
C5H11N |
Piperidine |
9.734 |
10.320 |
-0.586 |
C6H10 |
1-Hexyne |
10.324 |
10.900 |
-0.576 |
C6H5NO2 |
Nitrobenzene |
11.686 |
12.259 |
-0.573 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.310 |
7.880 |
-0.570 |
CH3CH2CHO |
Propanal |
5.785 |
6.350 |
-0.564 |
CH3CH2OH |
Ethanol |
4.552 |
5.112 |
-0.561 |
CH3SH |
Methanethiol |
4.634 |
5.186 |
-0.553 |
CH3OCH3 |
Dimethyl ether |
4.617 |
5.160 |
-0.543 |
CHF3 |
Methane, trifluoro- |
2.260 |
2.801 |
-0.540 |
CF4 |
Carbon tetrafluoride |
2.285 |
2.824 |
-0.539 |
C5H12 |
Pentane |
9.340 |
9.879 |
-0.539 |
CH2F2 |
Methane, difluoro- |
2.224 |
2.761 |
-0.537 |
C2H5CN |
ethyl cyanide |
5.705 |
6.240 |
-0.535 |
CH3CH2CH2CH3 |
Butane |
7.489 |
8.020 |
-0.531 |
CH2CHCH2CH3 |
1-Butene |
7.310 |
7.830 |
-0.520 |
CH2CHCH3 |
Propene |
5.469 |
5.990 |
-0.520 |
CH2CHCH2CH2CH3 |
1-pentene |
9.133 |
9.650 |
-0.516 |
HCOOC2H5 |
Ethyl formate |
6.364 |
6.880 |
-0.516 |
C10H16 |
adamantane |
15.416 |
15.930 |
-0.514 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.216 |
13.729 |
-0.513 |
CH3CONH2 |
Acetamide |
5.156 |
5.670 |
-0.513 |
C4H10O |
2-Butanol, (.+/-.)- |
8.057 |
8.570 |
-0.512 |
CH3OCHO |
methyl formate |
4.538 |
5.050 |
-0.512 |
O2 |
Oxygen diatomic |
1.051 |
1.562 |
-0.511 |
C4H8O2 |
1,4-Dioxane |
7.920 |
8.430 |
-0.510 |
CH3COOCH3 |
methyl acetate |
6.300 |
6.811 |
-0.510 |
HCOOH |
Formic acid |
2.822 |
3.319 |
-0.498 |
H2CO |
Formaldehyde |
2.276 |
2.770 |
-0.494 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.907 |
4.400 |
-0.492 |
C4H10O |
1-Butanol |
8.081 |
8.570 |
-0.489 |
C4H8O2 |
Ethyl acetate |
8.136 |
8.620 |
-0.484 |
NH3 |
Ammonia |
1.621 |
2.103 |
-0.481 |
C6H14 |
Hexane |
11.149 |
11.630 |
-0.480 |
CH3COCH3 |
Acetone |
5.790 |
6.270 |
-0.480 |
Si2H6 |
disilane |
8.931 |
9.410 |
-0.479 |
SiF4 |
Silicon tetrafluoride |
2.847 |
3.319 |
-0.472 |
CH3CH2CH2CH3 |
Butane |
7.555 |
8.020 |
-0.465 |
C3H7OC3H7 |
di-n-propyl ether |
11.757 |
12.219 |
-0.463 |
CH3CH(CH3)CH3 |
Isobutane |
7.547 |
8.009 |
-0.463 |
H2O |
Water |
1.041 |
1.501 |
-0.460 |
HCN |
Hydrogen cyanide |
2.141 |
2.593 |
-0.452 |
HCOOH |
Formic acid |
2.873 |
3.319 |
-0.447 |
CH3OH |
Methyl alcohol |
2.764 |
3.210 |
-0.446 |
C3H6O3 |
1,3,5-Trioxane |
6.577 |
7.020 |
-0.443 |
C8H18 |
Octane |
14.799 |
15.239 |
-0.440 |
C4H10O |
Ethoxy ethane |
8.290 |
8.730 |
-0.439 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.443 |
7.880 |
-0.437 |
O2 |
Oxygen diatomic |
1.126 |
1.562 |
-0.436 |
C4H5N |
(E)-2-Butenenitrile |
7.771 |
8.201 |
-0.430 |
NO |
Nitric oxide |
1.280 |
1.698 |
-0.418 |
BF3 |
Borane, trifluoro- |
2.007 |
2.420 |
-0.413 |
PF5 |
Phosphorus pentafluoride |
3.239 |
3.650 |
-0.410 |
C7H16 |
heptane |
12.966 |
13.371 |
-0.405 |
B |
Boron atom |
2.631 |
3.030 |
-0.399 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.192 |
9.591 |
-0.398 |
CH3NH2 |
methyl amine |
3.364 |
3.754 |
-0.390 |
CO2 |
Carbon dioxide |
2.120 |
2.507 |
-0.387 |
C3H7OH |
1-Propanol |
6.286 |
6.670 |
-0.384 |
C3H7OH |
1-Propanol |
6.302 |
6.670 |
-0.368 |
F2 |
Fluorine diatomic |
0.795 |
1.160 |
-0.365 |
CH2CCH2 |
allene |
5.344 |
5.690 |
-0.346 |
C3H7OC3H7 |
di-n-propyl ether |
11.873 |
12.219 |
-0.346 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.327 |
6.670 |
-0.343 |
CH3CN |
Acetonitrile |
3.947 |
4.280 |
-0.333 |
SiH4 |
Silane |
4.450 |
4.777 |
-0.328 |
CH3F |
Methyl fluoride |
2.215 |
2.540 |
-0.325 |
C4H2 |
Diacetylene |
6.493 |
6.811 |
-0.317 |
C3F6 |
hexafluoropropene |
5.548 |
5.838 |
-0.291 |
B2H6 |
Diborane |
4.827 |
5.115 |
-0.289 |
PH3 |
Phosphine |
3.951 |
4.237 |
-0.285 |
N2 |
Nitrogen diatomic |
1.433 |
1.710 |
-0.277 |
CO |
Carbon monoxide |
1.681 |
1.953 |
-0.272 |
HF |
Hydrogen fluoride |
0.533 |
0.800 |
-0.267 |
FCN |
Cyanogen fluoride |
2.288 |
2.550 |
-0.262 |
C2H6 |
Ethane |
3.969 |
4.226 |
-0.257 |
CH3NHCH3 |
Dimethylamine |
5.227 |
5.447 |
-0.220 |
C2H6 |
Ethane |
4.009 |
4.226 |
-0.217 |
C2H5SC2H5 |
Diethyl sulfide |
10.351 |
10.549 |
-0.199 |
CH4 |
Methane |
2.250 |
2.448 |
-0.198 |
C2H5F |
fluoroethane |
3.969 |
4.164 |
-0.195 |
HD |
Deuterium hydride |
0.601 |
0.791 |
-0.190 |
H2 |
Hydrogen diatomic |
0.600 |
0.787 |
-0.187 |
CH3CHO |
Acetaldehyde |
4.094 |
4.278 |
-0.185 |
D2 |
Deuterium diatomic |
0.601 |
0.783 |
-0.182 |
CH3COCH3 |
Acetone |
6.122 |
6.270 |
-0.148 |
C3H8 |
Propane |
5.781 |
5.921 |
-0.141 |
CO |
Carbon monoxide |
1.867 |
1.953 |
-0.086 |
C3H2N2 |
Malononitrile |
5.710 |
5.790 |
-0.080 |
H2+ |
Hydrogen cation |
0.403 |
0.469 |
-0.067 |
N(CH3)3 |
Trimethylamine |
7.109 |
7.076 |
0.033 |
C6F6 |
hexafluorobenzene |
9.650 |
9.580 |
0.069 |
GeH4 |
Germane |
4.850 |
4.770 |
0.080 |
C5H8 |
Spiropentane |
8.201 |
8.049 |
0.152 |
C24H12 |
Coronene |
42.691 |
42.499 |
0.192 |
C12H10 |
biphenyl |
19.882 |
19.640 |
0.241 |
C5H12 |
Butane, 2-methyl- |
9.270 |
8.770 |
0.501 |
N2 |
Nitrogen diatomic |
2.273 |
1.710 |
0.563 |
B3N3H6 |
borazine |
8.673 |
8.000 |
0.673 |
Be |
Beryllium atom |
6.416 |
5.600 |
0.816 |
C10H8 |
Azulene |
17.890 |
15.520 |
2.370 |
CaO |
Calcium monoxide |
6.664 |
2.841 |
3.824 |
MgO |
magnesium oxide |
7.674 |
1.750 |
5.924 |