species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.424 |
|
|
ClF3 |
Chlorine trifluoride |
3.318 |
7.483 |
-4.166 |
ClF3 |
Chlorine trifluoride |
3.817 |
7.483 |
-3.667 |
SiH3Cl |
chlorosilane |
5.939 |
9.113 |
-3.175 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
9.479 |
12.499 |
-3.020 |
C6H5Br |
bromobenzene |
12.464 |
14.700 |
-2.236 |
CSe2 |
Carbon diselenide |
9.251 |
11.269 |
-2.018 |
C60 |
Buckminsterfullerene |
76.989 |
79.000 |
-2.010 |
PBr3 |
Phosphorus tribromide |
12.437 |
14.380 |
-1.943 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
9.496 |
11.301 |
-1.804 |
CHBr3 |
bromoform |
10.071 |
11.840 |
-1.769 |
CS2 |
Carbon disulfide |
6.982 |
8.749 |
-1.767 |
CH2CHCHCH2 |
1,3-Butadiene |
7.272 |
8.881 |
-1.609 |
AsCl3 |
Arsenous trichloride |
9.773 |
11.370 |
-1.597 |
CH2Br2 |
dibromomethane |
7.235 |
8.680 |
-1.445 |
Cl2CS |
Thiophosgene |
8.159 |
9.573 |
-1.413 |
BCl3 |
Borane, trichloro- |
7.314 |
8.700 |
-1.385 |
BeH2 |
beryllium dihydride |
2.958 |
4.340 |
-1.383 |
C16H10 |
Pyrene |
28.372 |
29.720 |
-1.348 |
CH2Cl2 |
Methylene chloride |
5.337 |
6.659 |
-1.322 |
HCCCl |
Chloroacetylene |
4.768 |
6.070 |
-1.302 |
Cl2 |
Chlorine diatomic |
3.360 |
4.610 |
-1.250 |
Br2 |
Bromine diatomic |
5.184 |
6.431 |
-1.247 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
9.026 |
10.260 |
-1.235 |
C5H12O |
1-Pentanol |
10.368 |
11.581 |
-1.212 |
As4 |
Arsenic tetramer |
16.131 |
17.293 |
-1.162 |
CCl3CHO |
trichloroacetaldehyde |
9.345 |
10.500 |
-1.155 |
CCl4 |
Carbon tetrachloride |
8.855 |
10.002 |
-1.148 |
CHFCl2 |
fluorodichloromethane |
5.465 |
6.611 |
-1.145 |
BrCN |
Cyanogen bromide |
4.714 |
5.824 |
-1.110 |
CH2CHCHCH2 |
1,3-Butadiene |
7.776 |
8.881 |
-1.104 |
CCl2O |
Phosgene |
5.687 |
6.790 |
-1.103 |
H2Se |
Hydrogen selenide |
3.677 |
4.770 |
-1.093 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.310 |
8.401 |
-1.091 |
CFCl3 |
Trichloromonofluoromethane |
7.160 |
8.249 |
-1.089 |
C2H3Cl |
Ethene, chloro- |
5.348 |
6.410 |
-1.062 |
CH3Br |
methyl bromide |
4.558 |
5.610 |
-1.052 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.981 |
8.030 |
-1.049 |
CHCl3 |
Chloroform |
7.091 |
8.129 |
-1.039 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
9.086 |
10.120 |
-1.033 |
C2H4S |
Thiirane |
5.889 |
6.910 |
-1.021 |
HBr |
hydrogen bromide |
2.601 |
3.616 |
-1.015 |
O3 |
Ozone |
2.078 |
3.079 |
-1.002 |
P |
Phosphorus atom |
2.638 |
3.630 |
-0.992 |
CH3CHBrCH3 |
i-propyl bromide |
8.616 |
9.600 |
-0.984 |
CH3CH2Cl |
Ethyl chloride |
5.686 |
6.590 |
-0.904 |
BBr3 |
Boron tribromide |
10.455 |
11.351 |
-0.896 |
CF3Br |
Bromotrifluoromethane |
4.767 |
5.650 |
-0.883 |
CF2Cl2 |
difluorodichloromethane |
5.490 |
6.370 |
-0.881 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.274 |
8.150 |
-0.876 |
C14H10 |
Anthracene |
25.826 |
26.700 |
-0.874 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.628 |
6.499 |
-0.871 |
OCS |
Carbonyl sulfide |
4.226 |
5.090 |
-0.865 |
C2H6O2S |
Dimethyl sulfone |
7.575 |
8.401 |
-0.825 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.678 |
6.499 |
-0.821 |
CHClCCl2 |
Trichloroethylene |
8.935 |
9.751 |
-0.816 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.188 |
8.000 |
-0.813 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
7.358 |
8.161 |
-0.803 |
CH3SCH3 |
Dimethyl sulfide |
6.749 |
7.550 |
-0.801 |
H2S |
Hydrogen sulfide |
2.842 |
3.631 |
-0.789 |
CF3Cl |
Methane, chlorotrifluoro- |
3.878 |
4.650 |
-0.772 |
C5H5N |
Pyridine |
8.736 |
9.493 |
-0.757 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.077 |
7.830 |
-0.753 |
C6H5CHO |
benzaldehyde |
12.062 |
12.800 |
-0.739 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.889 |
15.610 |
-0.720 |
HCl |
Hydrogen chloride |
1.795 |
2.515 |
-0.720 |
CH3Cl |
Methyl chloride |
3.700 |
4.416 |
-0.716 |
C3H4N2 |
1H-Pyrazole |
6.523 |
7.230 |
-0.707 |
CH2CO |
Ketene |
3.695 |
4.400 |
-0.704 |
NO2 |
Nitrogen dioxide |
2.206 |
2.910 |
-0.704 |
SeF6 |
Selenium hexafluoride |
4.616 |
5.320 |
-0.704 |
C4H4O |
Furan |
6.544 |
7.230 |
-0.686 |
C6H5OCH3 |
Anisole |
12.415 |
13.100 |
-0.685 |
C4H5N |
Pyrrole |
7.259 |
7.940 |
-0.681 |
CH3CH2SH |
ethanethiol |
6.699 |
7.380 |
-0.681 |
C10H8 |
naphthalene |
16.737 |
17.400 |
-0.663 |
SO2 |
Sulfur dioxide |
3.220 |
3.882 |
-0.662 |
C2H5Br |
Ethyl bromide |
6.620 |
7.280 |
-0.661 |
AsH3 |
Arsine |
4.816 |
5.468 |
-0.653 |
CH2ClCH2OH |
2-Chloroethanol |
6.240 |
6.880 |
-0.640 |
C6H5OH |
phenol |
10.272 |
10.909 |
-0.637 |
CH2CHCHO |
Acrolein |
5.756 |
6.379 |
-0.624 |
NF3 |
Nitrogen trifluoride |
2.191 |
2.810 |
-0.619 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.394 |
8.000 |
-0.606 |
CH3CH2SH |
ethanethiol |
6.778 |
7.380 |
-0.601 |
N2H4 |
Hydrazine |
2.862 |
3.460 |
-0.598 |
N2O |
Nitrous oxide |
2.411 |
2.998 |
-0.587 |
SF6 |
Sulfur Hexafluoride |
3.904 |
4.490 |
-0.586 |
C6H4O2 |
parabenzoquinone |
10.644 |
11.229 |
-0.586 |
C2H2 |
Acetylene |
2.906 |
3.487 |
-0.580 |
CH3CH2CH2CN |
Butanenitrile |
7.832 |
8.400 |
-0.568 |
CH3CCH |
propyne |
4.988 |
5.550 |
-0.562 |
CHF2Cl |
difluorochloromethane |
3.882 |
4.440 |
-0.558 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.341 |
17.886 |
-0.545 |
SO3 |
Sulfur trioxide |
3.760 |
4.297 |
-0.538 |
C2H8N2 |
Ethylenediamine |
6.664 |
7.200 |
-0.536 |
C2H4 |
Ethylene |
3.651 |
4.188 |
-0.536 |
F2SO |
Thionyl Fluoride |
3.391 |
3.927 |
-0.536 |
C6H6 |
Benzene |
9.427 |
9.959 |
-0.532 |
C3F8 |
perfluoropropane |
5.998 |
6.525 |
-0.527 |
C2N2 |
Cyanogen |
4.494 |
5.015 |
-0.520 |
CH3NO2 |
Methane, nitro- |
4.283 |
4.800 |
-0.517 |
C3H4N2 |
1H-Imidazole |
6.580 |
7.090 |
-0.510 |
CHCCH2CH3 |
1-Butyne |
6.905 |
7.410 |
-0.505 |
CH3CH2CH2Br |
n-propyl bromide |
8.573 |
9.070 |
-0.497 |
C6H5CHCH2 |
Styrene |
13.919 |
14.409 |
-0.490 |
CF3CHF2 |
pentafluoroethane |
4.143 |
4.623 |
-0.480 |
C6H12 |
Cyclohexane |
10.521 |
11.000 |
-0.479 |
C2F6 |
hexafluoroethane |
4.189 |
4.668 |
-0.478 |
CH2CHCHO |
Acrolein |
5.916 |
6.379 |
-0.463 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.520 |
7.969 |
-0.449 |
O2 |
Oxygen diatomic |
1.113 |
1.562 |
-0.449 |
CF4 |
Carbon tetrafluoride |
2.380 |
2.824 |
-0.444 |
C2H4O |
Ethylene oxide |
3.987 |
4.431 |
-0.444 |
CH3SH |
Methanethiol |
4.754 |
5.186 |
-0.433 |
C5H8O |
Cyclopentanone |
8.821 |
9.250 |
-0.429 |
CHF3 |
Methane, trifluoro- |
2.372 |
2.801 |
-0.429 |
C4H4S |
Thiophene |
8.583 |
9.010 |
-0.426 |
CH2F2 |
Methane, difluoro- |
2.335 |
2.761 |
-0.426 |
GeF4 |
Germanium tetrafluoride |
3.625 |
4.050 |
-0.425 |
C3H6 |
Cyclopropane |
5.216 |
5.640 |
-0.424 |
NH3 |
Ammonia |
1.683 |
2.103 |
-0.420 |
CH3CH2COOH |
Propanoic Acid |
6.540 |
6.960 |
-0.420 |
H2O |
Water |
1.084 |
1.501 |
-0.417 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.353 |
7.769 |
-0.417 |
CH3COOH |
Acetic acid |
4.733 |
5.149 |
-0.416 |
C6H5Cl |
chlorobenzene |
11.445 |
11.861 |
-0.415 |
C6H5NH2 |
aniline |
11.169 |
11.581 |
-0.412 |
C2H6O2 |
1,2-Ethanediol |
5.299 |
5.710 |
-0.411 |
NH2CH2CH2CH3 |
1-Propanamine |
7.290 |
7.700 |
-0.410 |
HCN |
Hydrogen cyanide |
2.184 |
2.593 |
-0.409 |
CHONH2 |
formamide |
3.690 |
4.080 |
-0.389 |
CHONH2 |
formamide |
3.691 |
4.080 |
-0.389 |
CH3CH2NH2 |
Ethylamine |
5.482 |
5.870 |
-0.387 |
F2 |
Fluorine diatomic |
0.775 |
1.160 |
-0.385 |
H2CO |
Formaldehyde |
2.386 |
2.770 |
-0.383 |
C6H10O |
cyclohexanone |
10.678 |
11.061 |
-0.383 |
C5H10 |
Cyclopentane |
8.821 |
9.170 |
-0.349 |
HCOOH |
Formic acid |
2.974 |
3.319 |
-0.345 |
C6H12 |
Cyclohexane |
10.667 |
11.000 |
-0.333 |
CH2CHCH3 |
Propene |
5.661 |
5.990 |
-0.329 |
CH3CH2OH |
Ethanol |
4.785 |
5.112 |
-0.328 |
CO2 |
Carbon dioxide |
2.183 |
2.507 |
-0.324 |
CH3COCH2CH3 |
2-Butanone |
7.866 |
8.190 |
-0.324 |
C2H5CN |
ethyl cyanide |
5.920 |
6.240 |
-0.320 |
CH3OH |
Methyl alcohol |
2.895 |
3.210 |
-0.315 |
CH3OCHO |
methyl formate |
4.752 |
5.050 |
-0.298 |
BF3 |
Borane, trifluoro- |
2.122 |
2.420 |
-0.298 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.757 |
8.049 |
-0.292 |
C6H5CH3 |
toluene |
11.573 |
11.861 |
-0.288 |
CH3OCH3 |
Dimethyl ether |
4.877 |
5.160 |
-0.282 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.601 |
7.880 |
-0.279 |
HCOOH |
Formic acid |
3.045 |
3.319 |
-0.274 |
CH2CHCH2CH2CH3 |
1-pentene |
9.377 |
9.650 |
-0.273 |
CH3CH2CHO |
Propanal |
6.079 |
6.350 |
-0.270 |
C5H10O |
3-Pentanone |
9.671 |
9.930 |
-0.259 |
C3H7NO |
dimethylformamide |
7.551 |
7.809 |
-0.258 |
C6H5NO2 |
Nitrobenzene |
12.006 |
12.259 |
-0.254 |
CH3CONH2 |
Acetamide |
5.418 |
5.670 |
-0.252 |
N2 |
Nitrogen diatomic |
1.458 |
1.710 |
-0.252 |
HF |
Hydrogen fluoride |
0.552 |
0.800 |
-0.248 |
CH2CHCH2CH3 |
1-Butene |
7.584 |
7.830 |
-0.246 |
PF5 |
Phosphorus pentafluoride |
3.406 |
3.650 |
-0.244 |
CH3NH2 |
methyl amine |
3.514 |
3.754 |
-0.240 |
CH2CCH2 |
allene |
5.452 |
5.690 |
-0.238 |
CHOCH2CH2CH3 |
Butanal |
7.942 |
8.180 |
-0.237 |
C6H12 |
hex-1-ene |
11.424 |
11.650 |
-0.226 |
CO |
Carbon monoxide |
1.728 |
1.953 |
-0.225 |
CH3F |
Methyl fluoride |
2.318 |
2.540 |
-0.222 |
C3H8O3 |
1,2,3-Propanetriol |
7.645 |
7.860 |
-0.214 |
C4H10O |
Methyl propyl ether |
8.648 |
8.860 |
-0.212 |
HCOOC2H5 |
Ethyl formate |
6.670 |
6.880 |
-0.211 |
CH3COOCH3 |
methyl acetate |
6.610 |
6.811 |
-0.200 |
CH3COCH3 |
Acetone |
6.072 |
6.270 |
-0.198 |
CH3CN |
Acetonitrile |
4.092 |
4.280 |
-0.187 |
C5H10O |
2-Pentanone |
9.747 |
9.930 |
-0.183 |
C6H15N |
triethylamine |
13.212 |
13.380 |
-0.168 |
C3H7ONO |
Propyl nitrite |
8.332 |
8.500 |
-0.167 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.565 |
13.729 |
-0.164 |
PH3 |
Phosphine |
4.085 |
4.237 |
-0.151 |
CH2CHCH2CH2CH3 |
1-pentene |
9.500 |
9.650 |
-0.150 |
H2 |
Hydrogen diatomic |
0.638 |
0.787 |
-0.149 |
C4H2 |
Diacetylene |
6.688 |
6.811 |
-0.123 |
CH3CH2CH2CH3 |
Butane |
7.907 |
8.020 |
-0.113 |
C3H6O3 |
1,3,5-Trioxane |
6.915 |
7.020 |
-0.104 |
CH4 |
Methane |
2.345 |
2.448 |
-0.103 |
C2H6 |
Ethane |
4.125 |
4.226 |
-0.101 |
C5H12 |
Pentane |
9.779 |
9.879 |
-0.100 |
CH3CH(CH3)CH3 |
Isobutane |
7.912 |
8.009 |
-0.097 |
B2H6 |
Diborane |
5.022 |
5.115 |
-0.094 |
C4H8O2 |
Ethyl acetate |
8.530 |
8.620 |
-0.090 |
C4H10O |
1-Butanol |
8.484 |
8.570 |
-0.085 |
SiH4 |
Silane |
4.700 |
4.777 |
-0.077 |
C3H5Cl |
1-Propene, 3-chloro- |
7.327 |
7.400 |
-0.073 |
C3F6 |
hexafluoropropene |
5.766 |
5.838 |
-0.073 |
C3H7OH |
1-Propanol |
6.600 |
6.670 |
-0.070 |
C4H8O2 |
1,4-Dioxane |
8.377 |
8.430 |
-0.054 |
C3H7OH |
1-Propanol |
6.619 |
6.670 |
-0.051 |
C2H6 |
Ethane |
4.178 |
4.226 |
-0.048 |
Si2H6 |
disilane |
9.376 |
9.410 |
-0.034 |
H2+ |
Hydrogen cation |
0.437 |
0.469 |
-0.032 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.665 |
6.670 |
-0.005 |
C2H5F |
fluoroethane |
4.162 |
4.164 |
-0.002 |
C4H10O |
Ethoxy ethane |
8.739 |
8.730 |
0.009 |
CH3CHO |
Acetaldehyde |
4.320 |
4.278 |
0.041 |
C6H14 |
Hexane |
11.673 |
11.630 |
0.044 |
C9H20 |
Nonane |
17.421 |
17.370 |
0.051 |
C6H5CN |
phenyl cyanide |
12.049 |
11.981 |
0.068 |
CH3NHCH3 |
Dimethylamine |
5.524 |
5.447 |
0.077 |
C3H2N2 |
Malononitrile |
5.895 |
5.790 |
0.105 |
C10H16 |
adamantane |
16.038 |
15.930 |
0.108 |
C3H8 |
Propane |
6.046 |
5.921 |
0.125 |
C3H7OC3H7 |
di-n-propyl ether |
12.365 |
12.219 |
0.146 |
C7H16 |
heptane |
13.579 |
13.371 |
0.208 |
C2H5SC2H5 |
Diethyl sulfide |
10.758 |
10.549 |
0.209 |
C8H18 |
Octane |
15.496 |
15.239 |
0.257 |
C10H22 |
Decane |
19.356 |
19.100 |
0.257 |
C3H7OC3H7 |
di-n-propyl ether |
12.483 |
12.219 |
0.264 |
GeH4 |
Germane |
5.050 |
4.770 |
0.280 |
C6F6 |
hexafluorobenzene |
9.944 |
9.580 |
0.364 |
C5H8 |
Spiropentane |
8.472 |
8.049 |
0.423 |
N(CH3)3 |
Trimethylamine |
7.537 |
7.076 |
0.461 |
C12H10 |
biphenyl |
20.540 |
19.640 |
0.899 |
C5H12 |
Butane, 2-methyl- |
9.715 |
8.770 |
0.945 |
N2 |
Nitrogen diatomic |
2.755 |
1.710 |
1.045 |
C24H12 |
Coronene |
43.908 |
42.499 |
1.409 |
C10H8 |
Azulene |
18.113 |
15.520 |
2.593 |
CaO |
Calcium monoxide |
6.983 |
2.841 |
4.142 |