species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.901 |
|
|
C16H10 |
Pyrene |
24.217 |
29.720 |
-5.503 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.571 |
12.499 |
-4.928 |
C14H10 |
Anthracene |
21.843 |
26.700 |
-4.857 |
SiH3Cl |
chlorosilane |
4.276 |
9.113 |
-4.837 |
N2 |
Nitrogen diatomic |
-2.975 |
1.710 |
-4.685 |
ClF3 |
Chlorine trifluoride |
3.003 |
7.483 |
-4.480 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.544 |
17.886 |
-4.342 |
C6H5Br |
bromobenzene |
10.516 |
14.700 |
-4.183 |
C24H12 |
Coronene |
38.382 |
42.499 |
-4.117 |
ClF3 |
Chlorine trifluoride |
3.389 |
7.483 |
-4.094 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.003 |
10.000 |
-3.997 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.064 |
10.000 |
-3.936 |
C14H10 |
Phenanthrene |
20.844 |
24.779 |
-3.935 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.616 |
11.301 |
-3.684 |
PBr3 |
Phosphorus tribromide |
10.722 |
14.380 |
-3.657 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.086 |
15.610 |
-3.524 |
C10H22 |
Decane |
15.697 |
19.100 |
-3.402 |
PCl3 |
Phosphorus trichloride |
7.311 |
10.634 |
-3.323 |
CHBr3 |
bromoform |
8.579 |
11.840 |
-3.261 |
C9H20 |
Nonane |
14.122 |
17.370 |
-3.249 |
C5H12O |
1-Pentanol |
8.359 |
11.581 |
-3.221 |
SiCl4 |
Silane, tetrachloro- |
8.049 |
11.269 |
-3.220 |
C10H8 |
naphthalene |
14.197 |
17.400 |
-3.203 |
GeCl4 |
Germanium Tetrachloride |
9.295 |
12.490 |
-3.195 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.126 |
10.260 |
-3.134 |
CCl3CHO |
trichloroacetaldehyde |
7.439 |
10.500 |
-3.062 |
C6H5CHCH2 |
Styrene |
11.406 |
14.409 |
-3.004 |
AsCl3 |
Arsenous trichloride |
8.371 |
11.370 |
-2.999 |
CCl4 |
Carbon tetrachloride |
7.016 |
10.002 |
-2.987 |
C6H15N |
triethylamine |
10.451 |
13.380 |
-2.929 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.206 |
10.120 |
-2.913 |
BCl3 |
Borane, trichloro- |
5.795 |
8.700 |
-2.905 |
Cl2CS |
Thiophosgene |
6.682 |
9.573 |
-2.891 |
CH2CHCHCH2 |
1,3-Butadiene |
6.041 |
8.881 |
-2.839 |
C5H11Cl |
Pentane, 1-chloro- |
9.183 |
12.000 |
-2.817 |
C6H5OCH3 |
Anisole |
10.322 |
13.100 |
-2.777 |
C6H5CHO |
benzaldehyde |
10.105 |
12.800 |
-2.695 |
C8H18 |
Octane |
12.551 |
15.239 |
-2.688 |
CHClCCl2 |
Trichloroethylene |
7.078 |
9.751 |
-2.673 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.148 |
13.729 |
-2.581 |
C12H10 |
biphenyl |
17.084 |
19.640 |
-2.557 |
CH3CHBrCH3 |
i-propyl bromide |
7.045 |
9.600 |
-2.555 |
CHCl3 |
Chloroform |
5.575 |
8.129 |
-2.555 |
BBr3 |
Boron tribromide |
8.827 |
11.351 |
-2.524 |
CH2Br2 |
dibromomethane |
6.158 |
8.680 |
-2.522 |
HCCCl |
Chloroacetylene |
3.553 |
6.070 |
-2.517 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.884 |
8.401 |
-2.517 |
C6H12 |
hex-1-ene |
9.144 |
11.650 |
-2.506 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.525 |
8.030 |
-2.505 |
CFCl3 |
Trichloromonofluoromethane |
5.748 |
8.249 |
-2.502 |
C2H3Br |
vinyl bromide |
5.117 |
7.590 |
-2.473 |
CH2Cl2 |
Methylene chloride |
4.188 |
6.659 |
-2.472 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.681 |
8.150 |
-2.469 |
TiCl4 |
Titanium tetrachloride |
12.537 |
15.001 |
-2.464 |
C5H12 |
Propane, 2,2-dimethyl- |
7.780 |
10.240 |
-2.459 |
CH3I |
methyl iodide |
4.918 |
7.325 |
-2.406 |
HI |
Hydrogen iodide |
3.054 |
5.453 |
-2.399 |
C7H16 |
heptane |
10.986 |
13.371 |
-2.385 |
As4 |
Arsenic tetramer |
14.909 |
17.293 |
-2.384 |
C6H10 |
1-Hexyne |
8.520 |
10.900 |
-2.380 |
C6H5Cl |
chlorobenzene |
9.485 |
11.861 |
-2.376 |
Si2H6 |
disilane |
7.039 |
9.410 |
-2.370 |
C6H4O2 |
parabenzoquinone |
8.866 |
11.229 |
-2.364 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.813 |
8.161 |
-2.347 |
C6H5NH2 |
aniline |
9.248 |
11.581 |
-2.333 |
C6H5OH |
phenol |
8.581 |
10.909 |
-2.328 |
C10H16 |
adamantane |
13.617 |
15.930 |
-2.313 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.690 |
8.000 |
-2.310 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.584 |
9.879 |
-2.296 |
C6H12 |
Cyclohexane |
8.710 |
11.000 |
-2.290 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.554 |
7.830 |
-2.276 |
C3H7OC3H7 |
di-n-propyl ether |
9.952 |
12.219 |
-2.267 |
CHFCl2 |
fluorodichloromethane |
4.352 |
6.611 |
-2.258 |
C2H3Cl |
Ethene, chloro- |
4.161 |
6.410 |
-2.249 |
CS2 |
Carbon disulfide |
6.506 |
8.749 |
-2.243 |
C6H5CH3 |
toluene |
9.642 |
11.861 |
-2.219 |
C5H10 |
2-Pentene, (E)- |
7.625 |
9.839 |
-2.215 |
C6H5F |
Fluorobenzene |
7.987 |
10.200 |
-2.213 |
BeH2 |
beryllium dihydride |
2.131 |
4.340 |
-2.210 |
C6H14 |
Hexane |
9.428 |
11.630 |
-2.202 |
C5H12O |
Propane, 1-ethoxy- |
8.495 |
10.680 |
-2.185 |
C3H7OC3H7 |
di-n-propyl ether |
10.040 |
12.219 |
-2.179 |
C6H12 |
Cyclohexane |
8.823 |
11.000 |
-2.177 |
CH2CHCH2CH2CH3 |
1-pentene |
7.501 |
9.650 |
-2.149 |
C5H5N |
Pyridine |
7.345 |
9.493 |
-2.148 |
C6H10O |
cyclohexanone |
8.912 |
11.061 |
-2.148 |
CH3SCH3 |
Dimethyl sulfide |
5.453 |
7.550 |
-2.097 |
CCl2O |
Phosgene |
4.699 |
6.790 |
-2.091 |
CH3CH2Cl |
Ethyl chloride |
4.504 |
6.590 |
-2.085 |
C2H6O2S |
Dimethyl sulfone |
6.319 |
8.401 |
-2.081 |
CH2CHCH2CH2CH3 |
1-pentene |
7.582 |
9.650 |
-2.068 |
C5H10O |
3-Pentanone |
7.863 |
9.930 |
-2.067 |
C6H6 |
Benzene |
7.904 |
9.959 |
-2.055 |
C4H5N |
Pyrrole |
5.888 |
7.940 |
-2.051 |
CHCCH2CH3 |
1-Butyne |
5.382 |
7.410 |
-2.028 |
C5H10O |
2-Pentanone |
7.902 |
9.930 |
-2.027 |
C5H11N |
Piperidine |
8.297 |
10.320 |
-2.022 |
C5H10O |
2-Pentanone |
7.916 |
9.930 |
-2.014 |
CH3CH2SH |
ethanethiol |
5.372 |
7.380 |
-2.008 |
CH3CH2CH2Br |
n-propyl bromide |
7.065 |
9.070 |
-2.005 |
CH3CH2CH2CN |
Butanenitrile |
6.395 |
8.400 |
-2.005 |
C5H12 |
Pentane |
7.880 |
9.879 |
-1.999 |
CH3CH2SH |
ethanethiol |
5.399 |
7.380 |
-1.980 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.793 |
7.769 |
-1.977 |
C5H11N |
Piperidine |
8.346 |
10.320 |
-1.973 |
C2H8N2 |
Ethylenediamine |
5.230 |
7.200 |
-1.971 |
Cl2 |
Chlorine diatomic |
2.641 |
4.610 |
-1.969 |
C2H4S |
Thiirane |
4.941 |
6.910 |
-1.969 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.532 |
6.499 |
-1.967 |
C3H8O2 |
Methane, dimethoxy- |
5.737 |
7.700 |
-1.962 |
C4H10O |
Methyl propyl ether |
6.902 |
8.860 |
-1.958 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.552 |
6.499 |
-1.948 |
C6H5NO2 |
Nitrobenzene |
10.327 |
12.259 |
-1.933 |
CHOCHCHCH3 |
2-Butenal |
6.575 |
8.500 |
-1.924 |
CF2Cl2 |
difluorodichloromethane |
4.450 |
6.370 |
-1.920 |
NH2CH2CH2CH3 |
1-Propanamine |
5.786 |
7.700 |
-1.914 |
CH2ClCH2OH |
2-Chloroethanol |
4.973 |
6.880 |
-1.907 |
C4H4N2O2 |
Uracil |
8.183 |
10.090 |
-1.907 |
C4H4O |
Furan |
5.329 |
7.230 |
-1.901 |
C4H2 |
Diacetylene |
4.921 |
6.811 |
-1.890 |
C5H10 |
Cyclopentane |
7.280 |
9.170 |
-1.890 |
C5H8O |
Cyclopentanone |
7.381 |
9.250 |
-1.868 |
C2H5SC2H5 |
Diethyl sulfide |
8.681 |
10.549 |
-1.868 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.109 |
7.969 |
-1.861 |
CH3CCCH3 |
2-Butyne |
5.622 |
7.480 |
-1.858 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.027 |
7.880 |
-1.853 |
P |
Phosphorus atom |
1.777 |
3.630 |
-1.853 |
C3H4N2 |
1H-Pyrazole |
5.383 |
7.230 |
-1.847 |
P4 |
Phosphorus tetramer |
11.763 |
13.589 |
-1.826 |
CH3COCH2CH3 |
2-Butanone |
6.370 |
8.190 |
-1.820 |
CH3COCH2CH3 |
2-Butanone |
6.370 |
8.190 |
-1.820 |
BrCN |
Cyanogen bromide |
4.010 |
5.824 |
-1.813 |
CH2CHCH2CH3 |
1-Butene |
6.020 |
7.830 |
-1.810 |
C2H5Br |
Ethyl bromide |
5.471 |
7.280 |
-1.810 |
C3H5Cl |
1-Propene, 3-chloro- |
5.594 |
7.400 |
-1.806 |
C4H4S |
Thiophene |
7.207 |
9.010 |
-1.803 |
C4H10O |
2-Butanol, (.+/-.)- |
6.777 |
8.570 |
-1.793 |
C3H8O2 |
Methane, dimethoxy- |
5.917 |
7.700 |
-1.782 |
C4H6O2 |
2,3-Butanedione |
6.420 |
8.201 |
-1.780 |
Br2 |
Bromine diatomic |
4.659 |
6.431 |
-1.772 |
C4H10O |
Ethoxy ethane |
6.960 |
8.730 |
-1.769 |
CHOCH2CH2CH3 |
Butanal |
6.414 |
8.180 |
-1.766 |
CH2CHCHO |
Acrolein |
4.618 |
6.379 |
-1.761 |
CH3CCH |
propyne |
3.796 |
5.550 |
-1.754 |
CH3Br |
methyl bromide |
3.856 |
5.610 |
-1.754 |
C4H10O |
1-Butanol |
6.819 |
8.570 |
-1.751 |
C4H10O |
1-Butanol |
6.822 |
8.570 |
-1.748 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.847 |
9.591 |
-1.744 |
C3H4N2 |
1H-Imidazole |
5.348 |
7.090 |
-1.742 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.139 |
7.880 |
-1.741 |
H2Se |
Hydrogen selenide |
3.033 |
4.770 |
-1.737 |
C4H5N |
(E)-2-Butenenitrile |
6.468 |
8.201 |
-1.732 |
C3H8O3 |
1,2,3-Propanetriol |
6.141 |
7.860 |
-1.719 |
CH3CH2CH2CH3 |
Butane |
6.304 |
8.020 |
-1.716 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.355 |
8.049 |
-1.694 |
CH3CH(CH3)CH3 |
Isobutane |
6.316 |
8.009 |
-1.693 |
CH3CH2CH2CH3 |
Butane |
6.349 |
8.020 |
-1.671 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.356 |
8.000 |
-1.644 |
C3H7NO |
dimethylformamide |
6.167 |
7.809 |
-1.642 |
C4H8O2 |
Ethyl acetate |
6.981 |
8.620 |
-1.639 |
CH2CHCHO |
Acrolein |
4.741 |
6.379 |
-1.639 |
C3H7ONO |
Propyl nitrite |
6.869 |
8.500 |
-1.631 |
CH3CH2COOH |
Propanoic Acid |
5.336 |
6.960 |
-1.625 |
NO2 |
Nitrogen dioxide |
1.287 |
2.910 |
-1.623 |
C4H8O2 |
1,4-Dioxane |
6.827 |
8.430 |
-1.603 |
CH3CH2NH2 |
Ethylamine |
4.281 |
5.870 |
-1.588 |
SiH4 |
Silane |
3.193 |
4.777 |
-1.585 |
O3 |
Ozone |
1.502 |
3.079 |
-1.577 |
C3H7ONO |
Propyl nitrite |
6.955 |
8.500 |
-1.544 |
CH2CHCH3 |
Propene |
4.453 |
5.990 |
-1.537 |
AsH3 |
Arsine |
3.932 |
5.468 |
-1.536 |
CF3Br |
Bromotrifluoromethane |
4.117 |
5.650 |
-1.533 |
CH3Cl |
Methyl chloride |
2.907 |
4.416 |
-1.509 |
H2S |
Hydrogen sulfide |
2.123 |
3.631 |
-1.507 |
C3F8 |
perfluoropropane |
5.025 |
6.525 |
-1.499 |
PF3 |
Phosphorus trifluoride |
2.930 |
4.414 |
-1.485 |
CH2FCl |
fluorochloromethane |
3.033 |
4.509 |
-1.476 |
CF3Cl |
Methane, chlorotrifluoro- |
3.175 |
4.650 |
-1.475 |
CH3CH2CHO |
Propanal |
4.894 |
6.350 |
-1.456 |
HBr |
hydrogen bromide |
2.175 |
3.616 |
-1.441 |
C2H2 |
Acetylene |
2.068 |
3.487 |
-1.418 |
CH3COOCH3 |
methyl acetate |
5.396 |
6.811 |
-1.415 |
HCOOC2H5 |
Ethyl formate |
5.477 |
6.880 |
-1.403 |
C2H5CN |
ethyl cyanide |
4.839 |
6.240 |
-1.401 |
CH3SH |
Methanethiol |
3.799 |
5.186 |
-1.387 |
CH2CCH2 |
allene |
4.307 |
5.690 |
-1.383 |
C3H7OH |
1-Propanol |
5.288 |
6.670 |
-1.381 |
CH3COCH3 |
Acetone |
4.894 |
6.270 |
-1.376 |
C3H7OH |
1-Propanol |
5.296 |
6.670 |
-1.374 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.296 |
6.670 |
-1.373 |
C3H6O3 |
1,3,5-Trioxane |
5.651 |
7.020 |
-1.368 |
Cl |
Chlorine atom |
0.817 |
2.180 |
-1.363 |
C2H4 |
Ethylene |
2.829 |
4.188 |
-1.359 |
C3H6 |
Cyclopropane |
4.291 |
5.640 |
-1.349 |
CH3OCH3 |
Dimethyl ether |
3.817 |
5.160 |
-1.343 |
SeF6 |
Selenium hexafluoride |
3.984 |
5.320 |
-1.335 |
CH2CO |
Ketene |
3.076 |
4.400 |
-1.324 |
C2N2 |
Cyanogen |
3.695 |
5.015 |
-1.319 |
N2O4 |
Dinitrogen tetroxide |
5.179 |
6.495 |
-1.316 |
CHF2Cl |
difluorochloromethane |
3.126 |
4.440 |
-1.313 |
CH3CH2OH |
Ethanol |
3.800 |
5.112 |
-1.312 |
CH3CONH2 |
Acetamide |
4.359 |
5.670 |
-1.310 |
CH3COCH3 |
Acetone |
4.964 |
6.270 |
-1.305 |
CH3COOH |
Acetic acid |
3.863 |
5.149 |
-1.286 |
HCl |
Hydrogen chloride |
1.234 |
2.515 |
-1.281 |
N2H4 |
Hydrazine |
2.181 |
3.460 |
-1.279 |
PH3 |
Phosphine |
2.974 |
4.237 |
-1.262 |
OCS |
Carbonyl sulfide |
3.842 |
5.090 |
-1.248 |
N(CH3)3 |
Trimethylamine |
5.850 |
7.076 |
-1.226 |
CF3CHF2 |
pentafluoroethane |
3.458 |
4.623 |
-1.166 |
C2F6 |
hexafluoroethane |
3.505 |
4.668 |
-1.162 |
CH3OCHO |
methyl formate |
3.894 |
5.050 |
-1.156 |
CHONH2 |
formamide |
2.924 |
4.080 |
-1.156 |
CHONH2 |
formamide |
2.928 |
4.080 |
-1.151 |
CH3NHCH3 |
Dimethylamine |
4.309 |
5.447 |
-1.138 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.416 |
4.549 |
-1.134 |
C2H4O |
Ethylene oxide |
3.322 |
4.431 |
-1.109 |
C3H8 |
Propane |
4.829 |
5.921 |
-1.093 |
GeF4 |
Germanium tetrafluoride |
2.958 |
4.050 |
-1.092 |
CH3NO2 |
Methane, nitro- |
3.708 |
4.800 |
-1.092 |
B2H6 |
Diborane |
4.042 |
5.115 |
-1.074 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.367 |
4.400 |
-1.033 |
CH3NH2 |
methyl amine |
2.744 |
3.754 |
-1.010 |
SF6 |
Sulfur Hexafluoride |
3.483 |
4.490 |
-1.007 |
C3F6 |
hexafluoropropene |
4.847 |
5.838 |
-0.991 |
C5H8 |
Spiropentane |
7.065 |
8.049 |
-0.985 |
CH3CN |
Acetonitrile |
3.305 |
4.280 |
-0.974 |
C2H6 |
Ethane |
3.260 |
4.226 |
-0.966 |
C5H12 |
Butane, 2-methyl- |
7.805 |
8.770 |
-0.964 |
CH3OH |
Methyl alcohol |
2.267 |
3.210 |
-0.942 |
C6F6 |
hexafluorobenzene |
8.649 |
9.580 |
-0.931 |
C3H2N2 |
Malononitrile |
4.859 |
5.790 |
-0.931 |
HCOOH |
Formic acid |
2.404 |
3.319 |
-0.916 |
NH3 |
Ammonia |
1.189 |
2.103 |
-0.914 |
SO2 |
Sulfur dioxide |
2.974 |
3.882 |
-0.908 |
C2H6 |
Ethane |
3.323 |
4.226 |
-0.903 |
HCN |
Hydrogen cyanide |
1.701 |
2.593 |
-0.892 |
SiF4 |
Silicon tetrafluoride |
2.430 |
3.319 |
-0.889 |
HCOOH |
Formic acid |
2.446 |
3.319 |
-0.873 |
H2CO |
Formaldehyde |
1.897 |
2.770 |
-0.873 |
F2SO |
Thionyl Fluoride |
3.057 |
3.927 |
-0.870 |
NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.864 |
CH2F2 |
Methane, difluoro- |
1.905 |
2.761 |
-0.855 |
CHF3 |
Methane, trifluoro- |
1.954 |
2.801 |
-0.847 |
CH3CHO |
Acetaldehyde |
3.433 |
4.278 |
-0.845 |
NO |
Nitric oxide |
0.865 |
1.698 |
-0.833 |
CF4 |
Carbon tetrafluoride |
1.999 |
2.824 |
-0.826 |
C2H5F |
fluoroethane |
3.361 |
4.164 |
-0.803 |
SO3 |
Sulfur trioxide |
3.501 |
4.297 |
-0.797 |
O2 |
Oxygen diatomic |
0.793 |
1.562 |
-0.769 |
N2O |
Nitrous oxide |
2.233 |
2.998 |
-0.765 |
BF3 |
Borane, trifluoro- |
1.663 |
2.420 |
-0.757 |
H2O |
Water |
0.747 |
1.501 |
-0.754 |
PF5 |
Phosphorus pentafluoride |
2.898 |
3.650 |
-0.752 |
O2 |
Oxygen diatomic |
0.835 |
1.562 |
-0.727 |
O2 |
Oxygen diatomic |
0.835 |
1.562 |
-0.727 |
CH3F |
Methyl fluoride |
1.860 |
2.540 |
-0.680 |
CH4 |
Methane |
1.801 |
2.448 |
-0.647 |
CO |
Carbon monoxide |
1.316 |
1.953 |
-0.637 |
GeH4 |
Germane |
4.134 |
4.770 |
-0.636 |
B3N3H6 |
borazine |
7.374 |
8.000 |
-0.626 |
FCN |
Cyanogen fluoride |
1.948 |
2.550 |
-0.602 |
CO2 |
Carbon dioxide |
1.965 |
2.507 |
-0.542 |
CO |
Carbon monoxide |
1.439 |
1.953 |
-0.514 |
N2 |
Nitrogen diatomic |
1.253 |
1.710 |
-0.457 |
F2 |
Fluorine diatomic |
0.738 |
1.160 |
-0.422 |
HF |
Hydrogen fluoride |
0.414 |
0.800 |
-0.387 |
MgO |
magnesium oxide |
1.551 |
1.750 |
-0.199 |
C10H8 |
Azulene |
15.890 |
15.520 |
0.370 |