species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.978 |
|
|
C60 |
Buckminsterfullerene |
67.368 |
79.000 |
-11.632 |
Li |
Lithium atom |
18.725 |
24.330 |
-5.605 |
C16H10 |
Pyrene |
24.473 |
29.720 |
-5.247 |
SiH3Cl |
chlorosilane |
4.382 |
9.113 |
-4.731 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.811 |
12.499 |
-4.688 |
C24H12 |
Coronene |
37.917 |
42.499 |
-4.583 |
ClF3 |
Chlorine trifluoride |
2.917 |
7.483 |
-4.566 |
C14H10 |
Anthracene |
22.175 |
26.700 |
-4.525 |
C6H5Br |
bromobenzene |
10.634 |
14.700 |
-4.066 |
ClF3 |
Chlorine trifluoride |
3.503 |
7.483 |
-3.980 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.931 |
17.886 |
-3.955 |
TiCl4 |
Titanium tetrachloride |
11.144 |
15.001 |
-3.857 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.257 |
10.000 |
-3.743 |
PBr3 |
Phosphorus tribromide |
10.720 |
14.380 |
-3.660 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.850 |
11.301 |
-3.450 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.404 |
15.610 |
-3.205 |
CHBr3 |
bromoform |
8.687 |
11.840 |
-3.153 |
GeCl4 |
Germanium Tetrachloride |
9.402 |
12.490 |
-3.088 |
PCl3 |
Phosphorus trichloride |
7.550 |
10.634 |
-3.084 |
C10H8 |
naphthalene |
14.338 |
17.400 |
-3.062 |
CSe2 |
Carbon diselenide |
8.217 |
11.269 |
-3.053 |
C5H12O |
1-Pentanol |
8.551 |
11.581 |
-3.029 |
C10H22 |
Decane |
16.108 |
19.100 |
-2.992 |
CH2CHCHCH2 |
1,3-Butadiene |
5.955 |
8.881 |
-2.926 |
SiCl4 |
Silane, tetrachloro- |
8.357 |
11.269 |
-2.912 |
AsCl3 |
Arsenous trichloride |
8.495 |
11.370 |
-2.875 |
C9H20 |
Nonane |
14.534 |
17.370 |
-2.836 |
BCl3 |
Borane, trichloro- |
5.885 |
8.700 |
-2.815 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.449 |
10.260 |
-2.811 |
CCl3CHO |
trichloroacetaldehyde |
7.718 |
10.500 |
-2.782 |
C6H5CHCH2 |
Styrene |
11.675 |
14.409 |
-2.734 |
CCl4 |
Carbon tetrachloride |
7.295 |
10.002 |
-2.708 |
C6H15N |
triethylamine |
10.708 |
13.380 |
-2.671 |
C6H5OCH3 |
Anisole |
10.448 |
13.100 |
-2.652 |
Cl2CS |
Thiophosgene |
6.973 |
9.573 |
-2.600 |
BBr3 |
Boron tribromide |
8.762 |
11.351 |
-2.589 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.532 |
10.120 |
-2.588 |
C6H5CHO |
benzaldehyde |
10.213 |
12.800 |
-2.587 |
C5H11Cl |
Pentane, 1-chloro- |
9.455 |
12.000 |
-2.545 |
CH2CHCHCH2 |
1,3-Butadiene |
6.381 |
8.881 |
-2.500 |
As4 |
Arsenic tetramer |
14.799 |
17.293 |
-2.494 |
CS2 |
Carbon disulfide |
6.291 |
8.749 |
-2.458 |
CH2Br2 |
dibromomethane |
6.241 |
8.680 |
-2.439 |
CH3CHBrCH3 |
i-propyl bromide |
7.180 |
9.600 |
-2.420 |
HCCCl |
Chloroacetylene |
3.703 |
6.070 |
-2.367 |
C8H18 |
Octane |
12.879 |
15.239 |
-2.361 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.060 |
8.401 |
-2.341 |
CHCl3 |
Chloroform |
5.789 |
8.129 |
-2.341 |
CH2Cl2 |
Methylene chloride |
4.338 |
6.659 |
-2.322 |
CHClCCl2 |
Trichloroethylene |
7.430 |
9.751 |
-2.320 |
C2H3Br |
vinyl bromide |
5.274 |
7.590 |
-2.316 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.417 |
13.729 |
-2.313 |
C12H10 |
biphenyl |
17.361 |
19.640 |
-2.279 |
C6H5OH |
phenol |
8.644 |
10.909 |
-2.266 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.767 |
8.030 |
-2.263 |
CFCl3 |
Trichloromonofluoromethane |
5.987 |
8.249 |
-2.262 |
C6H5NH2 |
aniline |
9.336 |
11.581 |
-2.245 |
C5H12 |
Propane, 2,2-dimethyl- |
8.034 |
10.240 |
-2.205 |
C6H5Cl |
chlorobenzene |
9.658 |
11.861 |
-2.203 |
C6H12 |
hex-1-ene |
9.467 |
11.650 |
-2.183 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.975 |
8.150 |
-2.176 |
C6H5F |
Fluorobenzene |
8.047 |
10.200 |
-2.153 |
BeH2 |
beryllium dihydride |
2.196 |
4.340 |
-2.144 |
C6H4O2 |
parabenzoquinone |
9.087 |
11.229 |
-2.143 |
Si2H6 |
disilane |
7.286 |
9.410 |
-2.124 |
C6H10 |
1-Hexyne |
8.781 |
10.900 |
-2.120 |
C5H5N |
Pyridine |
7.391 |
9.493 |
-2.103 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.058 |
8.161 |
-2.103 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.904 |
8.000 |
-2.096 |
C6H12 |
Cyclohexane |
8.906 |
11.000 |
-2.094 |
C6H5CH3 |
toluene |
9.771 |
11.861 |
-2.090 |
CHFCl2 |
fluorodichloromethane |
4.521 |
6.611 |
-2.089 |
C7H16 |
heptane |
11.301 |
13.371 |
-2.070 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.821 |
9.879 |
-2.058 |
C2H3Cl |
Ethene, chloro- |
4.368 |
6.410 |
-2.042 |
C3H7OC3H7 |
di-n-propyl ether |
10.190 |
12.219 |
-2.029 |
C2H6O2S |
Dimethyl sulfone |
6.374 |
8.401 |
-2.027 |
C5H12O |
Propane, 1-ethoxy- |
8.663 |
10.680 |
-2.017 |
CCl2O |
Phosgene |
4.777 |
6.790 |
-2.013 |
C6H5NO2 |
Nitrobenzene |
10.248 |
12.259 |
-2.011 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.819 |
7.830 |
-2.011 |
C6H10O |
cyclohexanone |
9.079 |
11.061 |
-1.981 |
N2O4 |
Dinitrogen tetroxide |
4.524 |
6.495 |
-1.971 |
C4H5N |
Pyrrole |
5.972 |
7.940 |
-1.968 |
C6H14 |
Hexane |
9.666 |
11.630 |
-1.963 |
C6H12 |
Cyclohexane |
9.037 |
11.000 |
-1.963 |
C10H16 |
adamantane |
13.976 |
15.930 |
-1.954 |
C5H10 |
2-Pentene, (E)- |
7.890 |
9.839 |
-1.950 |
CH3CH2Cl |
Ethyl chloride |
4.653 |
6.590 |
-1.936 |
C6H6 |
Benzene |
8.028 |
9.959 |
-1.931 |
C3H7OC3H7 |
di-n-propyl ether |
10.291 |
12.219 |
-1.928 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.087 |
8.000 |
-1.914 |
C5H10O |
3-Pentanone |
8.029 |
9.930 |
-1.901 |
CH2CHCH2CH2CH3 |
1-pentene |
7.751 |
9.650 |
-1.899 |
CH3SCH3 |
Dimethyl sulfide |
5.656 |
7.550 |
-1.894 |
Cl2 |
Chlorine diatomic |
2.734 |
4.610 |
-1.876 |
C5H10O |
2-Pentanone |
8.057 |
9.930 |
-1.873 |
CH3CH2CH2Br |
n-propyl bromide |
7.199 |
9.070 |
-1.871 |
CH3CH2CH2CN |
Butanenitrile |
6.534 |
8.400 |
-1.866 |
C2H8N2 |
Ethylenediamine |
5.359 |
7.200 |
-1.841 |
CHCCH2CH3 |
1-Butyne |
5.570 |
7.410 |
-1.840 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.667 |
6.499 |
-1.832 |
C5H11N |
Piperidine |
8.488 |
10.320 |
-1.831 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.940 |
7.769 |
-1.829 |
C2H4S |
Thiirane |
5.082 |
6.910 |
-1.827 |
CH2CHCH2CH2CH3 |
1-pentene |
7.827 |
9.650 |
-1.823 |
CF2Cl2 |
difluorodichloromethane |
4.548 |
6.370 |
-1.823 |
BrCN |
Cyanogen bromide |
4.010 |
5.824 |
-1.814 |
CH3CH2SH |
ethanethiol |
5.569 |
7.380 |
-1.811 |
C3H4N2 |
1H-Pyrazole |
5.426 |
7.230 |
-1.804 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.697 |
6.499 |
-1.802 |
Br2 |
Bromine diatomic |
4.632 |
6.431 |
-1.799 |
C4H10O |
Methyl propyl ether |
7.066 |
8.860 |
-1.794 |
C4H4O |
Furan |
5.445 |
7.230 |
-1.785 |
C5H11N |
Piperidine |
8.535 |
10.320 |
-1.784 |
CH3CH2SH |
ethanethiol |
5.596 |
7.380 |
-1.783 |
C5H12 |
Pentane |
8.100 |
9.879 |
-1.779 |
P4 |
Phosphorus tetramer |
11.815 |
13.589 |
-1.774 |
NH2CH2CH2CH3 |
1-Propanamine |
5.932 |
7.700 |
-1.767 |
C5H8O |
Cyclopentanone |
7.486 |
9.250 |
-1.764 |
CH2ClCH2OH |
2-Chloroethanol |
5.118 |
6.880 |
-1.762 |
P |
Phosphorus atom |
1.869 |
3.630 |
-1.761 |
CHOCHCHCH3 |
2-Butenal |
6.754 |
8.500 |
-1.746 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.227 |
7.969 |
-1.742 |
C5H10 |
Cyclopentane |
7.439 |
9.170 |
-1.731 |
C2H5Br |
Ethyl bromide |
5.559 |
7.280 |
-1.721 |
CH3Br |
methyl bromide |
3.898 |
5.610 |
-1.712 |
CH3COCH2CH3 |
2-Butanone |
6.490 |
8.190 |
-1.700 |
C4H6O2 |
2,3-Butanedione |
6.501 |
8.201 |
-1.699 |
H2Se |
Hydrogen selenide |
3.075 |
4.770 |
-1.695 |
C3H4N2 |
1H-Imidazole |
5.395 |
7.090 |
-1.695 |
C4H2 |
Diacetylene |
5.147 |
6.811 |
-1.664 |
C3H8O2 |
Methane, dimethoxy- |
6.038 |
7.700 |
-1.662 |
CHOCH2CH2CH3 |
Butanal |
6.526 |
8.180 |
-1.654 |
C4H4S |
Thiophene |
7.360 |
9.010 |
-1.650 |
CH3CCCH3 |
2-Butyne |
5.838 |
7.480 |
-1.643 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.239 |
7.880 |
-1.641 |
C4H10O |
2-Butanol, (.+/-.)- |
6.930 |
8.570 |
-1.640 |
CH2CHCHO |
Acrolein |
4.743 |
6.379 |
-1.637 |
C3H8O3 |
1,2,3-Propanetriol |
6.235 |
7.860 |
-1.625 |
C3H7NO |
dimethylformamide |
6.186 |
7.809 |
-1.623 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.382 |
8.000 |
-1.619 |
CH3CCH |
propyne |
3.938 |
5.550 |
-1.612 |
C4H10O |
Ethoxy ethane |
7.120 |
8.730 |
-1.610 |
C3H7ONO |
Propyl nitrite |
6.892 |
8.500 |
-1.608 |
CH2CHCH2CH3 |
1-Butene |
6.234 |
7.830 |
-1.596 |
CH3CH2COOH |
Propanoic Acid |
5.368 |
6.960 |
-1.592 |
C4H10O |
1-Butanol |
6.987 |
8.570 |
-1.583 |
C3F8 |
perfluoropropane |
4.955 |
6.525 |
-1.569 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.024 |
9.591 |
-1.566 |
CF3Br |
Bromotrifluoromethane |
4.087 |
5.650 |
-1.564 |
C4H8O2 |
Ethyl acetate |
7.062 |
8.620 |
-1.558 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.498 |
8.049 |
-1.551 |
C2H5SC2H5 |
Diethyl sulfide |
9.014 |
10.549 |
-1.535 |
CH3CH(CH3)CH3 |
Isobutane |
6.477 |
8.009 |
-1.533 |
SiH4 |
Silane |
3.248 |
4.777 |
-1.530 |
PF3 |
Phosphorus trifluoride |
2.888 |
4.414 |
-1.526 |
C4H8O2 |
1,4-Dioxane |
6.918 |
8.430 |
-1.512 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.371 |
7.880 |
-1.510 |
C4H5N |
(E)-2-Butenenitrile |
6.692 |
8.201 |
-1.508 |
CH3CH2CH2CH3 |
Butane |
6.522 |
8.020 |
-1.497 |
CH2CHCHO |
Acrolein |
4.894 |
6.379 |
-1.485 |
SeF6 |
Selenium hexafluoride |
3.836 |
5.320 |
-1.484 |
CH3CH2NH2 |
Ethylamine |
4.396 |
5.870 |
-1.474 |
AsH3 |
Arsine |
3.997 |
5.468 |
-1.471 |
CF3Cl |
Methane, chlorotrifluoro- |
3.197 |
4.650 |
-1.453 |
H2S |
Hydrogen sulfide |
2.182 |
3.631 |
-1.448 |
CH3Cl |
Methyl chloride |
2.994 |
4.416 |
-1.422 |
HBr |
hydrogen bromide |
2.195 |
3.616 |
-1.421 |
OCS |
Carbonyl sulfide |
3.672 |
5.090 |
-1.418 |
C2H6O2 |
1,2-Ethanediol |
4.310 |
5.710 |
-1.400 |
CH3COOCH3 |
methyl acetate |
5.416 |
6.811 |
-1.394 |
HCOOC2H5 |
Ethyl formate |
5.487 |
6.880 |
-1.393 |
CH2CO |
Ketene |
3.024 |
4.400 |
-1.376 |
CH2FCl |
fluorochloromethane |
3.134 |
4.509 |
-1.375 |
CH3CH2CHO |
Propanal |
4.976 |
6.350 |
-1.374 |
CH2CHCH3 |
Propene |
4.641 |
5.990 |
-1.349 |
C2H2 |
Acetylene |
2.159 |
3.487 |
-1.327 |
CH3CONH2 |
Acetamide |
4.351 |
5.670 |
-1.319 |
C3H6O3 |
1,3,5-Trioxane |
5.710 |
7.020 |
-1.309 |
CH3COOH |
Acetic acid |
3.860 |
5.149 |
-1.290 |
C2N2 |
Cyanogen |
3.731 |
5.015 |
-1.284 |
C2H5CN |
ethyl cyanide |
4.964 |
6.240 |
-1.276 |
CH3COCH3 |
Acetone |
4.999 |
6.270 |
-1.271 |
CH3SH |
Methanethiol |
3.919 |
5.186 |
-1.267 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.410 |
6.670 |
-1.260 |
C3H7OH |
1-Propanol |
5.413 |
6.670 |
-1.256 |
CH3OCH3 |
Dimethyl ether |
3.904 |
5.160 |
-1.255 |
C3H6 |
Cyclopropane |
4.391 |
5.640 |
-1.249 |
C3H7OH |
1-Propanol |
5.426 |
6.670 |
-1.244 |
CHF2Cl |
difluorochloromethane |
3.201 |
4.440 |
-1.239 |
HCl |
Hydrogen chloride |
1.276 |
2.515 |
-1.239 |
N2H4 |
Hydrazine |
2.221 |
3.460 |
-1.239 |
C2H4 |
Ethylene |
2.956 |
4.188 |
-1.232 |
C2F6 |
hexafluoroethane |
3.445 |
4.668 |
-1.223 |
CH3CH2OH |
Ethanol |
3.895 |
5.112 |
-1.218 |
PH3 |
Phosphine |
3.024 |
4.237 |
-1.213 |
CH2CCH2 |
allene |
4.479 |
5.690 |
-1.211 |
CHONH2 |
formamide |
2.882 |
4.080 |
-1.198 |
CHONH2 |
formamide |
2.885 |
4.080 |
-1.195 |
CF3CHF2 |
pentafluoroethane |
3.429 |
4.623 |
-1.194 |
CH3OCHO |
methyl formate |
3.884 |
5.050 |
-1.166 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.413 |
4.549 |
-1.136 |
CH3NO2 |
Methane, nitro- |
3.665 |
4.800 |
-1.135 |
O3 |
Ozone |
1.954 |
3.079 |
-1.125 |
SF6 |
Sulfur Hexafluoride |
3.379 |
4.490 |
-1.111 |
N(CH3)3 |
Trimethylamine |
5.995 |
7.076 |
-1.080 |
CH3COCH3 |
Acetone |
5.199 |
6.270 |
-1.070 |
SO2 |
Sulfur dioxide |
2.821 |
3.882 |
-1.061 |
SO3 |
Sulfur trioxide |
3.237 |
4.297 |
-1.060 |
GeF4 |
Germanium tetrafluoride |
2.992 |
4.050 |
-1.058 |
C2H4O |
Ethylene oxide |
3.376 |
4.431 |
-1.055 |
Ar |
Argon atom |
0.615 |
1.664 |
-1.049 |
B |
Boron atom |
1.999 |
3.030 |
-1.031 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.378 |
4.400 |
-1.022 |
CH3NHCH3 |
Dimethylamine |
4.427 |
5.447 |
-1.020 |
C3F6 |
hexafluoropropene |
4.822 |
5.838 |
-1.017 |
F2SO |
Thionyl Fluoride |
2.928 |
3.927 |
-0.998 |
B2H6 |
Diborane |
4.123 |
5.115 |
-0.993 |
C6F6 |
hexafluorobenzene |
8.592 |
9.580 |
-0.988 |
C3H8 |
Propane |
4.972 |
5.921 |
-0.949 |
HCOOH |
Formic acid |
2.376 |
3.319 |
-0.943 |
CH3NH2 |
methyl amine |
2.815 |
3.754 |
-0.939 |
NO2 |
Nitrogen dioxide |
1.979 |
2.910 |
-0.931 |
SiF4 |
Silicon tetrafluoride |
2.408 |
3.319 |
-0.911 |
NF3 |
Nitrogen trifluoride |
1.898 |
2.810 |
-0.911 |
HCOOH |
Formic acid |
2.415 |
3.319 |
-0.904 |
CH3OH |
Methyl alcohol |
2.307 |
3.210 |
-0.903 |
C2H6 |
Ethane |
3.328 |
4.226 |
-0.898 |
CH3CN |
Acetonitrile |
3.386 |
4.280 |
-0.894 |
N2O |
Nitrous oxide |
2.111 |
2.998 |
-0.886 |
NH3 |
Ammonia |
1.217 |
2.103 |
-0.886 |
CF4 |
Carbon tetrafluoride |
1.960 |
2.824 |
-0.865 |
CHF3 |
Methane, trifluoro- |
1.943 |
2.801 |
-0.857 |
HCN |
Hydrogen cyanide |
1.737 |
2.593 |
-0.856 |
C3H2N2 |
Malononitrile |
4.949 |
5.790 |
-0.841 |
H2CO |
Formaldehyde |
1.933 |
2.770 |
-0.836 |
CH2F2 |
Methane, difluoro- |
1.929 |
2.761 |
-0.832 |
C5H8 |
Spiropentane |
7.220 |
8.049 |
-0.829 |
PF5 |
Phosphorus pentafluoride |
2.832 |
3.650 |
-0.818 |
C2H6 |
Ethane |
3.416 |
4.226 |
-0.811 |
BF3 |
Borane, trifluoro- |
1.627 |
2.420 |
-0.793 |
CH3CHO |
Acetaldehyde |
3.505 |
4.278 |
-0.773 |
C5H12 |
Butane, 2-methyl- |
8.002 |
8.770 |
-0.767 |
H2O |
Water |
0.758 |
1.501 |
-0.743 |
C2H5F |
fluoroethane |
3.438 |
4.164 |
-0.726 |
Be |
Beryllium atom |
4.884 |
5.600 |
-0.716 |
B3N3H6 |
borazine |
7.323 |
8.000 |
-0.677 |
CO2 |
Carbon dioxide |
1.834 |
2.507 |
-0.673 |
CH3F |
Methyl fluoride |
1.898 |
2.540 |
-0.642 |
FCN |
Cyanogen fluoride |
1.923 |
2.550 |
-0.627 |
O2 |
Oxygen diatomic |
0.956 |
1.562 |
-0.605 |
CH4 |
Methane |
1.853 |
2.448 |
-0.595 |
GeH4 |
Germane |
4.183 |
4.770 |
-0.587 |
NO |
Nitric oxide |
1.112 |
1.698 |
-0.586 |
CO |
Carbon monoxide |
1.387 |
1.953 |
-0.566 |
O2 |
Oxygen diatomic |
1.027 |
1.562 |
-0.535 |
CO |
Carbon monoxide |
1.476 |
1.953 |
-0.477 |
N2 |
Nitrogen diatomic |
1.256 |
1.710 |
-0.454 |
F2 |
Fluorine diatomic |
0.773 |
1.160 |
-0.387 |
HF |
Hydrogen fluoride |
0.418 |
0.800 |
-0.382 |
C10H8 |
Azulene |
15.886 |
15.520 |
0.366 |
N2 |
Nitrogen diatomic |
3.152 |
1.710 |
1.442 |
MgO |
magnesium oxide |
6.099 |
1.750 |
4.349 |
CaO |
Calcium monoxide |
11.115 |
2.841 |
8.274 |