species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.828 |
|
|
C60 |
Buckminsterfullerene |
67.585 |
79.000 |
-11.415 |
C16H10 |
Pyrene |
24.613 |
29.720 |
-5.107 |
C6H5Br |
bromobenzene |
9.731 |
14.700 |
-4.969 |
SiH3Cl |
chlorosilane |
4.476 |
9.113 |
-4.637 |
CHBr3 |
bromoform |
7.203 |
11.840 |
-4.637 |
C14H10 |
Anthracene |
22.287 |
26.700 |
-4.413 |
ClF3 |
Chlorine trifluoride |
3.277 |
7.483 |
-4.206 |
CSe2 |
Carbon diselenide |
7.064 |
11.269 |
-4.205 |
ClF3 |
Chlorine trifluoride |
3.369 |
7.483 |
-4.114 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.960 |
10.000 |
-4.040 |
TiCl4 |
Titanium tetrachloride |
11.025 |
15.001 |
-3.976 |
BBr3 |
Boron tribromide |
7.393 |
11.351 |
-3.958 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.077 |
10.000 |
-3.923 |
CH2Br2 |
dibromomethane |
4.972 |
8.680 |
-3.708 |
C24H12 |
Coronene |
38.903 |
42.499 |
-3.596 |
HI |
Hydrogen iodide |
1.943 |
5.453 |
-3.510 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.133 |
15.610 |
-3.477 |
Xe |
Xenon atom |
0.552 |
4.005 |
-3.454 |
PBr3 |
Phosphorus tribromide |
11.023 |
14.380 |
-3.357 |
CH3I |
methyl iodide |
3.973 |
7.325 |
-3.352 |
C10H8 |
naphthalene |
14.069 |
17.400 |
-3.330 |
Br2 |
Bromine diatomic |
3.120 |
6.431 |
-3.311 |
CH3CHBrCH3 |
i-propyl bromide |
6.427 |
9.600 |
-3.173 |
BCl3 |
Borane, trichloro- |
5.532 |
8.700 |
-3.168 |
C2H3Br |
vinyl bromide |
4.429 |
7.590 |
-3.161 |
C10H22 |
Decane |
15.951 |
19.100 |
-3.148 |
CH2CHCHCH2 |
1,3-Butadiene |
5.767 |
8.881 |
-3.114 |
CS2 |
Carbon disulfide |
5.683 |
8.749 |
-3.066 |
C9H20 |
Nonane |
14.324 |
17.370 |
-3.046 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.005 |
17.886 |
-2.881 |
C6H5CHO |
benzaldehyde |
9.921 |
12.800 |
-2.879 |
C6H5CHCH2 |
Styrene |
11.531 |
14.409 |
-2.878 |
GeCl4 |
Germanium Tetrachloride |
9.616 |
12.490 |
-2.874 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.401 |
10.260 |
-2.859 |
HCCCl |
Chloroacetylene |
3.235 |
6.070 |
-2.834 |
C6H5OCH3 |
Anisole |
10.287 |
13.100 |
-2.812 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.981 |
13.729 |
-2.748 |
C6H15N |
triethylamine |
10.638 |
13.380 |
-2.742 |
Cl2CS |
Thiophosgene |
6.847 |
9.573 |
-2.725 |
BrCN |
Cyanogen bromide |
3.162 |
5.824 |
-2.662 |
CH3CH2CH2Br |
n-propyl bromide |
6.433 |
9.070 |
-2.637 |
C6H5Cl |
chlorobenzene |
9.236 |
11.861 |
-2.625 |
CCl3CHO |
trichloroacetaldehyde |
7.877 |
10.500 |
-2.624 |
C6H5NH2 |
aniline |
9.008 |
11.581 |
-2.572 |
CH3Br |
methyl bromide |
3.047 |
5.610 |
-2.563 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.839 |
8.401 |
-2.562 |
CCl4 |
Carbon tetrachloride |
7.466 |
10.002 |
-2.536 |
C8H18 |
Octane |
12.703 |
15.239 |
-2.536 |
C6H5OH |
phenol |
8.384 |
10.909 |
-2.525 |
C6H5F |
Fluorobenzene |
7.690 |
10.200 |
-2.510 |
C2H5Br |
Ethyl bromide |
4.773 |
7.280 |
-2.508 |
CH2Cl2 |
Methylene chloride |
4.153 |
6.659 |
-2.507 |
C12H10 |
biphenyl |
17.143 |
19.640 |
-2.497 |
AsCl3 |
Arsenous trichloride |
8.895 |
11.370 |
-2.475 |
C6H4O2 |
parabenzoquinone |
8.785 |
11.229 |
-2.444 |
HBr |
hydrogen bromide |
1.173 |
3.616 |
-2.442 |
C6H5CH3 |
toluene |
9.442 |
11.861 |
-2.419 |
H2Se |
Hydrogen selenide |
2.355 |
4.770 |
-2.416 |
CF3Br |
Bromotrifluoromethane |
3.241 |
5.650 |
-2.409 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.599 |
8.000 |
-2.402 |
C6H12 |
hex-1-ene |
9.255 |
11.650 |
-2.395 |
CHCl3 |
Chloroform |
5.765 |
8.129 |
-2.365 |
C6H6 |
Benzene |
7.624 |
9.959 |
-2.336 |
Na |
Sodium atom |
21.779 |
24.110 |
-2.331 |
C4H5N |
Pyrrole |
5.624 |
7.940 |
-2.316 |
C7H16 |
heptane |
11.089 |
13.371 |
-2.282 |
C6H12 |
Cyclohexane |
8.726 |
11.000 |
-2.274 |
C10H16 |
adamantane |
13.696 |
15.930 |
-2.234 |
Li |
Lithium atom |
22.102 |
24.330 |
-2.228 |
CHFCl2 |
fluorodichloromethane |
4.385 |
6.611 |
-2.225 |
C6H10O |
cyclohexanone |
8.906 |
11.061 |
-2.154 |
Cl2 |
Chlorine diatomic |
2.457 |
4.610 |
-2.153 |
CH2CHCH2CH2CH3 |
1-pentene |
7.519 |
9.650 |
-2.131 |
P |
Phosphorus atom |
1.510 |
3.630 |
-2.120 |
C5H10O |
3-Pentanone |
7.811 |
9.930 |
-2.119 |
C4H4O |
Furan |
5.119 |
7.230 |
-2.111 |
C3F8 |
perfluoropropane |
4.427 |
6.525 |
-2.098 |
C3H7OC3H7 |
di-n-propyl ether |
10.129 |
12.219 |
-2.091 |
CH3CH2CH2CN |
Butanenitrile |
6.314 |
8.400 |
-2.086 |
CHCCH2CH3 |
1-Butyne |
5.328 |
7.410 |
-2.082 |
CH3SCH3 |
Dimethyl sulfide |
5.478 |
7.550 |
-2.072 |
C6H5CN |
phenyl cyanide |
9.944 |
11.981 |
-2.037 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.466 |
6.499 |
-2.033 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.468 |
6.499 |
-2.031 |
C2H8N2 |
Ethylenediamine |
5.176 |
7.200 |
-2.024 |
CH3CH2SH |
ethanethiol |
5.357 |
7.380 |
-2.023 |
CH2CHCH2CH2CH3 |
1-pentene |
7.636 |
9.650 |
-2.014 |
C2H4S |
Thiirane |
4.896 |
6.910 |
-2.014 |
N2O4 |
Dinitrogen tetroxide |
4.491 |
6.495 |
-2.004 |
CH3CH2SH |
ethanethiol |
5.377 |
7.380 |
-2.003 |
C3H4N2 |
1H-Imidazole |
5.114 |
7.090 |
-1.976 |
BeH2 |
beryllium dihydride |
2.370 |
4.340 |
-1.971 |
C5H11N |
Piperidine |
8.357 |
10.320 |
-1.963 |
C3H7OC3H7 |
di-n-propyl ether |
10.273 |
12.219 |
-1.946 |
C4H2 |
Diacetylene |
4.866 |
6.811 |
-1.945 |
C5H8O |
Cyclopentanone |
7.307 |
9.250 |
-1.942 |
Si2H6 |
disilane |
7.468 |
9.410 |
-1.942 |
CF2Cl2 |
difluorodichloromethane |
4.434 |
6.370 |
-1.936 |
AsH3 |
Arsine |
3.532 |
5.468 |
-1.936 |
NH2CH2CH2CH3 |
1-Propanamine |
5.771 |
7.700 |
-1.929 |
CH2ClCH2OH |
2-Chloroethanol |
4.961 |
6.880 |
-1.919 |
C4H6O2 |
2,3-Butanedione |
6.286 |
8.201 |
-1.915 |
C5H10 |
Cyclopentane |
7.263 |
9.170 |
-1.907 |
CH3COCH2CH3 |
2-Butanone |
6.294 |
8.190 |
-1.896 |
C5H11N |
Piperidine |
8.427 |
10.320 |
-1.892 |
CH2CHCHO |
Acrolein |
4.513 |
6.379 |
-1.866 |
C4H6O2 |
2,3-Butanedione |
6.355 |
8.201 |
-1.846 |
OCS |
Carbonyl sulfide |
3.247 |
5.090 |
-1.843 |
CH3CCH |
propyne |
3.708 |
5.550 |
-1.842 |
C4H10O |
Methyl propyl ether |
7.018 |
8.860 |
-1.842 |
C3H8O2 |
Methane, dimethoxy- |
5.861 |
7.700 |
-1.839 |
C3H7NO |
dimethylformamide |
5.989 |
7.809 |
-1.820 |
CH2CHCH2CH3 |
1-Butene |
6.024 |
7.830 |
-1.807 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.251 |
8.049 |
-1.799 |
CH3CH2COOH |
Propanoic Acid |
5.215 |
6.960 |
-1.745 |
Cl |
Chlorine atom |
0.442 |
2.180 |
-1.738 |
CH2CHCHO |
Acrolein |
4.642 |
6.379 |
-1.738 |
CH3CH(CH3)CH3 |
Isobutane |
6.281 |
8.009 |
-1.728 |
CF3Cl |
Methane, chlorotrifluoro- |
2.929 |
4.650 |
-1.721 |
CH3CH2CH2CH3 |
Butane |
6.329 |
8.020 |
-1.691 |
C4H10O |
1-Butanol |
6.886 |
8.570 |
-1.684 |
H2S |
Hydrogen sulfide |
1.953 |
3.631 |
-1.677 |
CH2CO |
Ketene |
2.734 |
4.400 |
-1.666 |
CH3Cl |
Methyl chloride |
2.758 |
4.416 |
-1.658 |
C2F6 |
hexafluoroethane |
3.017 |
4.668 |
-1.650 |
C4H8O2 |
Ethyl acetate |
6.997 |
8.620 |
-1.623 |
C3H8O2 |
Methane, dimethoxy- |
6.087 |
7.700 |
-1.613 |
C2H2 |
Acetylene |
1.897 |
3.487 |
-1.590 |
CH2CHCH3 |
Propene |
4.418 |
5.990 |
-1.572 |
CH3CH2CHO |
Propanal |
4.783 |
6.350 |
-1.567 |
HCl |
Hydrogen chloride |
0.948 |
2.515 |
-1.567 |
CH2FCl |
fluorochloromethane |
2.945 |
4.509 |
-1.565 |
C2N2 |
Cyanogen |
3.459 |
5.015 |
-1.555 |
CF3CHF2 |
pentafluoroethane |
3.076 |
4.623 |
-1.547 |
C2H5CN |
ethyl cyanide |
4.716 |
6.240 |
-1.524 |
SeF6 |
Selenium hexafluoride |
3.821 |
5.320 |
-1.499 |
HCOOC2H5 |
Ethyl formate |
5.406 |
6.880 |
-1.474 |
CH3COCH3 |
Acetone |
4.800 |
6.270 |
-1.469 |
CH3SH |
Methanethiol |
3.722 |
5.186 |
-1.465 |
C3H7ONO |
Propyl nitrite |
7.035 |
8.500 |
-1.465 |
CH2CCH2 |
allene |
4.232 |
5.690 |
-1.458 |
Ar |
Argon atom |
0.214 |
1.664 |
-1.450 |
C3H6 |
Cyclopropane |
4.191 |
5.640 |
-1.449 |
C2H4 |
Ethylene |
2.739 |
4.188 |
-1.449 |
SiH4 |
Silane |
3.333 |
4.777 |
-1.445 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.109 |
4.549 |
-1.441 |
CHF2Cl |
difluorochloromethane |
3.004 |
4.440 |
-1.435 |
As4 |
Arsenic tetramer |
15.873 |
17.293 |
-1.420 |
C3H5Cl |
1-Propene, 3-chloro- |
5.987 |
7.400 |
-1.414 |
O3 |
Ozone |
1.674 |
3.079 |
-1.406 |
CHONH2 |
formamide |
2.680 |
4.080 |
-1.399 |
CHONH2 |
formamide |
2.680 |
4.080 |
-1.399 |
C3F6 |
hexafluoropropene |
4.444 |
5.838 |
-1.395 |
C3H7OH |
1-Propanol |
5.301 |
6.670 |
-1.369 |
N2H4 |
Hydrazine |
2.101 |
3.460 |
-1.359 |
CH3NO2 |
Methane, nitro- |
3.445 |
4.800 |
-1.355 |
GeF4 |
Germanium tetrafluoride |
2.696 |
4.050 |
-1.354 |
C3H7OH |
1-Propanol |
5.321 |
6.670 |
-1.349 |
C3H6O3 |
1,3,5-Trioxane |
5.683 |
7.020 |
-1.336 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.644 |
7.969 |
-1.326 |
CH3OCH3 |
Dimethyl ether |
3.838 |
5.160 |
-1.322 |
CH3CH2OH |
Ethanol |
3.800 |
5.112 |
-1.312 |
C3H7ONO |
Propyl nitrite |
7.216 |
8.500 |
-1.284 |
NO2 |
Nitrogen dioxide |
1.649 |
2.910 |
-1.261 |
C6F6 |
hexafluorobenzene |
8.322 |
9.580 |
-1.258 |
N2O |
Nitrous oxide |
1.786 |
2.998 |
-1.212 |
PH3 |
Phosphine |
3.034 |
4.237 |
-1.202 |
C2H6O2S |
Dimethyl sulfone |
7.221 |
8.401 |
-1.180 |
GeH4 |
Germane |
3.593 |
4.770 |
-1.177 |
C2H4O |
Ethylene oxide |
3.254 |
4.431 |
-1.176 |
SO2 |
Sulfur dioxide |
2.713 |
3.882 |
-1.169 |
C3H2N2 |
Malononitrile |
4.645 |
5.790 |
-1.144 |
C3H8 |
Propane |
4.780 |
5.921 |
-1.141 |
CHF3 |
Methane, trifluoro- |
1.662 |
2.801 |
-1.139 |
CH3CN |
Acetonitrile |
3.158 |
4.280 |
-1.122 |
HCOOH |
Formic acid |
2.208 |
3.319 |
-1.112 |
CH3NH2 |
methyl amine |
2.679 |
3.754 |
-1.074 |
B2H6 |
Diborane |
4.059 |
5.115 |
-1.057 |
HCN |
Hydrogen cyanide |
1.539 |
2.593 |
-1.054 |
NH3 |
Ammonia |
1.050 |
2.103 |
-1.053 |
HCOOH |
Formic acid |
2.269 |
3.319 |
-1.051 |
CH2F2 |
Methane, difluoro- |
1.726 |
2.761 |
-1.035 |
C2H6 |
Ethane |
3.192 |
4.226 |
-1.034 |
H2CO |
Formaldehyde |
1.759 |
2.770 |
-1.011 |
NF3 |
Nitrogen trifluoride |
1.832 |
2.810 |
-0.978 |
CH3OH |
Methyl alcohol |
2.236 |
3.210 |
-0.974 |
C2H6 |
Ethane |
3.256 |
4.226 |
-0.970 |
CH3CHO |
Acetaldehyde |
3.327 |
4.278 |
-0.951 |
B |
Boron atom |
2.090 |
3.030 |
-0.940 |
F2SO |
Thionyl Fluoride |
2.995 |
3.927 |
-0.932 |
CO2 |
Carbon dioxide |
1.586 |
2.507 |
-0.922 |
C2H5F |
fluoroethane |
3.273 |
4.164 |
-0.891 |
PF5 |
Phosphorus pentafluoride |
2.811 |
3.650 |
-0.839 |
H2O |
Water |
0.673 |
1.501 |
-0.828 |
FCN |
Cyanogen fluoride |
1.725 |
2.550 |
-0.825 |
NO |
Nitric oxide |
0.892 |
1.698 |
-0.806 |
SF6 |
Sulfur Hexafluoride |
3.703 |
4.490 |
-0.787 |
CH3F |
Methyl fluoride |
1.754 |
2.540 |
-0.786 |
O2 |
Oxygen diatomic |
0.792 |
1.562 |
-0.770 |
CH4 |
Methane |
1.729 |
2.448 |
-0.719 |
CO |
Carbon monoxide |
1.257 |
1.953 |
-0.696 |
SO3 |
Sulfur trioxide |
3.608 |
4.297 |
-0.689 |
F2 |
Fluorine diatomic |
0.478 |
1.160 |
-0.682 |
N2 |
Nitrogen diatomic |
1.031 |
1.710 |
-0.679 |
B3N3H6 |
borazine |
7.423 |
8.000 |
-0.577 |
HF |
Hydrogen fluoride |
0.275 |
0.800 |
-0.525 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
CO |
Carbon monoxide |
1.642 |
1.953 |
-0.311 |
C10H8 |
Azulene |
15.414 |
15.520 |
-0.106 |
Be |
Beryllium atom |
5.771 |
5.600 |
0.171 |
N2 |
Nitrogen diatomic |
9.898 |
1.710 |
8.188 |
CaO |
Calcium monoxide |
12.882 |
2.841 |
10.041 |