species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.483 |
|
|
C60 |
Buckminsterfullerene |
64.382 |
79.000 |
-14.618 |
C16H10 |
Pyrene |
23.400 |
29.720 |
-6.320 |
C24H12 |
Coronene |
36.607 |
42.499 |
-5.892 |
C14H10 |
Anthracene |
21.133 |
26.700 |
-5.567 |
C6H5Br |
bromobenzene |
9.315 |
14.700 |
-5.385 |
CHBr3 |
bromoform |
6.688 |
11.840 |
-5.152 |
SiH3Cl |
chlorosilane |
4.323 |
9.113 |
-4.790 |
TiCl4 |
Titanium tetrachloride |
10.282 |
15.001 |
-4.718 |
ClF3 |
Chlorine trifluoride |
2.827 |
7.483 |
-4.656 |
BBr3 |
Boron tribromide |
7.058 |
11.351 |
-4.293 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.744 |
10.000 |
-4.256 |
ClF3 |
Chlorine trifluoride |
3.271 |
7.483 |
-4.212 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.689 |
17.886 |
-4.197 |
CSe2 |
Carbon diselenide |
7.083 |
11.269 |
-4.187 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.839 |
10.000 |
-4.161 |
PBr3 |
Phosphorus tribromide |
10.267 |
14.380 |
-4.113 |
CH2Br2 |
dibromomethane |
4.708 |
8.680 |
-3.972 |
C10H8 |
naphthalene |
13.470 |
17.400 |
-3.929 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.729 |
15.610 |
-3.880 |
C10H22 |
Decane |
15.353 |
19.100 |
-3.746 |
GeCl4 |
Germanium Tetrachloride |
8.877 |
12.490 |
-3.613 |
C9H20 |
Nonane |
13.800 |
17.370 |
-3.570 |
HI |
Hydrogen iodide |
1.920 |
5.453 |
-3.533 |
Xe |
Xenon atom |
0.524 |
4.005 |
-3.481 |
CH3I |
methyl iodide |
3.871 |
7.325 |
-3.454 |
BCl3 |
Borane, trichloro- |
5.262 |
8.700 |
-3.438 |
C6H5CHCH2 |
Styrene |
10.989 |
14.409 |
-3.421 |
CH3CHBrCH3 |
i-propyl bromide |
6.194 |
9.600 |
-3.406 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
6.876 |
10.260 |
-3.385 |
C12H10 |
biphenyl |
16.256 |
19.640 |
-3.384 |
C6H5CHO |
benzaldehyde |
9.438 |
12.800 |
-3.362 |
CCl3CHO |
trichloroacetaldehyde |
7.159 |
10.500 |
-3.341 |
C6H5OCH3 |
Anisole |
9.778 |
13.100 |
-3.322 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.414 |
13.729 |
-3.315 |
CH2CHCHCH2 |
1,3-Butadiene |
5.566 |
8.881 |
-3.315 |
C2H3Br |
vinyl bromide |
4.283 |
7.590 |
-3.307 |
Br2 |
Bromine diatomic |
3.148 |
6.431 |
-3.284 |
C6H15N |
triethylamine |
10.161 |
13.380 |
-3.219 |
CCl4 |
Carbon tetrachloride |
6.893 |
10.002 |
-3.109 |
Cl2CS |
Thiophosgene |
6.492 |
9.573 |
-3.081 |
CS2 |
Carbon disulfide |
5.677 |
8.749 |
-3.072 |
C6H5Cl |
chlorobenzene |
8.839 |
11.861 |
-3.022 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.414 |
8.401 |
-2.986 |
C8H18 |
Octane |
12.254 |
15.239 |
-2.985 |
AsCl3 |
Arsenous trichloride |
8.386 |
11.370 |
-2.985 |
C6H5NH2 |
aniline |
8.615 |
11.581 |
-2.966 |
HCCCl |
Chloroacetylene |
3.140 |
6.070 |
-2.930 |
C6H5OH |
phenol |
7.995 |
10.909 |
-2.915 |
CH3CH2CH2Br |
n-propyl bromide |
6.199 |
9.070 |
-2.871 |
C6H5F |
Fluorobenzene |
7.379 |
10.200 |
-2.821 |
C6H4O2 |
parabenzoquinone |
8.429 |
11.229 |
-2.801 |
BrCN |
Cyanogen bromide |
3.029 |
5.824 |
-2.795 |
CHCl3 |
Chloroform |
5.366 |
8.129 |
-2.763 |
C6H5CH3 |
toluene |
9.101 |
11.861 |
-2.759 |
CH2Cl2 |
Methylene chloride |
3.939 |
6.659 |
-2.721 |
C6H12 |
hex-1-ene |
8.940 |
11.650 |
-2.710 |
C10H16 |
adamantane |
13.224 |
15.930 |
-2.706 |
C7H16 |
heptane |
10.708 |
13.371 |
-2.662 |
C2H5Br |
Ethyl bromide |
4.620 |
7.280 |
-2.661 |
CF3Br |
Bromotrifluoromethane |
2.993 |
5.650 |
-2.657 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.357 |
8.000 |
-2.644 |
CH3Br |
methyl bromide |
2.982 |
5.610 |
-2.628 |
C6H6 |
Benzene |
7.374 |
9.959 |
-2.586 |
C6H12 |
Cyclohexane |
8.465 |
11.000 |
-2.535 |
CHFCl2 |
fluorodichloromethane |
4.078 |
6.611 |
-2.532 |
C3H7OC3H7 |
di-n-propyl ether |
9.690 |
12.219 |
-2.530 |
C4H5N |
Pyrrole |
5.417 |
7.940 |
-2.522 |
C3F8 |
perfluoropropane |
4.023 |
6.525 |
-2.501 |
C6H10O |
cyclohexanone |
8.560 |
11.061 |
-2.501 |
C6H5CN |
phenyl cyanide |
9.522 |
11.981 |
-2.459 |
HBr |
hydrogen bromide |
1.160 |
3.616 |
-2.455 |
C5H10O |
3-Pentanone |
7.493 |
9.930 |
-2.437 |
H2Se |
Hydrogen selenide |
2.345 |
4.770 |
-2.425 |
C3H7OC3H7 |
di-n-propyl ether |
9.813 |
12.219 |
-2.406 |
N2O4 |
Dinitrogen tetroxide |
4.107 |
6.495 |
-2.388 |
C2H8N2 |
Ethylenediamine |
4.826 |
7.200 |
-2.374 |
CH2CHCH2CH2CH3 |
1-pentene |
7.289 |
9.650 |
-2.361 |
C5H11N |
Piperidine |
8.008 |
10.320 |
-2.312 |
C4H4O |
Furan |
4.922 |
7.230 |
-2.308 |
CF2Cl2 |
difluorodichloromethane |
4.074 |
6.370 |
-2.297 |
CH3CH2CH2CN |
Butanenitrile |
6.107 |
8.400 |
-2.293 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.229 |
6.499 |
-2.271 |
CH2CHCH2CH2CH3 |
1-pentene |
7.395 |
9.650 |
-2.255 |
CHCCH2CH3 |
1-Butyne |
5.159 |
7.410 |
-2.251 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.252 |
6.499 |
-2.247 |
C5H11N |
Piperidine |
8.077 |
10.320 |
-2.242 |
CH3SCH3 |
Dimethyl sulfide |
5.312 |
7.550 |
-2.238 |
C4H6O2 |
2,3-Butanedione |
5.983 |
8.201 |
-2.217 |
C3H8O2 |
Methane, dimethoxy- |
5.484 |
7.700 |
-2.216 |
C5H8O |
Cyclopentanone |
7.035 |
9.250 |
-2.215 |
C3H4N2 |
1H-Imidazole |
4.879 |
7.090 |
-2.210 |
NH2CH2CH2CH3 |
1-Propanamine |
5.508 |
7.700 |
-2.192 |
CH3CH2SH |
ethanethiol |
5.199 |
7.380 |
-2.180 |
CH2ClCH2OH |
2-Chloroethanol |
4.705 |
6.880 |
-2.175 |
CH3CH2SH |
ethanethiol |
5.208 |
7.380 |
-2.172 |
C4H10O |
Methyl propyl ether |
6.704 |
8.860 |
-2.156 |
CH3COCH2CH3 |
2-Butanone |
6.042 |
8.190 |
-2.148 |
C3H7NO |
dimethylformamide |
5.677 |
7.809 |
-2.132 |
Cl2 |
Chlorine diatomic |
2.478 |
4.610 |
-2.132 |
C2H4S |
Thiirane |
4.789 |
6.910 |
-2.120 |
C5H10 |
Cyclopentane |
7.052 |
9.170 |
-2.117 |
C4H2 |
Diacetylene |
4.700 |
6.811 |
-2.111 |
BeH2 |
beryllium dihydride |
2.278 |
4.340 |
-2.062 |
Si2H6 |
disilane |
7.350 |
9.410 |
-2.059 |
CH2CHCHO |
Acrolein |
4.321 |
6.379 |
-2.059 |
CH3CH2COOH |
Propanoic Acid |
4.936 |
6.960 |
-2.024 |
SeF6 |
Selenium hexafluoride |
3.306 |
5.320 |
-2.014 |
C4H8O2 |
Ethyl acetate |
6.614 |
8.620 |
-2.005 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.048 |
8.049 |
-2.001 |
P |
Phosphorus atom |
1.632 |
3.630 |
-1.998 |
CH2CHCH2CH3 |
1-Butene |
5.850 |
7.830 |
-1.980 |
CF3Cl |
Methane, chlorotrifluoro- |
2.673 |
4.650 |
-1.977 |
C4H10O |
1-Butanol |
6.598 |
8.570 |
-1.971 |
AsH3 |
Arsine |
3.506 |
5.468 |
-1.963 |
CH3CCH |
propyne |
3.601 |
5.550 |
-1.949 |
C2F6 |
hexafluoroethane |
2.740 |
4.668 |
-1.928 |
C3H7ONO |
Propyl nitrite |
6.585 |
8.500 |
-1.915 |
CH2CHCHO |
Acrolein |
4.470 |
6.379 |
-1.909 |
CH3CH(CH3)CH3 |
Isobutane |
6.106 |
8.009 |
-1.903 |
OCS |
Carbonyl sulfide |
3.200 |
5.090 |
-1.890 |
CH3CH2CH2CH3 |
Butane |
6.153 |
8.020 |
-1.867 |
C6F6 |
hexafluorobenzene |
7.749 |
9.580 |
-1.831 |
CF3CHF2 |
pentafluoroethane |
2.814 |
4.623 |
-1.809 |
C2H6O2S |
Dimethyl sulfone |
6.601 |
8.401 |
-1.799 |
HCOOC2H5 |
Ethyl formate |
5.108 |
6.880 |
-1.772 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.198 |
7.969 |
-1.771 |
C3H7ONO |
Propyl nitrite |
6.742 |
8.500 |
-1.758 |
C3F6 |
hexafluoropropene |
4.083 |
5.838 |
-1.756 |
CH3CH2CHO |
Propanal |
4.598 |
6.350 |
-1.752 |
GeF4 |
Germanium tetrafluoride |
2.304 |
4.050 |
-1.746 |
Cl |
Chlorine atom |
0.440 |
2.180 |
-1.740 |
CH2CO |
Ketene |
2.668 |
4.400 |
-1.732 |
CH2FCl |
fluorochloromethane |
2.783 |
4.509 |
-1.727 |
CH3Cl |
Methyl chloride |
2.690 |
4.416 |
-1.726 |
C3H5Cl |
1-Propene, 3-chloro- |
5.679 |
7.400 |
-1.722 |
C3H6O3 |
1,3,5-Trioxane |
5.299 |
7.020 |
-1.720 |
H2S |
Hydrogen sulfide |
1.933 |
3.631 |
-1.698 |
CH2CHCH3 |
Propene |
4.311 |
5.990 |
-1.679 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.877 |
4.549 |
-1.673 |
C2H5CN |
ethyl cyanide |
4.574 |
6.240 |
-1.666 |
CHF2Cl |
difluorochloromethane |
2.779 |
4.440 |
-1.661 |
CH3COCH3 |
Acetone |
4.612 |
6.270 |
-1.658 |
C2N2 |
Cyanogen |
3.362 |
5.015 |
-1.653 |
C2H2 |
Acetylene |
1.873 |
3.487 |
-1.614 |
C3H7OH |
1-Propanol |
5.083 |
6.670 |
-1.587 |
N2H4 |
Hydrazine |
1.878 |
3.460 |
-1.582 |
HCl |
Hydrogen chloride |
0.933 |
2.515 |
-1.582 |
CHONH2 |
formamide |
2.498 |
4.080 |
-1.581 |
CHONH2 |
formamide |
2.499 |
4.080 |
-1.581 |
C3H7OH |
1-Propanol |
5.099 |
6.670 |
-1.570 |
CH2CCH2 |
allene |
4.139 |
5.690 |
-1.551 |
CH3SH |
Methanethiol |
3.636 |
5.186 |
-1.550 |
C3H6 |
Cyclopropane |
4.093 |
5.640 |
-1.547 |
CH3NO2 |
Methane, nitro- |
3.284 |
4.800 |
-1.516 |
CH3OCH3 |
Dimethyl ether |
3.654 |
5.160 |
-1.506 |
C2H4 |
Ethylene |
2.698 |
4.188 |
-1.490 |
CH3CH2OH |
Ethanol |
3.634 |
5.112 |
-1.478 |
SiH4 |
Silane |
3.304 |
4.777 |
-1.473 |
Ar |
Argon atom |
0.212 |
1.664 |
-1.452 |
O3 |
Ozone |
1.646 |
3.079 |
-1.433 |
N2 |
Nitrogen diatomic |
0.321 |
1.710 |
-1.389 |
C3H2N2 |
Malononitrile |
4.485 |
5.790 |
-1.304 |
C2H4O |
Ethylene oxide |
3.134 |
4.431 |
-1.297 |
NO2 |
Nitrogen dioxide |
1.614 |
2.910 |
-1.297 |
CHF3 |
Methane, trifluoro- |
1.524 |
2.801 |
-1.277 |
SF6 |
Sulfur Hexafluoride |
3.219 |
4.490 |
-1.271 |
HCOOH |
Formic acid |
2.054 |
3.319 |
-1.265 |
As4 |
Arsenic tetramer |
16.035 |
17.293 |
-1.258 |
C3H8 |
Propane |
4.665 |
5.921 |
-1.256 |
N2O |
Nitrous oxide |
1.745 |
2.998 |
-1.253 |
GeH4 |
Germane |
3.531 |
4.770 |
-1.240 |
SO2 |
Sulfur dioxide |
2.643 |
3.882 |
-1.239 |
PH3 |
Phosphine |
3.004 |
4.237 |
-1.232 |
CH3NH2 |
methyl amine |
2.534 |
3.754 |
-1.219 |
HCOOH |
Formic acid |
2.102 |
3.319 |
-1.217 |
CH3CN |
Acetonitrile |
3.072 |
4.280 |
-1.208 |
PF5 |
Phosphorus pentafluoride |
2.459 |
3.650 |
-1.191 |
NH3 |
Ammonia |
0.939 |
2.103 |
-1.164 |
F2SO |
Thionyl Fluoride |
2.766 |
3.927 |
-1.161 |
NF3 |
Nitrogen trifluoride |
1.657 |
2.810 |
-1.152 |
CH2F2 |
Methane, difluoro- |
1.613 |
2.761 |
-1.148 |
C2H6 |
Ethane |
3.130 |
4.226 |
-1.097 |
CH3OH |
Methyl alcohol |
2.123 |
3.210 |
-1.087 |
B2H6 |
Diborane |
4.031 |
5.115 |
-1.084 |
CH3CHO |
Acetaldehyde |
3.195 |
4.278 |
-1.083 |
HCN |
Hydrogen cyanide |
1.513 |
2.593 |
-1.080 |
H2CO |
Formaldehyde |
1.690 |
2.770 |
-1.080 |
C2H6 |
Ethane |
3.194 |
4.226 |
-1.032 |
C2H5F |
fluoroethane |
3.149 |
4.164 |
-1.015 |
B3N3H6 |
borazine |
7.016 |
8.000 |
-0.985 |
CO2 |
Carbon dioxide |
1.526 |
2.507 |
-0.982 |
H2O |
Water |
0.606 |
1.501 |
-0.895 |
FCN |
Cyanogen fluoride |
1.657 |
2.550 |
-0.893 |
CH3F |
Methyl fluoride |
1.682 |
2.540 |
-0.858 |
B |
Boron atom |
2.180 |
3.030 |
-0.850 |
SO3 |
Sulfur trioxide |
3.449 |
4.297 |
-0.848 |
O2 |
Oxygen diatomic |
0.719 |
1.562 |
-0.843 |
NO |
Nitric oxide |
0.879 |
1.698 |
-0.819 |
O2 |
Oxygen diatomic |
0.798 |
1.562 |
-0.764 |
CH4 |
Methane |
1.707 |
2.448 |
-0.741 |
CO |
Carbon monoxide |
1.246 |
1.953 |
-0.707 |
N2 |
Nitrogen diatomic |
1.023 |
1.710 |
-0.687 |
F2 |
Fluorine diatomic |
0.485 |
1.160 |
-0.676 |
C10H8 |
Azulene |
14.915 |
15.520 |
-0.605 |
HF |
Hydrogen fluoride |
0.252 |
0.800 |
-0.548 |
CO |
Carbon monoxide |
1.488 |
1.953 |
-0.465 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
Li |
Lithium atom |
24.403 |
24.330 |
0.073 |
Be |
Beryllium atom |
6.026 |
5.600 |
0.426 |
Na |
Sodium atom |
25.569 |
24.110 |
1.460 |
CaO |
Calcium monoxide |
16.483 |
2.841 |
13.642 |