species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.461 |
|
|
C60 |
Buckminsterfullerene |
73.456 |
79.000 |
-5.544 |
ClF3 |
Chlorine trifluoride |
2.987 |
7.483 |
-4.496 |
SiH3Cl |
chlorosilane |
4.865 |
9.113 |
-4.249 |
ClF3 |
Chlorine trifluoride |
3.559 |
7.483 |
-3.925 |
TiCl4 |
Titanium tetrachloride |
11.303 |
15.001 |
-3.698 |
C6H5Br |
bromobenzene |
11.250 |
14.700 |
-3.450 |
PBr3 |
Phosphorus tribromide |
10.966 |
14.380 |
-3.414 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.607 |
10.000 |
-3.393 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.667 |
10.000 |
-3.333 |
C16H10 |
Pyrene |
26.484 |
29.720 |
-3.236 |
CHBr3 |
bromoform |
8.629 |
11.840 |
-3.211 |
C14H10 |
Anthracene |
24.045 |
26.700 |
-2.655 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.244 |
17.886 |
-2.642 |
CH2Br2 |
dibromomethane |
6.108 |
8.680 |
-2.572 |
AsCl3 |
Arsenous trichloride |
8.838 |
11.370 |
-2.532 |
CS2 |
Carbon disulfide |
6.222 |
8.749 |
-2.526 |
CSe2 |
Carbon diselenide |
8.768 |
11.269 |
-2.501 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.819 |
10.260 |
-2.441 |
Cl2CS |
Thiophosgene |
7.197 |
9.573 |
-2.376 |
GeCl4 |
Germanium Tetrachloride |
10.146 |
12.490 |
-2.345 |
CCl3CHO |
trichloroacetaldehyde |
8.164 |
10.500 |
-2.337 |
BCl3 |
Borane, trichloro- |
6.364 |
8.700 |
-2.336 |
CH2CHCHCH2 |
1,3-Butadiene |
6.574 |
8.881 |
-2.307 |
BBr3 |
Boron tribromide |
9.051 |
11.351 |
-2.300 |
HI |
Hydrogen iodide |
3.210 |
5.453 |
-2.244 |
CH2Cl2 |
Methylene chloride |
4.454 |
6.659 |
-2.205 |
Li |
Lithium atom |
22.133 |
24.330 |
-2.197 |
Br2 |
Bromine diatomic |
4.236 |
6.431 |
-2.195 |
C2H3Br |
vinyl bromide |
5.432 |
7.590 |
-2.158 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.273 |
8.401 |
-2.128 |
HCCCl |
Chloroacetylene |
3.943 |
6.070 |
-2.126 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.500 |
15.610 |
-2.110 |
CH3I |
methyl iodide |
5.215 |
7.325 |
-2.110 |
CHFCl2 |
fluorodichloromethane |
4.557 |
6.611 |
-2.053 |
Cl2 |
Chlorine diatomic |
2.603 |
4.610 |
-2.007 |
CH3CHBrCH3 |
i-propyl bromide |
7.601 |
9.600 |
-1.999 |
P |
Phosphorus atom |
1.735 |
3.630 |
-1.895 |
C10H8 |
naphthalene |
15.505 |
17.400 |
-1.895 |
C6H5OCH3 |
Anisole |
11.233 |
13.100 |
-1.866 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.171 |
8.000 |
-1.829 |
C6H5CHO |
benzaldehyde |
10.980 |
12.800 |
-1.820 |
BrCN |
Cyanogen bromide |
4.016 |
5.824 |
-1.807 |
CF2Cl2 |
difluorodichloromethane |
4.563 |
6.370 |
-1.807 |
CH3Br |
methyl bromide |
3.805 |
5.610 |
-1.805 |
N2O4 |
Dinitrogen tetroxide |
4.757 |
6.495 |
-1.738 |
C9H20 |
Nonane |
15.638 |
17.370 |
-1.732 |
C10H22 |
Decane |
17.383 |
19.100 |
-1.716 |
CF3Br |
Bromotrifluoromethane |
3.947 |
5.650 |
-1.704 |
HBr |
hydrogen bromide |
1.940 |
3.616 |
-1.675 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.837 |
6.499 |
-1.662 |
C6H15N |
triethylamine |
11.718 |
13.380 |
-1.661 |
CH3SCH3 |
Dimethyl sulfide |
5.901 |
7.550 |
-1.649 |
C2H4S |
Thiirane |
5.269 |
6.910 |
-1.641 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.869 |
6.499 |
-1.630 |
C6H5CHCH2 |
Styrene |
12.783 |
14.409 |
-1.626 |
C2H6O2S |
Dimethyl sulfone |
6.786 |
8.401 |
-1.614 |
C6H5OH |
phenol |
9.325 |
10.909 |
-1.584 |
H2Se |
Hydrogen selenide |
3.197 |
4.770 |
-1.573 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.162 |
13.729 |
-1.567 |
C2H5Br |
Ethyl bromide |
5.729 |
7.280 |
-1.551 |
CH3CH2CH2Br |
n-propyl bromide |
7.520 |
9.070 |
-1.550 |
C6H5F |
Fluorobenzene |
8.651 |
10.200 |
-1.549 |
CH2ClCH2OH |
2-Chloroethanol |
5.359 |
6.880 |
-1.521 |
C6H5Cl |
chlorobenzene |
10.348 |
11.861 |
-1.513 |
C3H8O2 |
Methane, dimethoxy- |
6.196 |
7.700 |
-1.504 |
C3F8 |
perfluoropropane |
5.025 |
6.525 |
-1.499 |
CF3Cl |
Methane, chlorotrifluoro- |
3.154 |
4.650 |
-1.496 |
CH3CH2SH |
ethanethiol |
5.885 |
7.380 |
-1.495 |
C6H4O2 |
parabenzoquinone |
9.745 |
11.229 |
-1.484 |
OCS |
Carbonyl sulfide |
3.621 |
5.090 |
-1.469 |
C24H12 |
Coronene |
41.037 |
42.499 |
-1.462 |
Cl |
Chlorine atom |
0.721 |
2.180 |
-1.459 |
C4H5N |
Pyrrole |
6.522 |
7.940 |
-1.418 |
C2H8N2 |
Ethylenediamine |
5.793 |
7.200 |
-1.408 |
C6H12 |
Cyclohexane |
9.594 |
11.000 |
-1.406 |
H2S |
Hydrogen sulfide |
2.228 |
3.631 |
-1.402 |
CH3CH2CH2CN |
Butanenitrile |
6.999 |
8.400 |
-1.401 |
C6H12 |
hex-1-ene |
10.256 |
11.650 |
-1.395 |
CH3CH2SH |
ethanethiol |
5.985 |
7.380 |
-1.394 |
CH2FCl |
fluorochloromethane |
3.127 |
4.509 |
-1.383 |
As4 |
Arsenic tetramer |
15.920 |
17.293 |
-1.373 |
CH3Cl |
Methyl chloride |
3.048 |
4.416 |
-1.368 |
C4H4O |
Furan |
5.871 |
7.230 |
-1.359 |
C6H10O |
cyclohexanone |
9.709 |
11.061 |
-1.351 |
CHCCH2CH3 |
1-Butyne |
6.064 |
7.410 |
-1.346 |
C8H18 |
Octane |
13.900 |
15.239 |
-1.339 |
C5H10O |
3-Pentanone |
8.608 |
9.930 |
-1.322 |
Si2H6 |
disilane |
8.091 |
9.410 |
-1.319 |
C3H8O2 |
Methane, dimethoxy- |
6.394 |
7.700 |
-1.306 |
C6H5CH3 |
toluene |
10.562 |
11.861 |
-1.299 |
NH2CH2CH2CH3 |
1-Propanamine |
6.419 |
7.700 |
-1.281 |
C4H10O |
Methyl propyl ether |
7.581 |
8.860 |
-1.279 |
CHF2Cl |
difluorochloromethane |
3.171 |
4.440 |
-1.268 |
CH2CHCHO |
Acrolein |
5.121 |
6.379 |
-1.258 |
CH3CCH |
propyne |
4.293 |
5.550 |
-1.257 |
C5H8O |
Cyclopentanone |
7.998 |
9.250 |
-1.251 |
C3H7NO |
dimethylformamide |
6.559 |
7.809 |
-1.250 |
C3H7OC3H7 |
di-n-propyl ether |
10.973 |
12.219 |
-1.246 |
HCl |
Hydrogen chloride |
1.269 |
2.515 |
-1.246 |
CH3CH2COOH |
Propanoic Acid |
5.729 |
6.960 |
-1.232 |
C3H4N2 |
1H-Imidazole |
5.864 |
7.090 |
-1.226 |
C4H6O2 |
2,3-Butanedione |
6.977 |
8.201 |
-1.223 |
CH2CHCH2CH2CH3 |
1-pentene |
8.429 |
9.650 |
-1.221 |
CH3COCH2CH3 |
2-Butanone |
6.978 |
8.190 |
-1.212 |
O3 |
Ozone |
1.870 |
3.079 |
-1.209 |
C2F6 |
hexafluoroethane |
3.460 |
4.668 |
-1.208 |
C7H16 |
heptane |
12.167 |
13.371 |
-1.203 |
C5H11N |
Piperidine |
9.124 |
10.320 |
-1.196 |
CF3CHF2 |
pentafluoroethane |
3.445 |
4.623 |
-1.178 |
C5H10 |
Cyclopentane |
8.013 |
9.170 |
-1.157 |
CH2CO |
Ketene |
3.247 |
4.400 |
-1.153 |
SF6 |
Sulfur Hexafluoride |
3.341 |
4.490 |
-1.149 |
C3H7OC3H7 |
di-n-propyl ether |
11.074 |
12.219 |
-1.145 |
Ar |
Argon atom |
0.521 |
1.664 |
-1.143 |
AsH3 |
Arsine |
4.332 |
5.468 |
-1.136 |
CH2CHCH2CH2CH3 |
1-pentene |
8.522 |
9.650 |
-1.128 |
C5H11N |
Piperidine |
9.193 |
10.320 |
-1.127 |
CH3SH |
Methanethiol |
4.061 |
5.186 |
-1.126 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.445 |
4.549 |
-1.104 |
CH2CHCHO |
Acrolein |
5.276 |
6.379 |
-1.103 |
N2H4 |
Hydrazine |
2.360 |
3.460 |
-1.100 |
C3H7ONO |
Propyl nitrite |
7.403 |
8.500 |
-1.097 |
C4H8O2 |
Ethyl acetate |
7.524 |
8.620 |
-1.096 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.963 |
8.049 |
-1.086 |
C4H10O |
1-Butanol |
7.486 |
8.570 |
-1.083 |
C10H16 |
adamantane |
14.854 |
15.930 |
-1.076 |
SeF6 |
Selenium hexafluoride |
4.256 |
5.320 |
-1.064 |
C4H2 |
Diacetylene |
5.757 |
6.811 |
-1.053 |
HCOOC2H5 |
Ethyl formate |
5.836 |
6.880 |
-1.044 |
CH2CHCH2CH3 |
1-Butene |
6.787 |
7.830 |
-1.043 |
C3H7ONO |
Propyl nitrite |
7.469 |
8.500 |
-1.031 |
SO2 |
Sulfur dioxide |
2.852 |
3.882 |
-1.031 |
C3H6O3 |
1,3,5-Trioxane |
6.002 |
7.020 |
-1.017 |
CH3NO2 |
Methane, nitro- |
3.784 |
4.800 |
-1.016 |
CH3CH2CHO |
Propanal |
5.344 |
6.350 |
-1.006 |
C2N2 |
Cyanogen |
4.013 |
5.015 |
-1.001 |
SiH4 |
Silane |
3.779 |
4.777 |
-0.999 |
CH3CH2CH2CH3 |
Butane |
7.039 |
8.020 |
-0.981 |
CHONH2 |
formamide |
3.100 |
4.080 |
-0.980 |
CHONH2 |
formamide |
3.100 |
4.080 |
-0.979 |
NF3 |
Nitrogen trifluoride |
1.839 |
2.810 |
-0.971 |
C2H4 |
Ethylene |
3.222 |
4.188 |
-0.966 |
C2H5CN |
ethyl cyanide |
5.274 |
6.240 |
-0.966 |
CH3CH(CH3)CH3 |
Isobutane |
7.049 |
8.009 |
-0.960 |
NO2 |
Nitrogen dioxide |
1.952 |
2.910 |
-0.958 |
SO3 |
Sulfur trioxide |
3.340 |
4.297 |
-0.957 |
CH2CHCH3 |
Propene |
5.033 |
5.990 |
-0.956 |
F2SO |
Thionyl Fluoride |
2.980 |
3.927 |
-0.947 |
GeF4 |
Germanium tetrafluoride |
3.107 |
4.050 |
-0.943 |
C3H5Cl |
1-Propene, 3-chloro- |
6.475 |
7.400 |
-0.926 |
C6H5CN |
phenyl cyanide |
11.065 |
11.981 |
-0.915 |
C2H4O |
Ethylene oxide |
3.522 |
4.431 |
-0.909 |
CH3COCH3 |
Acetone |
5.368 |
6.270 |
-0.901 |
C3F6 |
hexafluoropropene |
4.942 |
5.838 |
-0.896 |
CHF3 |
Methane, trifluoro- |
1.913 |
2.801 |
-0.888 |
C3H7OH |
1-Propanol |
5.789 |
6.670 |
-0.880 |
N2O |
Nitrous oxide |
2.122 |
2.998 |
-0.876 |
C3H7OH |
1-Propanol |
5.798 |
6.670 |
-0.871 |
PF5 |
Phosphorus pentafluoride |
2.779 |
3.650 |
-0.871 |
C12H10 |
biphenyl |
18.781 |
19.640 |
-0.859 |
CH2F2 |
Methane, difluoro- |
1.902 |
2.761 |
-0.859 |
HCOOH |
Formic acid |
2.489 |
3.319 |
-0.830 |
PH3 |
Phosphine |
3.418 |
4.237 |
-0.818 |
CH3OH |
Methyl alcohol |
2.411 |
3.210 |
-0.799 |
CH2CCH2 |
allene |
4.893 |
5.690 |
-0.797 |
HCOOH |
Formic acid |
2.533 |
3.319 |
-0.787 |
NH3 |
Ammonia |
1.320 |
2.103 |
-0.782 |
CH3NH2 |
methyl amine |
2.982 |
3.754 |
-0.772 |
H2CO |
Formaldehyde |
2.004 |
2.770 |
-0.766 |
HCN |
Hydrogen cyanide |
1.879 |
2.593 |
-0.714 |
H2O |
Water |
0.787 |
1.501 |
-0.714 |
B |
Boron atom |
2.328 |
3.030 |
-0.702 |
CH3CN |
Acetonitrile |
3.592 |
4.280 |
-0.687 |
O2 |
Oxygen diatomic |
0.893 |
1.562 |
-0.669 |
C2H6 |
Ethane |
3.584 |
4.226 |
-0.642 |
CO2 |
Carbon dioxide |
1.865 |
2.507 |
-0.642 |
CH3F |
Methyl fluoride |
1.915 |
2.540 |
-0.625 |
O2 |
Oxygen diatomic |
0.973 |
1.562 |
-0.589 |
NO |
Nitric oxide |
1.111 |
1.698 |
-0.587 |
C2H6 |
Ethane |
3.655 |
4.226 |
-0.571 |
C3H8 |
Propane |
5.352 |
5.921 |
-0.570 |
C2H5F |
fluoroethane |
3.603 |
4.164 |
-0.561 |
FCN |
Cyanogen fluoride |
2.020 |
2.550 |
-0.530 |
CH3CHO |
Acetaldehyde |
3.752 |
4.278 |
-0.526 |
C3H2N2 |
Malononitrile |
5.265 |
5.790 |
-0.524 |
B2H6 |
Diborane |
4.599 |
5.115 |
-0.516 |
F2 |
Fluorine diatomic |
0.652 |
1.160 |
-0.508 |
CH4 |
Methane |
1.961 |
2.448 |
-0.487 |
CO |
Carbon monoxide |
1.513 |
1.953 |
-0.440 |
HF |
Hydrogen fluoride |
0.363 |
0.800 |
-0.437 |
N2 |
Nitrogen diatomic |
1.286 |
1.710 |
-0.424 |
Ne |
Neon atom |
0.083 |
0.381 |
-0.298 |
CO |
Carbon monoxide |
1.656 |
1.953 |
-0.297 |
GeH4 |
Germane |
4.482 |
4.770 |
-0.288 |
Na |
Sodium atom |
24.098 |
24.110 |
-0.011 |
N2 |
Nitrogen diatomic |
1.706 |
1.710 |
-0.004 |
B3N3H6 |
borazine |
8.132 |
8.000 |
0.132 |
Be |
Beryllium atom |
6.276 |
5.600 |
0.676 |
C10H8 |
Azulene |
16.976 |
15.520 |
1.456 |
CaO |
Calcium monoxide |
6.269 |
2.841 |
3.429 |