species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.778 |
|
|
C60 |
Buckminsterfullerene |
73.811 |
79.000 |
-5.189 |
ClF3 |
Chlorine trifluoride |
3.020 |
7.483 |
-4.464 |
ClF3 |
Chlorine trifluoride |
3.497 |
7.483 |
-3.987 |
SiH3Cl |
chlorosilane |
5.155 |
9.113 |
-3.959 |
PBr3 |
Phosphorus tribromide |
11.191 |
14.380 |
-3.189 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.877 |
10.000 |
-3.123 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.920 |
10.000 |
-3.080 |
C16H10 |
Pyrene |
27.006 |
29.720 |
-2.714 |
CSe2 |
Carbon diselenide |
8.657 |
11.269 |
-2.613 |
PCl3 |
Phosphorus trichloride |
8.156 |
10.634 |
-2.478 |
AsCl3 |
Arsenous trichloride |
9.037 |
11.370 |
-2.333 |
Br2 |
Bromine diatomic |
4.165 |
6.431 |
-2.266 |
Cl2CS |
Thiophosgene |
7.414 |
9.573 |
-2.159 |
CH2CHCHCH2 |
1,3-Butadiene |
6.723 |
8.881 |
-2.158 |
BBr3 |
Boron tribromide |
9.272 |
11.351 |
-2.079 |
C2H3Br |
vinyl bromide |
5.532 |
7.590 |
-2.058 |
BCl3 |
Borane, trichloro- |
6.648 |
8.700 |
-2.052 |
HCCCl |
Chloroacetylene |
4.038 |
6.070 |
-2.032 |
Cl2 |
Chlorine diatomic |
2.587 |
4.610 |
-2.023 |
SiCl4 |
Silane, tetrachloro- |
9.279 |
11.269 |
-1.990 |
GeCl4 |
Germanium Tetrachloride |
10.518 |
12.490 |
-1.972 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.507 |
8.401 |
-1.894 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.008 |
17.886 |
-1.878 |
N2O4 |
Dinitrogen tetroxide |
4.717 |
6.495 |
-1.778 |
BrCN |
Cyanogen bromide |
4.087 |
5.824 |
-1.737 |
As4 |
Arsenic tetramer |
15.625 |
17.293 |
-1.668 |
HBr |
hydrogen bromide |
1.965 |
3.616 |
-1.651 |
CF3Br |
Bromotrifluoromethane |
4.023 |
5.650 |
-1.628 |
C10H8 |
naphthalene |
15.789 |
17.400 |
-1.611 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.392 |
8.000 |
-1.608 |
BeH2 |
beryllium dihydride |
2.791 |
4.340 |
-1.550 |
C2H4S |
Thiirane |
5.366 |
6.910 |
-1.543 |
H2Se |
Hydrogen selenide |
3.250 |
4.770 |
-1.520 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.101 |
15.610 |
-1.509 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.024 |
6.499 |
-1.476 |
C5H11Cl |
Pentane, 1-chloro- |
10.548 |
12.000 |
-1.452 |
OCS |
Carbonyl sulfide |
3.666 |
5.090 |
-1.424 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.077 |
6.499 |
-1.423 |
PF3 |
Phosphorus trifluoride |
2.992 |
4.414 |
-1.423 |
C6H5F |
Fluorobenzene |
8.802 |
10.200 |
-1.398 |
C2H6O2S |
Dimethyl sulfone |
7.052 |
8.401 |
-1.348 |
H2S |
Hydrogen sulfide |
2.319 |
3.631 |
-1.311 |
CH2ClCH2OH |
2-Chloroethanol |
5.569 |
6.880 |
-1.311 |
CH2FCl |
fluorochloromethane |
3.237 |
4.509 |
-1.272 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.473 |
13.729 |
-1.256 |
O3 |
Ozone |
1.841 |
3.079 |
-1.238 |
HCl |
Hydrogen chloride |
1.306 |
2.515 |
-1.209 |
CH3CH2SH |
ethanethiol |
6.237 |
7.380 |
-1.143 |
CH3CH2CH2CN |
Butanenitrile |
7.259 |
8.400 |
-1.141 |
CHCCH2CH3 |
1-Butyne |
6.281 |
7.410 |
-1.129 |
CH2CO |
Ketene |
3.301 |
4.400 |
-1.099 |
C5H12 |
Propane, 2,2-dimethyl- |
9.147 |
10.240 |
-1.092 |
C3H4N2 |
1H-Imidazole |
6.006 |
7.090 |
-1.084 |
SF6 |
Sulfur Hexafluoride |
3.427 |
4.490 |
-1.063 |
CF3CHF2 |
pentafluoroethane |
3.574 |
4.623 |
-1.049 |
C9H20 |
Nonane |
16.332 |
17.370 |
-1.038 |
N2H4 |
Hydrazine |
2.434 |
3.460 |
-1.026 |
AsH3 |
Arsine |
4.446 |
5.468 |
-1.022 |
C6H15N |
triethylamine |
12.365 |
13.380 |
-1.015 |
CH3SH |
Methanethiol |
4.183 |
5.186 |
-1.003 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.001 |
8.000 |
-0.999 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.888 |
9.879 |
-0.991 |
C6H12 |
hex-1-ene |
10.661 |
11.650 |
-0.990 |
SO2 |
Sulfur dioxide |
2.902 |
3.882 |
-0.980 |
CH3CH2COOH |
Propanoic Acid |
5.983 |
6.960 |
-0.977 |
NH2CH2CH2CH3 |
1-Propanamine |
6.731 |
7.700 |
-0.968 |
NO2 |
Nitrogen dioxide |
1.943 |
2.910 |
-0.967 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.584 |
4.549 |
-0.965 |
C6H10 |
1-Hexyne |
9.936 |
10.900 |
-0.964 |
C5H8O |
Cyclopentanone |
8.299 |
9.250 |
-0.950 |
SeF6 |
Selenium hexafluoride |
4.372 |
5.320 |
-0.948 |
C4H6O2 |
2,3-Butanedione |
7.255 |
8.201 |
-0.946 |
C10H22 |
Decane |
18.155 |
19.100 |
-0.945 |
C5H10 |
2-Pentene, (E)- |
8.907 |
9.839 |
-0.933 |
NF3 |
Nitrogen trifluoride |
1.884 |
2.810 |
-0.926 |
C2N2 |
Cyanogen |
4.090 |
5.015 |
-0.925 |
C4H2 |
Diacetylene |
5.896 |
6.811 |
-0.915 |
C4H10O |
Methyl propyl ether |
7.968 |
8.860 |
-0.892 |
CH3CCCH3 |
2-Butyne |
6.599 |
7.480 |
-0.881 |
P4 |
Phosphorus tetramer |
12.720 |
13.589 |
-0.869 |
F2SO |
Thionyl Fluoride |
3.064 |
3.927 |
-0.862 |
SO3 |
Sulfur trioxide |
3.435 |
4.297 |
-0.862 |
CHOCHCHCH3 |
2-Butenal |
7.640 |
8.500 |
-0.860 |
N2O |
Nitrous oxide |
2.152 |
2.998 |
-0.846 |
C5H12O |
Propane, 1-ethoxy- |
9.838 |
10.680 |
-0.841 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.216 |
8.049 |
-0.834 |
SiF4 |
Silicon tetrafluoride |
2.502 |
3.319 |
-0.817 |
CH2CHCH2CH3 |
1-Butene |
7.028 |
7.830 |
-0.802 |
CHONH2 |
formamide |
3.287 |
4.080 |
-0.793 |
CHONH2 |
formamide |
3.287 |
4.080 |
-0.793 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.610 |
4.400 |
-0.790 |
Si2H6 |
disilane |
8.627 |
9.410 |
-0.783 |
GeF4 |
Germanium tetrafluoride |
3.267 |
4.050 |
-0.783 |
C4H8O2 |
Ethyl acetate |
7.859 |
8.620 |
-0.761 |
C3H7ONO |
Propyl nitrite |
7.746 |
8.500 |
-0.754 |
C3F6 |
hexafluoropropene |
5.086 |
5.838 |
-0.753 |
PF5 |
Phosphorus pentafluoride |
2.904 |
3.650 |
-0.746 |
NH3 |
Ammonia |
1.363 |
2.103 |
-0.740 |
SiH4 |
Silane |
4.050 |
4.777 |
-0.727 |
C4H10O |
1-Butanol |
7.846 |
8.570 |
-0.724 |
CH2CCH2 |
allene |
4.977 |
5.690 |
-0.713 |
C3H7OC3H7 |
di-n-propyl ether |
11.518 |
12.219 |
-0.702 |
HCOOH |
Formic acid |
2.620 |
3.319 |
-0.699 |
HCN |
Hydrogen cyanide |
1.903 |
2.593 |
-0.690 |
C4H10O |
2-Butanol, (.+/-.)- |
7.879 |
8.570 |
-0.690 |
H2O |
Water |
0.814 |
1.501 |
-0.687 |
CH3OH |
Methyl alcohol |
2.523 |
3.210 |
-0.686 |
C3H7ONO |
Propyl nitrite |
7.818 |
8.500 |
-0.682 |
C4H5N |
(E)-2-Butenenitrile |
7.529 |
8.201 |
-0.672 |
CH3CH2CH2CH3 |
Butane |
7.349 |
8.020 |
-0.671 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.211 |
7.880 |
-0.669 |
CH3NH2 |
methyl amine |
3.108 |
3.754 |
-0.645 |
PH3 |
Phosphine |
3.595 |
4.237 |
-0.641 |
HCOOH |
Formic acid |
2.679 |
3.319 |
-0.640 |
BF3 |
Borane, trifluoro- |
1.789 |
2.420 |
-0.631 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.973 |
9.591 |
-0.618 |
O2 |
Oxygen diatomic |
0.951 |
1.562 |
-0.611 |
C3H7OC3H7 |
di-n-propyl ether |
11.614 |
12.219 |
-0.606 |
CH3CN |
Acetonitrile |
3.708 |
4.280 |
-0.572 |
F2 |
Fluorine diatomic |
0.626 |
1.160 |
-0.535 |
CH3F |
Methyl fluoride |
2.005 |
2.540 |
-0.535 |
C2H6 |
Ethane |
3.712 |
4.226 |
-0.514 |
FCN |
Cyanogen fluoride |
2.059 |
2.550 |
-0.491 |
C24H12 |
Coronene |
42.049 |
42.499 |
-0.450 |
C2H6 |
Ethane |
3.797 |
4.226 |
-0.430 |
HF |
Hydrogen fluoride |
0.372 |
0.800 |
-0.428 |
N2 |
Nitrogen diatomic |
1.299 |
1.710 |
-0.411 |
CO |
Carbon monoxide |
1.543 |
1.953 |
-0.410 |
C3H8 |
Propane |
5.584 |
5.921 |
-0.337 |
B2H6 |
Diborane |
4.806 |
5.115 |
-0.310 |
Ne |
Neon atom |
0.083 |
0.381 |
-0.298 |
GeH4 |
Germane |
4.704 |
4.770 |
-0.066 |
B3N3H6 |
borazine |
8.490 |
8.000 |
0.490 |
Be |
Beryllium atom |
6.267 |
5.600 |
0.667 |
C10H8 |
Azulene |
17.120 |
15.520 |
1.600 |
CaO |
Calcium monoxide |
6.288 |
2.841 |
3.448 |
MgO |
magnesium oxide |
6.449 |
1.750 |
4.699 |