species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.886 |
|
|
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 |
5.259 |
9.113 |
-3.855 |
PBr3 |
Phosphorus tribromide |
11.191 |
14.380 |
-3.189 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.969 |
10.000 |
-3.031 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.015 |
10.000 |
-2.985 |
CSe2 |
Carbon diselenide |
8.657 |
11.269 |
-2.613 |
C16H10 |
Pyrene |
27.163 |
29.720 |
-2.557 |
PCl3 |
Phosphorus trichloride |
8.156 |
10.634 |
-2.478 |
CH2Br2 |
dibromomethane |
6.208 |
8.680 |
-2.472 |
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 |
BBr3 |
Boron tribromide |
9.272 |
11.351 |
-2.079 |
CH2CHCHCH2 |
1,3-Butadiene |
6.807 |
8.881 |
-2.074 |
BCl3 |
Borane, trichloro- |
6.648 |
8.700 |
-2.052 |
Cl2 |
Chlorine diatomic |
2.587 |
4.610 |
-2.023 |
C2H3Br |
vinyl bromide |
5.580 |
7.590 |
-2.010 |
HCCCl |
Chloroacetylene |
4.061 |
6.070 |
-2.008 |
SiCl4 |
Silane, tetrachloro- |
9.279 |
11.269 |
-1.990 |
GeCl4 |
Germanium Tetrachloride |
10.518 |
12.490 |
-1.972 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.008 |
17.886 |
-1.878 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.537 |
8.401 |
-1.864 |
N2O4 |
Dinitrogen tetroxide |
4.717 |
6.495 |
-1.778 |
BrCN |
Cyanogen bromide |
4.087 |
5.824 |
-1.737 |
CH3Br |
methyl bromide |
3.882 |
5.610 |
-1.728 |
As4 |
Arsenic tetramer |
15.625 |
17.293 |
-1.668 |
CF3Br |
Bromotrifluoromethane |
4.023 |
5.650 |
-1.628 |
HBr |
hydrogen bromide |
1.996 |
3.616 |
-1.619 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.449 |
8.000 |
-1.551 |
BeH2 |
beryllium dihydride |
2.813 |
4.340 |
-1.528 |
C2H4S |
Thiirane |
5.414 |
6.910 |
-1.496 |
H2Se |
Hydrogen selenide |
3.281 |
4.770 |
-1.489 |
OCS |
Carbonyl sulfide |
3.666 |
5.090 |
-1.424 |
PF3 |
Phosphorus trifluoride |
2.992 |
4.414 |
-1.423 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.080 |
6.499 |
-1.419 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.130 |
6.499 |
-1.369 |
CH3SCH3 |
Dimethyl sulfide |
6.187 |
7.550 |
-1.363 |
C2H5Br |
Ethyl bromide |
5.945 |
7.280 |
-1.336 |
C6H5F |
Fluorobenzene |
8.878 |
10.200 |
-1.322 |
C5H11Cl |
Pentane, 1-chloro- |
10.699 |
12.000 |
-1.301 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.312 |
15.610 |
-1.298 |
C2H6O2S |
Dimethyl sulfone |
7.139 |
8.401 |
-1.262 |
CH3Cl |
Methyl chloride |
3.166 |
4.416 |
-1.250 |
CH2FCl |
fluorochloromethane |
3.269 |
4.509 |
-1.240 |
O3 |
Ozone |
1.842 |
3.079 |
-1.238 |
CH2ClCH2OH |
2-Chloroethanol |
5.651 |
6.880 |
-1.230 |
C4H5N |
Pyrrole |
6.723 |
7.940 |
-1.217 |
H2S |
Hydrogen sulfide |
2.416 |
3.631 |
-1.215 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.536 |
13.729 |
-1.193 |
CH3CH2SH |
ethanethiol |
6.217 |
7.380 |
-1.163 |
HCl |
Hydrogen chloride |
1.359 |
2.515 |
-1.156 |
CH2CO |
Ketene |
3.330 |
4.400 |
-1.070 |
SF6 |
Sulfur Hexafluoride |
3.427 |
4.490 |
-1.063 |
CH3CH2CH2CN |
Butanenitrile |
7.346 |
8.400 |
-1.054 |
CH3CCH |
propyne |
4.501 |
5.550 |
-1.049 |
CHCCH2CH3 |
1-Butyne |
6.366 |
7.410 |
-1.044 |
CH3CH2SH |
ethanethiol |
6.340 |
7.380 |
-1.040 |
CF3CHF2 |
pentafluoroethane |
3.589 |
4.623 |
-1.035 |
C3H4N2 |
1H-Imidazole |
6.073 |
7.090 |
-1.017 |
SO2 |
Sulfur dioxide |
2.902 |
3.882 |
-0.980 |
AsH3 |
Arsine |
4.495 |
5.468 |
-0.973 |
NO2 |
Nitrogen dioxide |
1.943 |
2.910 |
-0.967 |
C5H12 |
Propane, 2,2-dimethyl- |
9.287 |
10.240 |
-0.952 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.051 |
8.000 |
-0.950 |
SeF6 |
Selenium hexafluoride |
4.372 |
5.320 |
-0.948 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.610 |
4.549 |
-0.939 |
NF3 |
Nitrogen trifluoride |
1.884 |
2.810 |
-0.926 |
C2N2 |
Cyanogen |
4.090 |
5.015 |
-0.925 |
CH3SH |
Methanethiol |
4.273 |
5.186 |
-0.914 |
CH3CH2COOH |
Propanoic Acid |
6.063 |
6.960 |
-0.897 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.995 |
9.879 |
-0.884 |
C5H8O |
Cyclopentanone |
8.374 |
9.250 |
-0.876 |
C4H6O2 |
2,3-Butanedione |
7.325 |
8.201 |
-0.875 |
C4H6O2 |
2,3-Butanedione |
7.326 |
8.201 |
-0.875 |
P4 |
Phosphorus tetramer |
12.720 |
13.589 |
-0.869 |
C4H2 |
Diacetylene |
5.942 |
6.811 |
-0.869 |
F2SO |
Thionyl Fluoride |
3.064 |
3.927 |
-0.862 |
SO3 |
Sulfur trioxide |
3.435 |
4.297 |
-0.862 |
C4H6O2 |
2,3-Butanedione |
7.341 |
8.201 |
-0.859 |
NH2CH2CH2CH3 |
1-Propanamine |
6.851 |
7.700 |
-0.849 |
N2O |
Nitrous oxide |
2.152 |
2.998 |
-0.846 |
C6H12 |
hex-1-ene |
10.822 |
11.650 |
-0.828 |
C6H10 |
1-Hexyne |
10.079 |
10.900 |
-0.821 |
SiF4 |
Silicon tetrafluoride |
2.502 |
3.319 |
-0.817 |
C6H15N |
triethylamine |
12.567 |
13.380 |
-0.812 |
C5H10 |
2-Pentene, (E)- |
9.030 |
9.839 |
-0.809 |
CH3CCCH3 |
2-Butyne |
6.686 |
7.480 |
-0.794 |
CHOCHCHCH3 |
2-Butenal |
7.717 |
8.500 |
-0.783 |
GeF4 |
Germanium tetrafluoride |
3.267 |
4.050 |
-0.783 |
C9H20 |
Nonane |
16.601 |
17.370 |
-0.769 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.645 |
4.400 |
-0.754 |
C4H10O |
Methyl propyl ether |
8.106 |
8.860 |
-0.754 |
C3F6 |
hexafluoropropene |
5.086 |
5.838 |
-0.753 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.300 |
8.049 |
-0.750 |
PF5 |
Phosphorus pentafluoride |
2.904 |
3.650 |
-0.746 |
CHONH2 |
formamide |
3.342 |
4.080 |
-0.738 |
CHONH2 |
formamide |
3.342 |
4.080 |
-0.737 |
CH2CHCH2CH3 |
1-Butene |
7.134 |
7.830 |
-0.696 |
C5H12O |
Propane, 1-ethoxy- |
9.996 |
10.680 |
-0.684 |
HCN |
Hydrogen cyanide |
1.918 |
2.593 |
-0.676 |
C3H7ONO |
Propyl nitrite |
7.832 |
8.500 |
-0.668 |
C4H8O2 |
Ethyl acetate |
7.961 |
8.620 |
-0.659 |
HCOOH |
Formic acid |
2.660 |
3.319 |
-0.659 |
NH3 |
Ammonia |
1.445 |
2.103 |
-0.658 |
CH2CCH2 |
allene |
5.037 |
5.690 |
-0.653 |
C10H22 |
Decane |
18.454 |
19.100 |
-0.646 |
H2CO |
Formaldehyde |
2.134 |
2.770 |
-0.635 |
BF3 |
Borane, trifluoro- |
1.789 |
2.420 |
-0.631 |
C3H6O3 |
1,3,5-Trioxane |
6.392 |
7.020 |
-0.628 |
O2 |
Oxygen diatomic |
0.951 |
1.562 |
-0.611 |
CH3OH |
Methyl alcohol |
2.599 |
3.210 |
-0.611 |
C4H5N |
(E)-2-Butenenitrile |
7.591 |
8.201 |
-0.610 |
H2O |
Water |
0.893 |
1.501 |
-0.608 |
HCOOH |
Formic acid |
2.715 |
3.319 |
-0.605 |
C3H7ONO |
Propyl nitrite |
7.910 |
8.500 |
-0.589 |
C4H10O |
1-Butanol |
7.982 |
8.570 |
-0.588 |
Si2H6 |
disilane |
8.832 |
9.410 |
-0.578 |
SiH4 |
Silane |
4.201 |
4.777 |
-0.576 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.312 |
7.880 |
-0.568 |
C4H10O |
2-Butanol, (.+/-.)- |
8.011 |
8.570 |
-0.558 |
CH3CH2CH2CH3 |
Butane |
7.475 |
8.020 |
-0.544 |
F2 |
Fluorine diatomic |
0.626 |
1.160 |
-0.535 |
CH3CN |
Acetonitrile |
3.746 |
4.280 |
-0.534 |
PH3 |
Phosphine |
3.710 |
4.237 |
-0.526 |
C3H7OC3H7 |
di-n-propyl ether |
11.695 |
12.219 |
-0.524 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.077 |
9.591 |
-0.513 |
FCN |
Cyanogen fluoride |
2.059 |
2.550 |
-0.491 |
CH3F |
Methyl fluoride |
2.054 |
2.540 |
-0.486 |
C2H6 |
Ethane |
3.792 |
4.226 |
-0.434 |
C3H7OC3H7 |
di-n-propyl ether |
11.799 |
12.219 |
-0.420 |
N2 |
Nitrogen diatomic |
1.299 |
1.710 |
-0.411 |
CO |
Carbon monoxide |
1.543 |
1.953 |
-0.410 |
HF |
Hydrogen fluoride |
0.416 |
0.800 |
-0.385 |
C2H6 |
Ethane |
3.876 |
4.226 |
-0.350 |
HD |
Deuterium hydride |
0.480 |
0.791 |
-0.311 |
H2 |
Hydrogen diatomic |
0.480 |
0.787 |
-0.308 |
D2 |
Deuterium diatomic |
0.480 |
0.783 |
-0.303 |
CH3CHO |
Acetaldehyde |
4.006 |
4.278 |
-0.272 |
C24H12 |
Coronene |
42.239 |
42.499 |
-0.261 |
B2H6 |
Diborane |
4.859 |
5.115 |
-0.257 |
C3H8 |
Propane |
5.686 |
5.921 |
-0.236 |
H2+ |
Hydrogen cation |
0.360 |
0.469 |
-0.110 |
GeH4 |
Germane |
4.784 |
4.770 |
0.014 |
B3N3H6 |
borazine |
8.575 |
8.000 |
0.575 |
Be |
Beryllium atom |
6.267 |
5.600 |
0.667 |
C10H8 |
Azulene |
17.250 |
15.520 |
1.730 |
CaO |
Calcium monoxide |
6.288 |
2.841 |
3.448 |
MgO |
magnesium oxide |
6.449 |
1.750 |
4.699 |