species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.927 |
|
|
C60 |
Buckminsterfullerene |
52.820 |
79.000 |
-26.180 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.642 |
17.886 |
-11.244 |
As4 |
Arsenic tetramer |
7.503 |
17.293 |
-9.790 |
TiCl4 |
Titanium tetrachloride |
5.337 |
15.001 |
-9.664 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.350 |
15.610 |
-9.260 |
PBr3 |
Phosphorus tribromide |
5.415 |
14.380 |
-8.965 |
P4 |
Phosphorus tetramer |
5.451 |
13.589 |
-8.138 |
GeCl4 |
Germanium Tetrachloride |
4.673 |
12.490 |
-7.817 |
BBr3 |
Boron tribromide |
3.858 |
11.351 |
-7.493 |
CSe2 |
Carbon diselenide |
3.866 |
11.269 |
-7.404 |
C5H11Cl |
Pentane, 1-chloro- |
4.714 |
12.000 |
-7.286 |
SiH3Cl |
chlorosilane |
2.035 |
9.113 |
-7.078 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
2.956 |
10.000 |
-7.044 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.019 |
10.000 |
-6.981 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.999 |
13.729 |
-6.730 |
SiCl4 |
Silane, tetrachloro- |
4.574 |
11.269 |
-6.696 |
AsCl3 |
Arsenous trichloride |
4.682 |
11.370 |
-6.688 |
C6H12 |
hex-1-ene |
4.979 |
11.650 |
-6.671 |
PCl3 |
Phosphorus trichloride |
4.274 |
10.634 |
-6.360 |
C5H12 |
Propane, 2,2-dimethyl- |
3.944 |
10.240 |
-6.295 |
C6H10 |
1-Hexyne |
4.673 |
10.900 |
-6.228 |
Si2H6 |
disilane |
3.263 |
9.410 |
-6.147 |
C5H12O |
Propane, 1-ethoxy- |
4.586 |
10.680 |
-6.093 |
Cl2CS |
Thiophosgene |
3.520 |
9.573 |
-6.053 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
3.835 |
9.879 |
-6.045 |
BCl3 |
Borane, trichloro- |
2.878 |
8.700 |
-5.821 |
C5H10 |
2-Pentene, (E)- |
4.204 |
9.839 |
-5.636 |
ClF3 |
Chlorine trifluoride |
2.101 |
7.483 |
-5.382 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
4.323 |
9.591 |
-5.268 |
C4H10O |
Methyl propyl ether |
3.724 |
8.860 |
-5.136 |
C2H3Br |
vinyl bromide |
2.476 |
7.590 |
-5.114 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.364 |
8.401 |
-5.036 |
ClF3 |
Chlorine trifluoride |
2.470 |
7.483 |
-5.014 |
C6H5F |
Fluorobenzene |
5.242 |
10.200 |
-4.958 |
C4H10O |
2-Butanol, (.+/-.)- |
3.617 |
8.570 |
-4.953 |
Br2 |
Bromine diatomic |
1.559 |
6.431 |
-4.873 |
CH3CH2CH2CH3 |
Butane |
3.184 |
8.020 |
-4.836 |
CH3CH2SH |
ethanethiol |
2.551 |
7.380 |
-4.828 |
CH2CHCH2CH3 |
1-Butene |
3.275 |
7.830 |
-4.555 |
C4H8O2 |
Ethyl acetate |
4.066 |
8.620 |
-4.553 |
C2H4S |
Thiirane |
2.374 |
6.910 |
-4.536 |
C3H7ONO |
Propyl nitrite |
4.018 |
8.500 |
-4.482 |
CH3CHCHCH3 |
2-Butene, (E)- |
3.417 |
7.880 |
-4.463 |
CHOCHCHCH3 |
2-Butenal |
4.045 |
8.500 |
-4.455 |
C4H6O2 |
2,3-Butanedione |
3.790 |
8.201 |
-4.411 |
C4H6O2 |
2,3-Butanedione |
3.806 |
8.201 |
-4.395 |
C4H6O2 |
2,3-Butanedione |
3.806 |
8.201 |
-4.395 |
C3H7ONO |
Propyl nitrite |
4.113 |
8.500 |
-4.387 |
HCCCl |
Chloroacetylene |
1.790 |
6.070 |
-4.279 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.352 |
6.499 |
-4.148 |
C4H5N |
(E)-2-Butenenitrile |
4.061 |
8.201 |
-4.139 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.377 |
6.499 |
-4.122 |
BrCN |
Cyanogen bromide |
1.836 |
5.824 |
-3.988 |
AsH3 |
Arsine |
1.552 |
5.468 |
-3.916 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
4.152 |
8.000 |
-3.849 |
H2Se |
Hydrogen selenide |
1.088 |
4.770 |
-3.683 |
C4H2 |
Diacetylene |
3.169 |
6.811 |
-3.642 |
C2H6O2S |
Dimethyl sulfone |
4.759 |
8.401 |
-3.642 |
C3H8 |
Propane |
2.376 |
5.921 |
-3.546 |
CF3Br |
Bromotrifluoromethane |
2.112 |
5.650 |
-3.538 |
Cl2 |
Chlorine diatomic |
1.166 |
4.610 |
-3.444 |
B3N3H6 |
borazine |
4.582 |
8.000 |
-3.419 |
GeH4 |
Germane |
1.365 |
4.770 |
-3.405 |
OCS |
Carbonyl sulfide |
1.748 |
5.090 |
-3.343 |
SiH4 |
Silane |
1.471 |
4.777 |
-3.306 |
CH2CCH2 |
allene |
2.577 |
5.690 |
-3.113 |
HBr |
hydrogen bromide |
0.528 |
3.616 |
-3.088 |
N2O4 |
Dinitrogen tetroxide |
3.431 |
6.495 |
-3.064 |
B2H6 |
Diborane |
2.057 |
5.115 |
-3.058 |
BeH2 |
beryllium dihydride |
1.405 |
4.340 |
-2.935 |
CH2FCl |
fluorochloromethane |
1.588 |
4.509 |
-2.921 |
PH3 |
Phosphine |
1.361 |
4.237 |
-2.875 |
Be |
Beryllium atom |
2.798 |
5.600 |
-2.802 |
H2S |
Hydrogen sulfide |
0.855 |
3.631 |
-2.775 |
PF3 |
Phosphorus trifluoride |
1.676 |
4.414 |
-2.738 |
C2N2 |
Cyanogen |
2.326 |
5.015 |
-2.689 |
CH2CO |
Ketene |
1.723 |
4.400 |
-2.677 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
1.969 |
4.400 |
-2.431 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.178 |
4.549 |
-2.371 |
SO2 |
Sulfur dioxide |
1.560 |
3.882 |
-2.322 |
C3F6 |
hexafluoropropene |
3.527 |
5.838 |
-2.312 |
GeF4 |
Germanium tetrafluoride |
1.890 |
4.050 |
-2.159 |
HCl |
Hydrogen chloride |
0.422 |
2.515 |
-2.092 |
SeF6 |
Selenium hexafluoride |
3.247 |
5.320 |
-2.073 |
O3 |
Ozone |
1.045 |
3.079 |
-2.034 |
F2SO |
Thionyl Fluoride |
1.915 |
3.927 |
-2.012 |
HCOOH |
Formic acid |
1.407 |
3.319 |
-1.913 |
SO3 |
Sulfur trioxide |
2.404 |
4.297 |
-1.894 |
HCOOH |
Formic acid |
1.451 |
3.319 |
-1.868 |
NO2 |
Nitrogen dioxide |
1.122 |
2.910 |
-1.789 |
N2O |
Nitrous oxide |
1.252 |
2.998 |
-1.746 |
HCN |
Hydrogen cyanide |
0.905 |
2.593 |
-1.688 |
SiF4 |
Silicon tetrafluoride |
1.664 |
3.319 |
-1.655 |
NF3 |
Nitrogen trifluoride |
1.167 |
2.810 |
-1.643 |
CH3F |
Methyl fluoride |
0.954 |
2.540 |
-1.586 |
SF6 |
Sulfur Hexafluoride |
3.017 |
4.490 |
-1.473 |
NH3 |
Ammonia |
0.647 |
2.103 |
-1.455 |
BF3 |
Borane, trifluoro- |
0.970 |
2.420 |
-1.450 |
FCN |
Cyanogen fluoride |
1.104 |
2.550 |
-1.446 |
PF5 |
Phosphorus pentafluoride |
2.217 |
3.650 |
-1.433 |
CO |
Carbon monoxide |
0.699 |
1.953 |
-1.254 |
O2 |
Oxygen diatomic |
0.460 |
1.562 |
-1.102 |
H2O |
Water |
0.418 |
1.501 |
-1.084 |
N2 |
Nitrogen diatomic |
0.639 |
1.710 |
-1.071 |
F2 |
Fluorine diatomic |
0.256 |
1.160 |
-0.904 |
HF |
Hydrogen fluoride |
0.176 |
0.800 |
-0.625 |
MgO |
magnesium oxide |
1.851 |
1.750 |
0.101 |
CaO |
Calcium monoxide |
6.014 |
2.841 |
3.173 |