species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.362 |
|
|
C60 |
Buckminsterfullerene |
69.823 |
79.000 |
-9.177 |
ClF3 |
Chlorine trifluoride |
3.033 |
7.483 |
-4.451 |
SiH3Cl |
chlorosilane |
4.717 |
9.113 |
-4.396 |
ClF3 |
Chlorine trifluoride |
3.486 |
7.483 |
-3.997 |
C16H10 |
Pyrene |
25.811 |
29.720 |
-3.909 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.428 |
10.000 |
-3.571 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.483 |
10.000 |
-3.517 |
PBr3 |
Phosphorus tribromide |
11.151 |
14.380 |
-3.229 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.763 |
17.886 |
-3.123 |
CSe2 |
Carbon diselenide |
8.186 |
11.269 |
-3.083 |
PCl3 |
Phosphorus trichloride |
7.813 |
10.634 |
-2.821 |
As4 |
Arsenic tetramer |
14.532 |
17.293 |
-2.761 |
AsCl3 |
Arsenous trichloride |
8.654 |
11.370 |
-2.716 |
GeCl4 |
Germanium Tetrachloride |
9.819 |
12.490 |
-2.671 |
CH2CHCHCH2 |
1,3-Butadiene |
6.267 |
8.881 |
-2.614 |
SiCl4 |
Silane, tetrachloro- |
8.674 |
11.269 |
-2.595 |
BCl3 |
Borane, trichloro- |
6.128 |
8.700 |
-2.572 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.063 |
15.610 |
-2.547 |
Cl2CS |
Thiophosgene |
7.121 |
9.573 |
-2.452 |
CH2Br2 |
dibromomethane |
6.381 |
8.680 |
-2.299 |
HCCCl |
Chloroacetylene |
3.802 |
6.070 |
-2.268 |
BBr3 |
Boron tribromide |
9.124 |
11.351 |
-2.226 |
C2H3Br |
vinyl bromide |
5.436 |
7.590 |
-2.154 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.264 |
8.401 |
-2.137 |
C5H11Cl |
Pentane, 1-chloro- |
9.887 |
12.000 |
-2.113 |
C24H12 |
Coronene |
40.412 |
42.499 |
-2.087 |
C10H22 |
Decane |
17.014 |
19.100 |
-2.085 |
C9H20 |
Nonane |
15.297 |
17.370 |
-2.074 |
C6H15N |
triethylamine |
11.412 |
13.380 |
-1.968 |
Cl2 |
Chlorine diatomic |
2.642 |
4.610 |
-1.968 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.050 |
8.000 |
-1.950 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.798 |
13.729 |
-1.931 |
BeH2 |
beryllium dihydride |
2.472 |
4.340 |
-1.869 |
C6H5F |
Fluorobenzene |
8.343 |
10.200 |
-1.857 |
C5H12 |
Propane, 2,2-dimethyl- |
8.398 |
10.240 |
-1.842 |
N2O4 |
Dinitrogen tetroxide |
4.674 |
6.495 |
-1.821 |
Br2 |
Bromine diatomic |
4.615 |
6.431 |
-1.816 |
C2H4S |
Thiirane |
5.136 |
6.910 |
-1.774 |
CH3SCH3 |
Dimethyl sulfide |
5.781 |
7.550 |
-1.769 |
C4H5N |
Pyrrole |
6.192 |
7.940 |
-1.748 |
P4 |
Phosphorus tetramer |
11.840 |
13.589 |
-1.748 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.152 |
9.879 |
-1.727 |
C2H6O2S |
Dimethyl sulfone |
6.677 |
8.401 |
-1.724 |
H2Se |
Hydrogen selenide |
3.078 |
4.770 |
-1.692 |
C6H12 |
hex-1-ene |
9.960 |
11.650 |
-1.690 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.824 |
6.499 |
-1.675 |
CH3CH2SH |
ethanethiol |
5.710 |
7.380 |
-1.669 |
BrCN |
Cyanogen bromide |
4.166 |
5.824 |
-1.657 |
CH3Br |
methyl bromide |
3.961 |
5.610 |
-1.649 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.874 |
6.499 |
-1.625 |
Si2H6 |
disilane |
7.787 |
9.410 |
-1.623 |
CH3CH2SH |
ethanethiol |
5.760 |
7.380 |
-1.620 |
C6H10 |
1-Hexyne |
9.299 |
10.900 |
-1.602 |
CH2ClCH2OH |
2-Chloroethanol |
5.303 |
6.880 |
-1.577 |
CHCCH2CH3 |
1-Butyne |
5.858 |
7.410 |
-1.552 |
C2H5Br |
Ethyl bromide |
5.744 |
7.280 |
-1.536 |
CH3CH2CH2CN |
Butanenitrile |
6.879 |
8.400 |
-1.521 |
AsH3 |
Arsine |
3.973 |
5.468 |
-1.495 |
C5H10 |
2-Pentene, (E)- |
8.351 |
9.839 |
-1.488 |
C5H12O |
Propane, 1-ethoxy- |
9.214 |
10.680 |
-1.465 |
C3H4N2 |
1H-Imidazole |
5.640 |
7.090 |
-1.450 |
NH2CH2CH2CH3 |
1-Propanamine |
6.258 |
7.700 |
-1.442 |
C3H7OC3H7 |
di-n-propyl ether |
10.788 |
12.219 |
-1.432 |
C5H8O |
Cyclopentanone |
7.821 |
9.250 |
-1.429 |
CF3Br |
Bromotrifluoromethane |
4.236 |
5.650 |
-1.415 |
OCS |
Carbonyl sulfide |
3.687 |
5.090 |
-1.403 |
HBr |
hydrogen bromide |
2.219 |
3.616 |
-1.397 |
H2S |
Hydrogen sulfide |
2.237 |
3.631 |
-1.394 |
CH3CCH |
propyne |
4.157 |
5.550 |
-1.393 |
CH3Cl |
Methyl chloride |
3.036 |
4.416 |
-1.380 |
C4H10O |
Methyl propyl ether |
7.492 |
8.860 |
-1.368 |
PF3 |
Phosphorus trifluoride |
3.064 |
4.414 |
-1.351 |
C4H2 |
Diacetylene |
5.465 |
6.811 |
-1.346 |
C3H7OC3H7 |
di-n-propyl ether |
10.881 |
12.219 |
-1.338 |
C4H6O2 |
2,3-Butanedione |
6.879 |
8.201 |
-1.322 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.688 |
8.000 |
-1.313 |
C4H6O2 |
2,3-Butanedione |
6.897 |
8.201 |
-1.303 |
CH2CO |
Ketene |
3.099 |
4.400 |
-1.301 |
CH2CHCH2CH3 |
1-Butene |
6.538 |
7.830 |
-1.292 |
CH2FCl |
fluorochloromethane |
3.217 |
4.509 |
-1.292 |
CH3CH2COOH |
Propanoic Acid |
5.677 |
6.960 |
-1.284 |
CHOCHCHCH3 |
2-Butenal |
7.237 |
8.500 |
-1.263 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.814 |
8.049 |
-1.236 |
C4H10O |
2-Butanol, (.+/-.)- |
7.343 |
8.570 |
-1.227 |
HCl |
Hydrogen chloride |
1.293 |
2.515 |
-1.222 |
CH3SH |
Methanethiol |
3.994 |
5.186 |
-1.192 |
C4H10O |
1-Butanol |
7.379 |
8.570 |
-1.191 |
CH3CCCH3 |
2-Butyne |
6.291 |
7.480 |
-1.190 |
SiH4 |
Silane |
3.592 |
4.777 |
-1.185 |
CH3CH2CH2CH3 |
Butane |
6.839 |
8.020 |
-1.181 |
O3 |
Ozone |
1.900 |
3.079 |
-1.179 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.426 |
9.591 |
-1.165 |
C4H8O2 |
Ethyl acetate |
7.461 |
8.620 |
-1.159 |
SeF6 |
Selenium hexafluoride |
4.189 |
5.320 |
-1.131 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.754 |
7.880 |
-1.127 |
C3H7ONO |
Propyl nitrite |
7.387 |
8.500 |
-1.113 |
C2N2 |
Cyanogen |
3.943 |
5.015 |
-1.072 |
PH3 |
Phosphine |
3.172 |
4.237 |
-1.065 |
CH2CCH2 |
allene |
4.635 |
5.690 |
-1.055 |
C3H7ONO |
Propyl nitrite |
7.461 |
8.500 |
-1.039 |
C4H5N |
(E)-2-Butenenitrile |
7.167 |
8.201 |
-1.034 |
CF3CHF2 |
pentafluoroethane |
3.620 |
4.623 |
-1.003 |
CHONH2 |
formamide |
3.106 |
4.080 |
-0.974 |
CHONH2 |
formamide |
3.106 |
4.080 |
-0.974 |
SO2 |
Sulfur dioxide |
2.909 |
3.882 |
-0.973 |
NO2 |
Nitrogen dioxide |
1.963 |
2.910 |
-0.948 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.603 |
4.549 |
-0.946 |
C3H6O3 |
1,3,5-Trioxane |
6.076 |
7.020 |
-0.943 |
SF6 |
Sulfur Hexafluoride |
3.580 |
4.490 |
-0.910 |
SO3 |
Sulfur trioxide |
3.426 |
4.297 |
-0.871 |
N2O |
Nitrous oxide |
2.144 |
2.998 |
-0.854 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.549 |
4.400 |
-0.851 |
F2SO |
Thionyl Fluoride |
3.091 |
3.927 |
-0.836 |
NF3 |
Nitrogen trifluoride |
1.993 |
2.810 |
-0.817 |
NH3 |
Ammonia |
1.290 |
2.103 |
-0.812 |
HCN |
Hydrogen cyanide |
1.781 |
2.593 |
-0.812 |
HCOOH |
Formic acid |
2.529 |
3.319 |
-0.791 |
B2H6 |
Diborane |
4.328 |
5.115 |
-0.788 |
C3F6 |
hexafluoropropene |
5.080 |
5.838 |
-0.759 |
C2H6 |
Ethane |
3.469 |
4.226 |
-0.757 |
CH3OH |
Methyl alcohol |
2.454 |
3.210 |
-0.756 |
CH3CN |
Acetonitrile |
3.538 |
4.280 |
-0.741 |
HCOOH |
Formic acid |
2.587 |
3.319 |
-0.733 |
H2CO |
Formaldehyde |
2.039 |
2.770 |
-0.730 |
C3H8 |
Propane |
5.191 |
5.921 |
-0.730 |
H2O |
Water |
0.805 |
1.501 |
-0.696 |
GeF4 |
Germanium tetrafluoride |
3.357 |
4.050 |
-0.693 |
SiF4 |
Silicon tetrafluoride |
2.632 |
3.319 |
-0.688 |
C2H6 |
Ethane |
3.554 |
4.226 |
-0.672 |
BF3 |
Borane, trifluoro- |
1.751 |
2.420 |
-0.669 |
PF5 |
Phosphorus pentafluoride |
3.063 |
3.650 |
-0.587 |
CH3CHO |
Acetaldehyde |
3.697 |
4.278 |
-0.581 |
FCN |
Cyanogen fluoride |
1.993 |
2.550 |
-0.557 |
O2 |
Oxygen diatomic |
1.011 |
1.562 |
-0.551 |
CH3F |
Methyl fluoride |
2.006 |
2.540 |
-0.534 |
CO |
Carbon monoxide |
1.437 |
1.953 |
-0.517 |
N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
F2 |
Fluorine diatomic |
0.748 |
1.160 |
-0.412 |
GeH4 |
Germane |
4.358 |
4.770 |
-0.412 |
HD |
Deuterium hydride |
0.396 |
0.791 |
-0.395 |
H2 |
Hydrogen diatomic |
0.396 |
0.787 |
-0.391 |
D2 |
Deuterium diatomic |
0.396 |
0.783 |
-0.387 |
HF |
Hydrogen fluoride |
0.432 |
0.800 |
-0.368 |
Be |
Beryllium atom |
5.335 |
5.600 |
-0.265 |
B3N3H6 |
borazine |
7.823 |
8.000 |
-0.177 |
H2+ |
Hydrogen cation |
0.341 |
0.469 |
-0.129 |
C10H8 |
Azulene |
16.247 |
15.520 |
0.727 |
MgO |
magnesium oxide |
6.416 |
1.750 |
4.666 |
CaO |
Calcium monoxide |
10.501 |
2.841 |
7.660 |