species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.437 |
|
|
C60 |
Buckminsterfullerene |
73.161 |
79.000 |
-5.838 |
ClF3 |
Chlorine trifluoride |
2.946 |
7.483 |
-4.537 |
SiH3Cl |
chlorosilane |
4.866 |
9.113 |
-4.248 |
ClF3 |
Chlorine trifluoride |
3.538 |
7.483 |
-3.945 |
PBr3 |
Phosphorus tribromide |
10.906 |
14.380 |
-3.474 |
C16H10 |
Pyrene |
26.390 |
29.720 |
-3.330 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.150 |
17.886 |
-2.736 |
AsCl3 |
Arsenous trichloride |
8.768 |
11.370 |
-2.602 |
CH2Br2 |
dibromomethane |
6.083 |
8.680 |
-2.597 |
CS2 |
Carbon disulfide |
6.229 |
8.749 |
-2.520 |
CSe2 |
Carbon diselenide |
8.772 |
11.269 |
-2.497 |
CCl4 |
Carbon tetrachloride |
7.557 |
10.002 |
-2.445 |
GeCl4 |
Germanium Tetrachloride |
10.060 |
12.490 |
-2.431 |
Cl2CS |
Thiophosgene |
7.158 |
9.573 |
-2.415 |
CCl3CHO |
trichloroacetaldehyde |
8.091 |
10.500 |
-2.410 |
BCl3 |
Borane, trichloro- |
6.325 |
8.700 |
-2.375 |
CH2CHCHCH2 |
1,3-Butadiene |
6.555 |
8.881 |
-2.326 |
BBr3 |
Boron tribromide |
9.033 |
11.351 |
-2.318 |
CH2Cl2 |
Methylene chloride |
4.428 |
6.659 |
-2.231 |
Br2 |
Bromine diatomic |
4.236 |
6.431 |
-2.195 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.232 |
8.401 |
-2.169 |
CHCl3 |
Chloroform |
5.969 |
8.129 |
-2.160 |
HCCCl |
Chloroacetylene |
3.929 |
6.070 |
-2.140 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.480 |
15.610 |
-2.130 |
Cl2 |
Chlorine diatomic |
2.593 |
4.610 |
-2.017 |
CH3CHBrCH3 |
i-propyl bromide |
7.591 |
9.600 |
-2.009 |
C10H8 |
naphthalene |
15.457 |
17.400 |
-1.943 |
P |
Phosphorus atom |
1.716 |
3.630 |
-1.914 |
C6H5CHO |
benzaldehyde |
10.934 |
12.800 |
-1.867 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.148 |
8.000 |
-1.852 |
CF2Cl2 |
difluorodichloromethane |
4.525 |
6.370 |
-1.845 |
N2O4 |
Dinitrogen tetroxide |
4.665 |
6.495 |
-1.830 |
BrCN |
Cyanogen bromide |
4.002 |
5.824 |
-1.821 |
CH3Br |
methyl bromide |
3.798 |
5.610 |
-1.812 |
C9H20 |
Nonane |
15.614 |
17.370 |
-1.757 |
C10H22 |
Decane |
17.356 |
19.100 |
-1.744 |
BeH2 |
beryllium dihydride |
2.606 |
4.340 |
-1.734 |
CF3Br |
Bromotrifluoromethane |
3.922 |
5.650 |
-1.728 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.819 |
6.499 |
-1.680 |
C6H15N |
triethylamine |
11.700 |
13.380 |
-1.679 |
HBr |
hydrogen bromide |
1.945 |
3.616 |
-1.670 |
CH3SCH3 |
Dimethyl sulfide |
5.890 |
7.550 |
-1.660 |
C2H6O2S |
Dimethyl sulfone |
6.744 |
8.401 |
-1.656 |
C2H4S |
Thiirane |
5.256 |
6.910 |
-1.654 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.853 |
6.499 |
-1.646 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.102 |
13.729 |
-1.627 |
C24H12 |
Coronene |
40.889 |
42.499 |
-1.611 |
H2Se |
Hydrogen selenide |
3.201 |
4.770 |
-1.569 |
CH3CH2CH2Br |
n-propyl bromide |
7.506 |
9.070 |
-1.564 |
C2H5Br |
Ethyl bromide |
5.719 |
7.280 |
-1.562 |
CH2ClCH2OH |
2-Chloroethanol |
5.341 |
6.880 |
-1.539 |
CF3Cl |
Methane, chlorotrifluoro- |
3.128 |
4.650 |
-1.522 |
CH3CH2SH |
ethanethiol |
5.878 |
7.380 |
-1.502 |
OCS |
Carbonyl sulfide |
3.614 |
5.090 |
-1.476 |
C4H5N |
Pyrrole |
6.502 |
7.940 |
-1.437 |
As4 |
Arsenic tetramer |
15.861 |
17.293 |
-1.432 |
CH3CH2CH2CN |
Butanenitrile |
6.982 |
8.400 |
-1.418 |
C6H12 |
hex-1-ene |
10.241 |
11.650 |
-1.409 |
CH3CH2SH |
ethanethiol |
5.978 |
7.380 |
-1.402 |
H2S |
Hydrogen sulfide |
2.231 |
3.631 |
-1.400 |
C4H4O |
Furan |
5.851 |
7.230 |
-1.379 |
CH3Cl |
Methyl chloride |
3.039 |
4.416 |
-1.377 |
CHCCH2CH3 |
1-Butyne |
6.052 |
7.410 |
-1.358 |
C5H10O |
3-Pentanone |
8.584 |
9.930 |
-1.346 |
C6H6 |
Benzene |
8.616 |
9.959 |
-1.343 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.661 |
7.969 |
-1.308 |
C4H10O |
Methyl propyl ether |
7.568 |
8.860 |
-1.292 |
NH2CH2CH2CH3 |
1-Propanamine |
6.410 |
7.700 |
-1.290 |
Si2H6 |
disilane |
8.121 |
9.410 |
-1.289 |
CH2CHCHO |
Acrolein |
5.101 |
6.379 |
-1.279 |
C5H8O |
Cyclopentanone |
7.978 |
9.250 |
-1.271 |
CH3CCH |
propyne |
4.282 |
5.550 |
-1.268 |
C3H7OC3H7 |
di-n-propyl ether |
10.953 |
12.219 |
-1.266 |
CH3CH2COOH |
Propanoic Acid |
5.709 |
6.960 |
-1.251 |
C3H4N2 |
1H-Imidazole |
5.843 |
7.090 |
-1.247 |
HCl |
Hydrogen chloride |
1.269 |
2.515 |
-1.246 |
CH2CHCH2CH2CH3 |
1-pentene |
8.419 |
9.650 |
-1.231 |
O3 |
Ozone |
1.862 |
3.079 |
-1.217 |
CF3CHF2 |
pentafluoroethane |
3.419 |
4.623 |
-1.205 |
SF6 |
Sulfur Hexafluoride |
3.290 |
4.490 |
-1.200 |
C3H7OC3H7 |
di-n-propyl ether |
11.050 |
12.219 |
-1.169 |
CH2CO |
Ketene |
3.236 |
4.400 |
-1.164 |
C3H7ONO |
Propyl nitrite |
7.347 |
8.500 |
-1.153 |
AsH3 |
Arsine |
4.335 |
5.468 |
-1.133 |
SeF6 |
Selenium hexafluoride |
4.188 |
5.320 |
-1.132 |
CH3SH |
Methanethiol |
4.056 |
5.186 |
-1.131 |
C4H8O2 |
Ethyl acetate |
7.494 |
8.620 |
-1.126 |
CH2CHCHO |
Acrolein |
5.259 |
6.379 |
-1.120 |
N2H4 |
Hydrazine |
2.349 |
3.460 |
-1.111 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.948 |
8.049 |
-1.102 |
C4H10O |
1-Butanol |
7.475 |
8.570 |
-1.095 |
C4H2 |
Diacetylene |
5.732 |
6.811 |
-1.078 |
C2H2 |
Acetylene |
2.412 |
3.487 |
-1.075 |
HCOOC2H5 |
Ethyl formate |
5.814 |
6.880 |
-1.066 |
CH2CHCH2CH3 |
1-Butene |
6.780 |
7.830 |
-1.050 |
SO2 |
Sulfur dioxide |
2.839 |
3.882 |
-1.043 |
C3H6O3 |
1,3,5-Trioxane |
5.979 |
7.020 |
-1.041 |
CH3NO2 |
Methane, nitro- |
3.767 |
4.800 |
-1.032 |
C2N2 |
Cyanogen |
3.989 |
5.015 |
-1.026 |
CH3OCH3 |
Dimethyl ether |
4.135 |
5.160 |
-1.025 |
CH3CH2CHO |
Propanal |
5.330 |
6.350 |
-1.019 |
NF3 |
Nitrogen trifluoride |
1.808 |
2.810 |
-1.001 |
SO3 |
Sulfur trioxide |
3.306 |
4.297 |
-0.991 |
CHONH2 |
formamide |
3.089 |
4.080 |
-0.991 |
CHONH2 |
formamide |
3.089 |
4.080 |
-0.991 |
CH3CH2CH2CH3 |
Butane |
7.032 |
8.020 |
-0.987 |
SiH4 |
Silane |
3.793 |
4.777 |
-0.984 |
CH3CH2OH |
Ethanol |
4.128 |
5.112 |
-0.984 |
C2H5CN |
ethyl cyanide |
5.259 |
6.240 |
-0.981 |
GeF4 |
Germanium tetrafluoride |
3.075 |
4.050 |
-0.975 |
F2SO |
Thionyl Fluoride |
2.953 |
3.927 |
-0.974 |
C2H4 |
Ethylene |
3.219 |
4.188 |
-0.969 |
NO2 |
Nitrogen dioxide |
1.943 |
2.910 |
-0.968 |
CH2CHCH3 |
Propene |
5.026 |
5.990 |
-0.963 |
C3F6 |
hexafluoropropene |
4.898 |
5.838 |
-0.940 |
C3H6 |
Cyclopropane |
4.709 |
5.640 |
-0.931 |
C2H4O |
Ethylene oxide |
3.511 |
4.431 |
-0.920 |
CH3COCH3 |
Acetone |
5.354 |
6.270 |
-0.916 |
CHF3 |
Methane, trifluoro- |
1.902 |
2.801 |
-0.899 |
PF5 |
Phosphorus pentafluoride |
2.751 |
3.650 |
-0.899 |
C3H7OH |
1-Propanol |
5.779 |
6.670 |
-0.891 |
N2O |
Nitrous oxide |
2.119 |
2.998 |
-0.879 |
CH2F2 |
Methane, difluoro- |
1.896 |
2.761 |
-0.865 |
HCOOH |
Formic acid |
2.478 |
3.319 |
-0.841 |
PH3 |
Phosphine |
3.426 |
4.237 |
-0.811 |
CH2CCH2 |
allene |
4.884 |
5.690 |
-0.806 |
CH3OH |
Methyl alcohol |
2.406 |
3.210 |
-0.804 |
HCOOH |
Formic acid |
2.520 |
3.319 |
-0.800 |
NH3 |
Ammonia |
1.317 |
2.103 |
-0.785 |
CH3NH2 |
methyl amine |
2.975 |
3.754 |
-0.778 |
H2CO |
Formaldehyde |
1.999 |
2.770 |
-0.770 |
HCN |
Hydrogen cyanide |
1.870 |
2.593 |
-0.723 |
BF3 |
Borane, trifluoro- |
1.699 |
2.420 |
-0.721 |
H2O |
Water |
0.784 |
1.501 |
-0.717 |
CH3CN |
Acetonitrile |
3.581 |
4.280 |
-0.699 |
O2 |
Oxygen diatomic |
0.889 |
1.562 |
-0.673 |
CO2 |
Carbon dioxide |
1.855 |
2.507 |
-0.653 |
C2H6 |
Ethane |
3.581 |
4.226 |
-0.645 |
CH3F |
Methyl fluoride |
1.913 |
2.540 |
-0.627 |
O2 |
Oxygen diatomic |
0.971 |
1.562 |
-0.591 |
NO |
Nitric oxide |
1.107 |
1.698 |
-0.591 |
C2H6 |
Ethane |
3.651 |
4.226 |
-0.575 |
C3H8 |
Propane |
5.347 |
5.921 |
-0.574 |
CH3CHO |
Acetaldehyde |
3.744 |
4.278 |
-0.534 |
B2H6 |
Diborane |
4.604 |
5.115 |
-0.511 |
F2 |
Fluorine diatomic |
0.651 |
1.160 |
-0.510 |
CH4 |
Methane |
1.960 |
2.448 |
-0.488 |
CO |
Carbon monoxide |
1.507 |
1.953 |
-0.446 |
HF |
Hydrogen fluoride |
0.362 |
0.800 |
-0.439 |
N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
CO |
Carbon monoxide |
1.630 |
1.953 |
-0.323 |
GeH4 |
Germane |
4.488 |
4.770 |
-0.282 |
N2 |
Nitrogen diatomic |
1.952 |
1.710 |
0.242 |
C10H8 |
Azulene |
16.933 |
15.520 |
1.413 |
CaO |
Calcium monoxide |
6.380 |
2.841 |
3.539 |
K |
Potassium atom |
48.007 |
43.400 |
4.607 |