species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.432 |
|
|
C60 |
Buckminsterfullerene |
71.670 |
79.000 |
-7.330 |
SiH3Cl |
chlorosilane |
4.699 |
9.113 |
-4.415 |
ClF3 |
Chlorine trifluoride |
3.209 |
7.483 |
-4.274 |
ClF3 |
Chlorine trifluoride |
3.651 |
7.483 |
-3.832 |
CSe2 |
Carbon diselenide |
8.351 |
11.269 |
-2.918 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.076 |
15.610 |
-2.534 |
BCl3 |
Borane, trichloro- |
6.184 |
8.700 |
-2.516 |
AsCl3 |
Arsenous trichloride |
8.870 |
11.370 |
-2.500 |
CS2 |
Carbon disulfide |
6.260 |
8.749 |
-2.489 |
As4 |
Arsenic tetramer |
14.980 |
17.293 |
-2.313 |
CCl4 |
Carbon tetrachloride |
7.706 |
10.002 |
-2.297 |
HCCCl |
Chloroacetylene |
3.818 |
6.070 |
-2.252 |
C10H8 |
naphthalene |
15.176 |
17.400 |
-2.224 |
CH2Cl2 |
Methylene chloride |
4.493 |
6.659 |
-2.166 |
CH2Br2 |
dibromomethane |
6.536 |
8.680 |
-2.144 |
CHCl3 |
Chloroform |
6.082 |
8.129 |
-2.048 |
C9H20 |
Nonane |
15.343 |
17.370 |
-2.028 |
C10H22 |
Decane |
17.074 |
19.100 |
-2.026 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.388 |
8.401 |
-2.013 |
C6H5CHO |
benzaldehyde |
10.862 |
12.800 |
-1.938 |
Cl2 |
Chlorine diatomic |
2.700 |
4.610 |
-1.910 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.101 |
8.000 |
-1.899 |
P |
Phosphorus atom |
1.821 |
3.630 |
-1.809 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.968 |
13.729 |
-1.761 |
CH3SCH3 |
Dimethyl sulfide |
5.813 |
7.550 |
-1.737 |
C2H4S |
Thiirane |
5.184 |
6.910 |
-1.726 |
Br2 |
Bromine diatomic |
4.727 |
6.431 |
-1.705 |
C4H5N |
Pyrrole |
6.251 |
7.940 |
-1.688 |
Si2H6 |
disilane |
7.728 |
9.410 |
-1.682 |
H2Se |
Hydrogen selenide |
3.091 |
4.770 |
-1.679 |
C6H12 |
hex-1-ene |
9.982 |
11.650 |
-1.668 |
CH3CH2SH |
ethanethiol |
5.728 |
7.380 |
-1.652 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.873 |
6.499 |
-1.626 |
C6H6 |
Benzene |
8.334 |
9.959 |
-1.626 |
CH3CH2SH |
ethanethiol |
5.777 |
7.380 |
-1.602 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.906 |
6.499 |
-1.594 |
CH3Br |
methyl bromide |
4.017 |
5.610 |
-1.593 |
C2H6O2S |
Dimethyl sulfone |
6.811 |
8.401 |
-1.589 |
BrCN |
Cyanogen bromide |
4.237 |
5.824 |
-1.586 |
CF2Cl2 |
difluorodichloromethane |
4.803 |
6.370 |
-1.567 |
C4H4O |
Furan |
5.680 |
7.230 |
-1.550 |
CHCCH2CH3 |
1-Butyne |
5.866 |
7.410 |
-1.544 |
CH2ClCH2OH |
2-Chloroethanol |
5.346 |
6.880 |
-1.535 |
CH3CH2CH2CN |
Butanenitrile |
6.904 |
8.400 |
-1.496 |
AsH3 |
Arsine |
3.983 |
5.468 |
-1.485 |
N2O4 |
Dinitrogen tetroxide |
5.016 |
6.495 |
-1.479 |
C2H5Br |
Ethyl bromide |
5.808 |
7.280 |
-1.472 |
C5H10O |
3-Pentanone |
8.498 |
9.930 |
-1.432 |
NH2CH2CH2CH3 |
1-Propanamine |
6.271 |
7.700 |
-1.429 |
H2S |
Hydrogen sulfide |
2.228 |
3.631 |
-1.403 |
CH3CCH |
propyne |
4.148 |
5.550 |
-1.402 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.577 |
7.969 |
-1.392 |
C3H4N2 |
1H-Imidazole |
5.702 |
7.090 |
-1.388 |
HBr |
hydrogen bromide |
2.234 |
3.616 |
-1.382 |
C5H8O |
Cyclopentanone |
7.869 |
9.250 |
-1.381 |
OCS |
Carbonyl sulfide |
3.725 |
5.090 |
-1.365 |
CH3Cl |
Methyl chloride |
3.057 |
4.416 |
-1.359 |
C4H10O |
Methyl propyl ether |
7.504 |
8.860 |
-1.356 |
CH2CHCHO |
Acrolein |
5.029 |
6.379 |
-1.351 |
C4H2 |
Diacetylene |
5.504 |
6.811 |
-1.306 |
CH2CHCH2CH3 |
1-Butene |
6.545 |
7.830 |
-1.285 |
CF3Br |
Bromotrifluoromethane |
4.368 |
5.650 |
-1.283 |
CH2CO |
Ketene |
3.123 |
4.400 |
-1.277 |
C2H2 |
Acetylene |
2.218 |
3.487 |
-1.269 |
CF3Cl |
Methane, chlorotrifluoro- |
3.398 |
4.650 |
-1.252 |
SiH4 |
Silane |
3.535 |
4.777 |
-1.242 |
HCl |
Hydrogen chloride |
1.289 |
2.515 |
-1.226 |
CH2CHCHO |
Acrolein |
5.165 |
6.379 |
-1.214 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.843 |
8.049 |
-1.207 |
CH3CH2CH2CH3 |
Butane |
6.829 |
8.020 |
-1.191 |
CH3SH |
Methanethiol |
4.010 |
5.186 |
-1.177 |
CH2CHCH3 |
Propene |
4.836 |
5.990 |
-1.154 |
C2H4 |
Ethylene |
3.042 |
4.188 |
-1.146 |
O3 |
Ozone |
1.955 |
3.079 |
-1.124 |
C3H6 |
Cyclopropane |
4.538 |
5.640 |
-1.102 |
C4H8O2 |
Ethyl acetate |
7.531 |
8.620 |
-1.089 |
N2H4 |
Hydrazine |
2.380 |
3.460 |
-1.080 |
PH3 |
Phosphine |
3.159 |
4.237 |
-1.078 |
CH3CH2CHO |
Propanal |
5.273 |
6.350 |
-1.077 |
C2H5CN |
ethyl cyanide |
5.198 |
6.240 |
-1.042 |
CH2CCH2 |
allene |
4.649 |
5.690 |
-1.041 |
C2N2 |
Cyanogen |
3.997 |
5.015 |
-1.018 |
CH3COCH3 |
Acetone |
5.264 |
6.270 |
-1.006 |
CH3CH2OH |
Ethanol |
4.107 |
5.112 |
-1.006 |
CH3OCH3 |
Dimethyl ether |
4.156 |
5.160 |
-1.004 |
HCOOC2H5 |
Ethyl formate |
5.877 |
6.880 |
-1.003 |
CH3NO2 |
Methane, nitro- |
3.838 |
4.800 |
-0.962 |
C3H7OH |
1-Propanol |
5.712 |
6.670 |
-0.958 |
SO2 |
Sulfur dioxide |
2.962 |
3.882 |
-0.921 |
C2H4O |
Ethylene oxide |
3.522 |
4.431 |
-0.908 |
NO2 |
Nitrogen dioxide |
2.004 |
2.910 |
-0.906 |
SeF6 |
Selenium hexafluoride |
4.418 |
5.320 |
-0.902 |
CF3CHF2 |
pentafluoroethane |
3.722 |
4.623 |
-0.901 |
C3H6O3 |
1,3,5-Trioxane |
6.134 |
7.020 |
-0.886 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
B2H6 |
Diborane |
4.310 |
5.115 |
-0.806 |
HCN |
Hydrogen cyanide |
1.795 |
2.593 |
-0.798 |
NH3 |
Ammonia |
1.312 |
2.103 |
-0.790 |
CH3NH2 |
methyl amine |
2.970 |
3.754 |
-0.783 |
SO3 |
Sulfur trioxide |
3.522 |
4.297 |
-0.776 |
HCOOH |
Formic acid |
2.547 |
3.319 |
-0.772 |
CH3OH |
Methyl alcohol |
2.453 |
3.210 |
-0.757 |
C3H8 |
Propane |
5.176 |
5.921 |
-0.746 |
H2CO |
Formaldehyde |
2.034 |
2.770 |
-0.736 |
CH3CN |
Acetonitrile |
3.545 |
4.280 |
-0.734 |
NF3 |
Nitrogen trifluoride |
2.094 |
2.810 |
-0.715 |
HCOOH |
Formic acid |
2.607 |
3.319 |
-0.712 |
CHF3 |
Methane, trifluoro- |
2.096 |
2.801 |
-0.704 |
SF6 |
Sulfur Hexafluoride |
3.786 |
4.490 |
-0.704 |
CH2F2 |
Methane, difluoro- |
2.060 |
2.761 |
-0.700 |
C2H6 |
Ethane |
3.541 |
4.226 |
-0.685 |
H2O |
Water |
0.818 |
1.501 |
-0.683 |
BF3 |
Borane, trifluoro- |
1.795 |
2.420 |
-0.625 |
CO2 |
Carbon dioxide |
1.908 |
2.507 |
-0.599 |
C3F6 |
hexafluoropropene |
5.247 |
5.838 |
-0.592 |
CH3CHO |
Acetaldehyde |
3.697 |
4.278 |
-0.581 |
GeF4 |
Germanium tetrafluoride |
3.482 |
4.050 |
-0.568 |
NO |
Nitric oxide |
1.142 |
1.698 |
-0.556 |
CH3F |
Methyl fluoride |
2.001 |
2.540 |
-0.539 |
CH4 |
Methane |
1.914 |
2.448 |
-0.534 |
O2 |
Oxygen diatomic |
1.034 |
1.562 |
-0.528 |
CO |
Carbon monoxide |
1.442 |
1.953 |
-0.511 |
PF5 |
Phosphorus pentafluoride |
3.190 |
3.650 |
-0.459 |
GeH4 |
Germane |
4.320 |
4.770 |
-0.450 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
H2 |
Hydrogen diatomic |
0.379 |
0.787 |
-0.409 |
F2 |
Fluorine diatomic |
0.778 |
1.160 |
-0.383 |
HF |
Hydrogen fluoride |
0.440 |
0.800 |
-0.360 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.155 |
N2 |
Nitrogen diatomic |
1.733 |
1.710 |
0.023 |
C10H8 |
Azulene |
16.489 |
15.520 |
0.969 |
K |
Potassium atom |
48.210 |
43.400 |
4.810 |
CaO |
Calcium monoxide |
11.741 |
2.841 |
8.900 |