species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.919 |
|
|
ClF3 |
Chlorine trifluoride |
4.292 |
7.483 |
-3.191 |
SiH3Cl |
chlorosilane |
6.319 |
9.113 |
-2.795 |
ClF3 |
Chlorine trifluoride |
4.880 |
7.483 |
-2.603 |
BeH2 |
beryllium dihydride |
3.060 |
4.340 |
-1.281 |
CS2 |
Carbon disulfide |
8.069 |
8.749 |
-0.680 |
CSe2 |
Carbon diselenide |
10.599 |
11.269 |
-0.670 |
HCCCl |
Chloroacetylene |
5.484 |
6.070 |
-0.585 |
BCl3 |
Borane, trichloro- |
8.184 |
8.700 |
-0.516 |
O3 |
Ozone |
2.691 |
3.079 |
-0.388 |
BrCN |
Cyanogen bromide |
5.467 |
5.824 |
-0.356 |
CH2Cl2 |
Methylene chloride |
6.334 |
6.659 |
-0.325 |
H2Se |
Hydrogen selenide |
4.490 |
4.770 |
-0.280 |
C2H4S |
Thiirane |
6.630 |
6.910 |
-0.280 |
HBr |
hydrogen bromide |
3.345 |
3.616 |
-0.271 |
CH3Br |
methyl bromide |
5.341 |
5.610 |
-0.269 |
Cl2 |
Chlorine diatomic |
4.372 |
4.610 |
-0.238 |
AsH3 |
Arsine |
5.236 |
5.468 |
-0.232 |
AsCl3 |
Arsenous trichloride |
11.162 |
11.370 |
-0.209 |
CH2Br2 |
dibromomethane |
8.476 |
8.680 |
-0.204 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.309 |
6.499 |
-0.191 |
NO2 |
Nitrogen dioxide |
2.724 |
2.910 |
-0.186 |
CH3CH2CH2CN |
Butanenitrile |
8.224 |
8.400 |
-0.176 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.326 |
6.499 |
-0.173 |
N2O4 |
Dinitrogen tetroxide |
6.339 |
6.495 |
-0.156 |
C3H6 |
Cyclopropane |
5.494 |
5.640 |
-0.146 |
N2O |
Nitrous oxide |
2.860 |
2.998 |
-0.138 |
CH3SCH3 |
Dimethyl sulfide |
7.416 |
7.550 |
-0.134 |
CH2CO |
Ketene |
4.281 |
4.400 |
-0.119 |
C2H4O |
Ethylene oxide |
4.312 |
4.431 |
-0.119 |
H2CO |
Formaldehyde |
2.653 |
2.770 |
-0.117 |
OCS |
Carbonyl sulfide |
4.987 |
5.090 |
-0.103 |
Si2H6 |
disilane |
9.314 |
9.410 |
-0.096 |
CH2F2 |
Methane, difluoro- |
2.668 |
2.761 |
-0.093 |
CH3Cl |
Methyl chloride |
4.324 |
4.416 |
-0.092 |
H2S |
Hydrogen sulfide |
3.548 |
3.631 |
-0.082 |
HCl |
Hydrogen chloride |
2.435 |
2.515 |
-0.080 |
H2O |
Water |
1.423 |
1.501 |
-0.079 |
B2H6 |
Diborane |
5.039 |
5.115 |
-0.076 |
Br2 |
Bromine diatomic |
6.357 |
6.431 |
-0.074 |
Ne |
Neon atom |
0.309 |
0.381 |
-0.072 |
HCN |
Hydrogen cyanide |
2.525 |
2.593 |
-0.068 |
O2 |
Oxygen diatomic |
1.496 |
1.562 |
-0.066 |
As4 |
Arsenic tetramer |
17.235 |
17.293 |
-0.058 |
SiH4 |
Silane |
4.723 |
4.777 |
-0.054 |
C5H8O |
Cyclopentanone |
9.196 |
9.250 |
-0.054 |
CH3CCH |
propyne |
5.505 |
5.550 |
-0.045 |
C2H4 |
Ethylene |
4.148 |
4.188 |
-0.039 |
NO |
Nitric oxide |
1.663 |
1.698 |
-0.036 |
NH2CH2CH2CH3 |
1-Propanamine |
7.664 |
7.700 |
-0.035 |
H2+ |
Hydrogen cation |
0.436 |
0.469 |
-0.033 |
C2H2 |
Acetylene |
3.456 |
3.487 |
-0.031 |
CH3CH2OH |
Ethanol |
5.085 |
5.112 |
-0.027 |
HF |
Hydrogen fluoride |
0.775 |
0.800 |
-0.025 |
CH2CHCHO |
Acrolein |
6.355 |
6.379 |
-0.024 |
CO |
Carbon monoxide |
1.933 |
1.953 |
-0.020 |
CH3OCH3 |
Dimethyl ether |
5.140 |
5.160 |
-0.020 |
F2 |
Fluorine diatomic |
1.143 |
1.160 |
-0.018 |
NF3 |
Nitrogen trifluoride |
2.798 |
2.810 |
-0.012 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.390 |
8.401 |
-0.011 |
CHF3 |
Methane, trifluoro- |
2.797 |
2.801 |
-0.004 |
C2N2 |
Cyanogen |
5.013 |
5.015 |
-0.002 |
CH3CH2SH |
ethanethiol |
7.380 |
7.380 |
0.001 |
H2 |
Hydrogen diatomic |
0.794 |
0.787 |
0.006 |
CH3OH |
Methyl alcohol |
3.216 |
3.210 |
0.006 |
CO2 |
Carbon dioxide |
2.521 |
2.507 |
0.014 |
CH3F |
Methyl fluoride |
2.556 |
2.540 |
0.016 |
CH3CH2CHO |
Propanal |
6.368 |
6.350 |
0.019 |
SO2 |
Sulfur dioxide |
3.906 |
3.882 |
0.024 |
C2H6O2S |
Dimethyl sulfone |
8.426 |
8.401 |
0.026 |
NH3 |
Ammonia |
2.132 |
2.103 |
0.029 |
CHCCH2CH3 |
1-Butyne |
7.446 |
7.410 |
0.036 |
CH3CH2CH2CH3 |
Butane |
8.057 |
8.020 |
0.037 |
CF3Cl |
Methane, chlorotrifluoro- |
4.690 |
4.650 |
0.040 |
N2H4 |
Hydrazine |
3.504 |
3.460 |
0.043 |
CH3CH2SH |
ethanethiol |
7.423 |
7.380 |
0.044 |
C4H10O |
Methyl propyl ether |
8.904 |
8.860 |
0.044 |
N2 |
Nitrogen diatomic |
1.755 |
1.710 |
0.045 |
CH3NO2 |
Methane, nitro- |
4.848 |
4.800 |
0.048 |
C5H10O |
3-Pentanone |
9.979 |
9.930 |
0.049 |
HCOOH |
Formic acid |
3.375 |
3.319 |
0.055 |
CF3Br |
Bromotrifluoromethane |
5.709 |
5.650 |
0.058 |
C4H4O |
Furan |
7.295 |
7.230 |
0.065 |
C2H5CN |
ethyl cyanide |
6.309 |
6.240 |
0.069 |
CH4 |
Methane |
2.525 |
2.448 |
0.077 |
C2H5Br |
Ethyl bromide |
7.368 |
7.280 |
0.087 |
CH2ClCH2OH |
2-Chloroethanol |
6.983 |
6.880 |
0.103 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.156 |
8.049 |
0.106 |
C2H6 |
Ethane |
4.335 |
4.226 |
0.109 |
CH2CHCH3 |
Propene |
6.106 |
5.990 |
0.116 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.135 |
8.000 |
0.135 |
HCOOH |
Formic acid |
3.459 |
3.319 |
0.140 |
CH3COCH3 |
Acetone |
6.417 |
6.270 |
0.148 |
CH2CHCHO |
Acrolein |
6.534 |
6.379 |
0.155 |
GeF4 |
Germanium tetrafluoride |
4.212 |
4.050 |
0.162 |
CH3NH2 |
methyl amine |
3.918 |
3.754 |
0.165 |
CH3CN |
Acetonitrile |
4.446 |
4.280 |
0.167 |
P |
Phosphorus atom |
3.804 |
3.630 |
0.174 |
CF3CHF2 |
pentafluoroethane |
4.801 |
4.623 |
0.178 |
HCOOC2H5 |
Ethyl formate |
7.072 |
6.880 |
0.192 |
SO3 |
Sulfur trioxide |
4.498 |
4.297 |
0.201 |
CF2Cl2 |
difluorodichloromethane |
6.578 |
6.370 |
0.207 |
CH2CHCH2CH3 |
1-Butene |
8.037 |
7.830 |
0.207 |
SeF6 |
Selenium hexafluoride |
5.535 |
5.320 |
0.215 |
C3H7OH |
1-Propanol |
6.888 |
6.670 |
0.218 |
C6H12 |
hex-1-ene |
11.881 |
11.650 |
0.231 |
C4H5N |
Pyrrole |
8.179 |
7.940 |
0.239 |
CHCl3 |
Chloroform |
8.378 |
8.129 |
0.249 |
C6H5CHO |
benzaldehyde |
13.051 |
12.800 |
0.251 |
C3H4N2 |
1H-Imidazole |
7.352 |
7.090 |
0.263 |
C3H8 |
Propane |
6.188 |
5.921 |
0.267 |
CH3SH |
Methanethiol |
5.454 |
5.186 |
0.267 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.249 |
7.969 |
0.280 |
PH3 |
Phosphine |
4.519 |
4.237 |
0.282 |
C4H8O2 |
Ethyl acetate |
8.938 |
8.620 |
0.318 |
CH3CHO |
Acetaldehyde |
4.612 |
4.278 |
0.334 |
CCl4 |
Carbon tetrachloride |
10.372 |
10.002 |
0.370 |
C3H6O3 |
1,3,5-Trioxane |
7.395 |
7.020 |
0.376 |
SF6 |
Sulfur Hexafluoride |
4.869 |
4.490 |
0.379 |
C6H6 |
Benzene |
10.354 |
9.959 |
0.395 |
CH2CCH2 |
allene |
6.124 |
5.690 |
0.434 |
GeH4 |
Germane |
5.205 |
4.770 |
0.435 |
C10H22 |
Decane |
19.582 |
19.100 |
0.483 |
PF5 |
Phosphorus pentafluoride |
4.136 |
3.650 |
0.486 |
C10H8 |
naphthalene |
18.050 |
17.400 |
0.650 |
C4H2 |
Diacetylene |
7.480 |
6.811 |
0.670 |
N2 |
Nitrogen diatomic |
2.415 |
1.710 |
0.705 |
C3F6 |
hexafluoropropene |
6.600 |
5.838 |
0.762 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.665 |
17.886 |
0.779 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.856 |
13.729 |
1.126 |
C10H8 |
Azulene |
19.677 |
15.520 |
4.157 |