| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
8.572 |
|
|
| ClF3 |
Chlorine trifluoride |
3.929 |
7.483 |
-3.554 |
| ClF3 |
Chlorine trifluoride |
4.612 |
7.483 |
-2.871 |
| SiH3Cl |
chlorosilane |
6.290 |
9.113 |
-2.824 |
| BeH2 |
beryllium dihydride |
2.992 |
4.340 |
-1.349 |
| CH2CHCHCH2 |
1,3-Butadiene |
7.751 |
8.881 |
-1.130 |
| PBr3 |
Phosphorus tribromide |
13.463 |
14.380 |
-0.917 |
| CSe2 |
Carbon diselenide |
10.357 |
11.269 |
-0.913 |
| BCl3 |
Borane, trichloro- |
7.943 |
8.700 |
-0.757 |
| HCCCl |
Chloroacetylene |
5.345 |
6.070 |
-0.724 |
| CS2 |
Carbon disulfide |
8.052 |
8.749 |
-0.697 |
| BrCN |
Cyanogen bromide |
5.240 |
5.824 |
-0.583 |
| CH2Cl2 |
Methylene chloride |
6.166 |
6.659 |
-0.493 |
| CH2Br2 |
dibromomethane |
8.193 |
8.680 |
-0.487 |
| O3 |
Ozone |
2.607 |
3.079 |
-0.472 |
| AsCl3 |
Arsenous trichloride |
10.905 |
11.370 |
-0.465 |
| CH3CH2CH2CN |
Butanenitrile |
7.983 |
8.400 |
-0.417 |
| HBr |
hydrogen bromide |
3.214 |
3.616 |
-0.402 |
| C2H4S |
Thiirane |
6.514 |
6.910 |
-0.395 |
| H2Se |
Hydrogen selenide |
4.384 |
4.770 |
-0.386 |
| CH3Br |
methyl bromide |
5.226 |
5.610 |
-0.384 |
| SeF6 |
Selenium hexafluoride |
4.941 |
5.320 |
-0.379 |
| Cl2CS |
Thiophosgene |
9.197 |
9.573 |
-0.376 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.131 |
6.499 |
-0.368 |
| C2H6O2S |
Dimethyl sulfone |
8.042 |
8.401 |
-0.359 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.156 |
6.499 |
-0.343 |
| BBr3 |
Boron tribromide |
11.009 |
11.351 |
-0.342 |
| GeCl4 |
Germanium Tetrachloride |
12.152 |
12.490 |
-0.339 |
| C5H8O |
Cyclopentanone |
8.917 |
9.250 |
-0.332 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.090 |
8.401 |
-0.311 |
| NO2 |
Nitrogen dioxide |
2.626 |
2.910 |
-0.285 |
| GeF4 |
Germanium tetrafluoride |
3.766 |
4.050 |
-0.284 |
| C2N2 |
Cyanogen |
4.731 |
5.015 |
-0.283 |
| CH2CHCHO |
Acrolein |
6.102 |
6.379 |
-0.277 |
| NF3 |
Nitrogen trifluoride |
2.540 |
2.810 |
-0.270 |
| CH3CH2COOH |
Propanoic Acid |
6.693 |
6.960 |
-0.267 |
| Cl2 |
Chlorine diatomic |
4.344 |
4.610 |
-0.266 |
| NH2CH2CH2CH3 |
1-Propanamine |
7.447 |
7.700 |
-0.252 |
| CH3SCH3 |
Dimethyl sulfide |
7.305 |
7.550 |
-0.245 |
| CF3Br |
Bromotrifluoromethane |
5.408 |
5.650 |
-0.242 |
| N2O |
Nitrous oxide |
2.756 |
2.998 |
-0.242 |
| CH2CO |
Ketene |
4.160 |
4.400 |
-0.240 |
| C2H4O |
Ethylene oxide |
4.194 |
4.431 |
-0.237 |
| CH2F2 |
Methane, difluoro- |
2.527 |
2.761 |
-0.234 |
| C6H5CHO |
benzaldehyde |
12.575 |
12.800 |
-0.225 |
| C5H10O |
3-Pentanone |
9.706 |
9.930 |
-0.224 |
| C3H6 |
Cyclopropane |
5.421 |
5.640 |
-0.219 |
| H2CO |
Formaldehyde |
2.558 |
2.770 |
-0.212 |
| CH3CCH |
propyne |
5.345 |
5.550 |
-0.205 |
| CF3Cl |
Methane, chlorotrifluoro- |
4.445 |
4.650 |
-0.205 |
| C4H10O |
Methyl propyl ether |
8.664 |
8.860 |
-0.196 |
| CHF3 |
Methane, trifluoro- |
2.604 |
2.801 |
-0.196 |
| OCS |
Carbonyl sulfide |
4.898 |
5.090 |
-0.192 |
| CH3CH2CHO |
Propanal |
6.160 |
6.350 |
-0.190 |
| Br2 |
Bromine diatomic |
6.243 |
6.431 |
-0.188 |
| CHCCH2CH3 |
1-Butyne |
7.225 |
7.410 |
-0.185 |
| BF3 |
Borane, trifluoro- |
2.236 |
2.420 |
-0.184 |
| H2O |
Water |
1.318 |
1.501 |
-0.183 |
| AsH3 |
Arsine |
5.285 |
5.468 |
-0.183 |
| CH3OCH3 |
Dimethyl ether |
4.979 |
5.160 |
-0.181 |
| SO2 |
Sulfur dioxide |
3.702 |
3.882 |
-0.181 |
| CH3CH2OH |
Ethanol |
4.933 |
5.112 |
-0.180 |
| O2 |
Oxygen diatomic |
1.383 |
1.562 |
-0.179 |
| As4 |
Arsenic tetramer |
17.117 |
17.293 |
-0.176 |
| CF3CHF2 |
pentafluoroethane |
4.457 |
4.623 |
-0.167 |
| CH3Cl |
Methyl chloride |
4.252 |
4.416 |
-0.164 |
| HCN |
Hydrogen cyanide |
2.441 |
2.593 |
-0.153 |
| N2H4 |
Hydrazine |
3.311 |
3.460 |
-0.149 |
| C2H2 |
Acetylene |
3.342 |
3.487 |
-0.145 |
| CH3NO2 |
Methane, nitro- |
4.659 |
4.800 |
-0.141 |
| HCOOH |
Formic acid |
3.178 |
3.319 |
-0.141 |
| C3H7ONO |
Propyl nitrite |
8.362 |
8.500 |
-0.138 |
| HCl |
Hydrogen chloride |
2.379 |
2.515 |
-0.136 |
| H2S |
Hydrogen sulfide |
3.497 |
3.631 |
-0.133 |
| O2 |
Oxygen diatomic |
1.432 |
1.562 |
-0.130 |
| C4H4O |
Furan |
7.103 |
7.230 |
-0.127 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.931 |
8.049 |
-0.119 |
| CHONH2 |
formamide |
3.964 |
4.080 |
-0.115 |
| CHONH2 |
formamide |
3.965 |
4.080 |
-0.115 |
| CH3OH |
Methyl alcohol |
3.096 |
3.210 |
-0.114 |
| C2H4 |
Ethylene |
4.079 |
4.188 |
-0.109 |
| C2H5CN |
ethyl cyanide |
6.134 |
6.240 |
-0.106 |
| NO |
Nitric oxide |
1.595 |
1.698 |
-0.103 |
| CH2ClCH2OH |
2-Chloroethanol |
6.779 |
6.880 |
-0.102 |
| SO3 |
Sulfur trioxide |
4.196 |
4.297 |
-0.101 |
| CH3CH2SH |
ethanethiol |
7.280 |
7.380 |
-0.099 |
| CO |
Carbon monoxide |
1.854 |
1.953 |
-0.099 |
| CH2CHCHO |
Acrolein |
6.281 |
6.379 |
-0.098 |
| C2H5Br |
Ethyl bromide |
7.185 |
7.280 |
-0.096 |
| CO2 |
Carbon dioxide |
2.412 |
2.507 |
-0.095 |
| HCOOC2H5 |
Ethyl formate |
6.787 |
6.880 |
-0.093 |
| NH3 |
Ammonia |
2.018 |
2.103 |
-0.085 |
| HF |
Hydrogen fluoride |
0.720 |
0.800 |
-0.080 |
| HCOOH |
Formic acid |
3.239 |
3.319 |
-0.080 |
| F2 |
Fluorine diatomic |
1.081 |
1.160 |
-0.080 |
| CH3CH2SH |
ethanethiol |
7.303 |
7.380 |
-0.076 |
| CH3CH2CH2CH3 |
Butane |
7.945 |
8.020 |
-0.075 |
| CF2Cl2 |
difluorodichloromethane |
6.297 |
6.370 |
-0.074 |
| F2SO |
Thionyl Fluoride |
3.859 |
3.927 |
-0.068 |
| SF6 |
Sulfur Hexafluoride |
4.424 |
4.490 |
-0.066 |
| CH3COCH3 |
Acetone |
6.204 |
6.270 |
-0.065 |
| CH3F |
Methyl fluoride |
2.480 |
2.540 |
-0.060 |
| CH3SOCH3 |
Dimethyl sulfoxide |
7.910 |
7.969 |
-0.059 |
| C6H12 |
hex-1-ene |
11.623 |
11.650 |
-0.027 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.979 |
8.000 |
-0.022 |
| N2 |
Nitrogen diatomic |
1.691 |
1.710 |
-0.020 |
| B2H6 |
Diborane |
5.096 |
5.115 |
-0.019 |
| CHCl3 |
Chloroform |
8.115 |
8.129 |
-0.014 |
| C4H10O |
1-Butanol |
8.555 |
8.570 |
-0.014 |
| H2+ |
Hydrogen cation |
0.464 |
0.469 |
-0.006 |
| CH2CHCH3 |
Propene |
5.992 |
5.990 |
0.002 |
| C3H4N2 |
1H-Imidazole |
7.094 |
7.090 |
0.004 |
| C4H8O2 |
Ethyl acetate |
8.625 |
8.620 |
0.005 |
| C4H5N |
Pyrrole |
7.953 |
7.940 |
0.013 |
| CCl4 |
Carbon tetrachloride |
10.024 |
10.002 |
0.021 |
| H2 |
Hydrogen diatomic |
0.811 |
0.787 |
0.024 |
| SiH4 |
Silane |
4.803 |
4.777 |
0.025 |
| CH2CHCH2CH3 |
1-Butene |
7.861 |
7.830 |
0.031 |
| CH3CN |
Acetonitrile |
4.311 |
4.280 |
0.031 |
| C3H6O3 |
1,3,5-Trioxane |
7.058 |
7.020 |
0.039 |
| C3H7OH |
1-Propanol |
6.711 |
6.670 |
0.041 |
| CH3NH2 |
methyl amine |
3.795 |
3.754 |
0.042 |
| C2H6 |
Ethane |
4.274 |
4.226 |
0.048 |
| C10H22 |
Decane |
19.157 |
19.100 |
0.057 |
| C2H6 |
Ethane |
4.302 |
4.226 |
0.076 |
| CH4 |
Methane |
2.526 |
2.448 |
0.078 |
| C10H8 |
naphthalene |
17.494 |
17.400 |
0.094 |
| PF5 |
Phosphorus pentafluoride |
3.772 |
3.650 |
0.122 |
| P |
Phosphorus atom |
3.754 |
3.630 |
0.124 |
| Si2H6 |
disilane |
9.535 |
9.410 |
0.126 |
| CH3CHO |
Acetaldehyde |
4.440 |
4.278 |
0.162 |
| CH3SH |
Methanethiol |
5.384 |
5.186 |
0.198 |
| C3H8 |
Propane |
6.121 |
5.921 |
0.200 |
| C6H6 |
Benzene |
10.162 |
9.959 |
0.202 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.140 |
17.886 |
0.254 |
| CH2CCH2 |
allene |
5.964 |
5.690 |
0.274 |
| PH3 |
Phosphine |
4.525 |
4.237 |
0.289 |
| C4H2 |
Diacetylene |
7.100 |
6.811 |
0.289 |
| C3F6 |
hexafluoropropene |
6.141 |
5.838 |
0.303 |
| CO |
Carbon monoxide |
2.280 |
1.953 |
0.327 |
| GeH4 |
Germane |
5.343 |
4.770 |
0.573 |
| C6H4Cl2 |
1,3-dichlorobenzene |
14.496 |
13.729 |
0.767 |
| N2 |
Nitrogen diatomic |
4.511 |
1.710 |
2.801 |
| C10H8 |
Azulene |
19.292 |
15.520 |
3.772 |