species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.790 |
|
|
ClF3 |
Chlorine trifluoride |
4.306 |
7.483 |
-3.177 |
SiH3Cl |
chlorosilane |
6.291 |
9.113 |
-2.822 |
ClF3 |
Chlorine trifluoride |
4.913 |
7.483 |
-2.571 |
N2 |
Nitrogen diatomic |
0.194 |
1.710 |
-1.516 |
HCCCl |
Chloroacetylene |
5.422 |
6.070 |
-0.648 |
BCl3 |
Borane, trichloro- |
8.085 |
8.700 |
-0.615 |
CS2 |
Carbon disulfide |
8.235 |
8.749 |
-0.514 |
BrCN |
Cyanogen bromide |
5.395 |
5.824 |
-0.429 |
CSe2 |
Carbon diselenide |
10.841 |
11.269 |
-0.428 |
O3 |
Ozone |
2.656 |
3.079 |
-0.423 |
CH2Cl2 |
Methylene chloride |
6.261 |
6.659 |
-0.398 |
CH2Br2 |
dibromomethane |
8.337 |
8.680 |
-0.343 |
HBr |
hydrogen bromide |
3.279 |
3.616 |
-0.337 |
H2Se |
Hydrogen selenide |
4.440 |
4.770 |
-0.330 |
CH3Br |
methyl bromide |
5.282 |
5.610 |
-0.328 |
CH3CH2CH2CN |
Butanenitrile |
8.116 |
8.400 |
-0.284 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.222 |
6.499 |
-0.278 |
C2H4S |
Thiirane |
6.638 |
6.910 |
-0.271 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.237 |
6.499 |
-0.263 |
Cl2 |
Chlorine diatomic |
4.367 |
4.610 |
-0.243 |
AsH3 |
Arsine |
5.238 |
5.468 |
-0.230 |
AsCl3 |
Arsenous trichloride |
11.157 |
11.370 |
-0.213 |
NO2 |
Nitrogen dioxide |
2.730 |
2.910 |
-0.180 |
CH3SCH3 |
Dimethyl sulfide |
7.371 |
7.550 |
-0.179 |
C3H6 |
Cyclopropane |
5.475 |
5.640 |
-0.165 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.248 |
8.401 |
-0.153 |
CH2F2 |
Methane, difluoro- |
2.612 |
2.761 |
-0.148 |
C5H8O |
Cyclopentanone |
9.103 |
9.250 |
-0.147 |
C2H4O |
Ethylene oxide |
4.293 |
4.431 |
-0.138 |
H2CO |
Formaldehyde |
2.633 |
2.770 |
-0.137 |
NH2CH2CH2CH3 |
1-Propanamine |
7.564 |
7.700 |
-0.135 |
CH3CCH |
propyne |
5.426 |
5.550 |
-0.124 |
CH3Cl |
Methyl chloride |
4.292 |
4.416 |
-0.124 |
H2S |
Hydrogen sulfide |
3.516 |
3.631 |
-0.114 |
Br2 |
Bromine diatomic |
6.317 |
6.431 |
-0.114 |
HCl |
Hydrogen chloride |
2.403 |
2.515 |
-0.112 |
H2O |
Water |
1.390 |
1.501 |
-0.111 |
N2O |
Nitrous oxide |
2.902 |
2.998 |
-0.096 |
CH3CH2OH |
Ethanol |
5.018 |
5.112 |
-0.095 |
O2 |
Oxygen diatomic |
1.473 |
1.562 |
-0.088 |
HCN |
Hydrogen cyanide |
2.508 |
2.593 |
-0.085 |
CH3OCH3 |
Dimethyl ether |
5.075 |
5.160 |
-0.085 |
CF3Br |
Bromotrifluoromethane |
5.566 |
5.650 |
-0.084 |
Si2H6 |
disilane |
9.326 |
9.410 |
-0.084 |
C5H10O |
3-Pentanone |
9.850 |
9.930 |
-0.080 |
CH2CHCHO |
Acrolein |
6.301 |
6.379 |
-0.079 |
CH2CO |
Ketene |
4.323 |
4.400 |
-0.076 |
C4H10O |
Methyl propyl ether |
8.785 |
8.860 |
-0.075 |
CH3CH2COOH |
Propanoic Acid |
6.887 |
6.960 |
-0.073 |
NF3 |
Nitrogen trifluoride |
2.737 |
2.810 |
-0.073 |
CHF3 |
Methane, trifluoro- |
2.728 |
2.801 |
-0.073 |
CHCCH2CH3 |
1-Butyne |
7.338 |
7.410 |
-0.072 |
C2N2 |
Cyanogen |
4.944 |
5.015 |
-0.070 |
B2H6 |
Diborane |
5.047 |
5.115 |
-0.069 |
C2H2 |
Acetylene |
3.423 |
3.487 |
-0.063 |
CF3Cl |
Methane, chlorotrifluoro- |
4.589 |
4.650 |
-0.061 |
CH3CH2CHO |
Propanal |
6.293 |
6.350 |
-0.056 |
CH3CH2SH |
ethanethiol |
7.324 |
7.380 |
-0.056 |
NO |
Nitric oxide |
1.647 |
1.698 |
-0.051 |
SiH4 |
Silane |
4.728 |
4.777 |
-0.050 |
HF |
Hydrogen fluoride |
0.753 |
0.800 |
-0.048 |
C2H4 |
Ethylene |
4.142 |
4.188 |
-0.045 |
CH3OH |
Methyl alcohol |
3.172 |
3.210 |
-0.038 |
OCS |
Carbonyl sulfide |
5.053 |
5.090 |
-0.037 |
CH3CH2CH2CH3 |
Butane |
7.982 |
8.020 |
-0.037 |
C2H6O2S |
Dimethyl sulfone |
8.365 |
8.401 |
-0.036 |
H2+ |
Hydrogen cation |
0.435 |
0.469 |
-0.034 |
F2 |
Fluorine diatomic |
1.135 |
1.160 |
-0.025 |
CH3CH2SH |
ethanethiol |
7.359 |
7.380 |
-0.021 |
N2H4 |
Hydrazine |
3.441 |
3.460 |
-0.019 |
CO |
Carbon monoxide |
1.935 |
1.953 |
-0.018 |
CH3F |
Methyl fluoride |
2.523 |
2.540 |
-0.017 |
C2H5CN |
ethyl cyanide |
6.231 |
6.240 |
-0.009 |
NH3 |
Ammonia |
2.096 |
2.103 |
-0.007 |
C2H5Br |
Ethyl bromide |
7.274 |
7.280 |
-0.006 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.056 |
8.049 |
0.006 |
H2 |
Hydrogen diatomic |
0.794 |
0.787 |
0.007 |
CH2ClCH2OH |
2-Chloroethanol |
6.892 |
6.880 |
0.012 |
GeF4 |
Germanium tetrafluoride |
4.065 |
4.050 |
0.015 |
HCOOH |
Formic acid |
3.340 |
3.319 |
0.020 |
CH3NO2 |
Methane, nitro- |
4.831 |
4.800 |
0.031 |
N2 |
Nitrogen diatomic |
1.747 |
1.710 |
0.037 |
P |
Phosphorus atom |
3.671 |
3.630 |
0.041 |
CO2 |
Carbon dioxide |
2.549 |
2.507 |
0.041 |
CF3CHF2 |
pentafluoroethane |
4.671 |
4.623 |
0.048 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.051 |
8.000 |
0.050 |
CH3COCH3 |
Acetone |
6.331 |
6.270 |
0.061 |
CH4 |
Methane |
2.512 |
2.448 |
0.064 |
C4H4O |
Furan |
7.299 |
7.230 |
0.069 |
CH2CHCH3 |
Propene |
6.062 |
5.990 |
0.072 |
C2H6 |
Ethane |
4.304 |
4.226 |
0.078 |
SeF6 |
Selenium hexafluoride |
5.399 |
5.320 |
0.079 |
CHONH2 |
formamide |
4.167 |
4.080 |
0.088 |
CHONH2 |
formamide |
4.167 |
4.080 |
0.088 |
CF2Cl2 |
difluorodichloromethane |
6.461 |
6.370 |
0.091 |
C6H12 |
hex-1-ene |
11.742 |
11.650 |
0.091 |
SO2 |
Sulfur dioxide |
3.974 |
3.882 |
0.092 |
HCOOH |
Formic acid |
3.416 |
3.319 |
0.097 |
CH2CHCHO |
Acrolein |
6.477 |
6.379 |
0.098 |
C4H10O |
1-Butanol |
8.676 |
8.570 |
0.107 |
CH3CN |
Acetonitrile |
4.394 |
4.280 |
0.114 |
CH3NH2 |
methyl amine |
3.868 |
3.754 |
0.114 |
HCOOC2H5 |
Ethyl formate |
7.004 |
6.880 |
0.124 |
C3H7OH |
1-Propanol |
6.799 |
6.670 |
0.129 |
CH2CHCH2CH3 |
1-Butene |
7.964 |
7.830 |
0.134 |
CHCl3 |
Chloroform |
8.266 |
8.129 |
0.137 |
C6H5CHO |
benzaldehyde |
12.999 |
12.800 |
0.199 |
C4H8O2 |
Ethyl acetate |
8.829 |
8.620 |
0.209 |
C3H8 |
Propane |
6.135 |
5.921 |
0.214 |
C10H22 |
Decane |
19.314 |
19.100 |
0.215 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.199 |
7.969 |
0.229 |
CH3SH |
Methanethiol |
5.420 |
5.186 |
0.234 |
CCl4 |
Carbon tetrachloride |
10.240 |
10.002 |
0.238 |
C3H4N2 |
1H-Imidazole |
7.347 |
7.090 |
0.257 |
SO3 |
Sulfur trioxide |
4.559 |
4.297 |
0.262 |
C4H5N |
Pyrrole |
8.206 |
7.940 |
0.266 |
SF6 |
Sulfur Hexafluoride |
4.757 |
4.490 |
0.267 |
C3H6O3 |
1,3,5-Trioxane |
7.292 |
7.020 |
0.272 |
CH3CHO |
Acetaldehyde |
4.552 |
4.278 |
0.274 |
PH3 |
Phosphine |
4.520 |
4.237 |
0.284 |
PF5 |
Phosphorus pentafluoride |
4.018 |
3.650 |
0.368 |
As4 |
Arsenic tetramer |
17.703 |
17.293 |
0.410 |
CH2CCH2 |
allene |
6.120 |
5.690 |
0.430 |
GeH4 |
Germane |
5.202 |
4.770 |
0.432 |
C6H6 |
Benzene |
10.401 |
9.959 |
0.441 |
C4H2 |
Diacetylene |
7.343 |
6.811 |
0.532 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.430 |
17.886 |
0.544 |
C3F6 |
hexafluoropropene |
6.427 |
5.838 |
0.588 |
C10H8 |
naphthalene |
18.057 |
17.400 |
0.658 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.764 |
13.729 |
1.035 |
C10H8 |
Azulene |
19.861 |
15.520 |
4.341 |