species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.705 |
|
|
ClF3 |
Chlorine trifluoride |
4.098 |
7.483 |
-3.386 |
ClF3 |
Chlorine trifluoride |
4.717 |
7.483 |
-2.766 |
SiH3Cl |
chlorosilane |
6.352 |
9.113 |
-2.761 |
BeH2 |
beryllium dihydride |
3.100 |
4.340 |
-1.241 |
CH2CHCHCH2 |
1,3-Butadiene |
7.926 |
8.881 |
-0.955 |
CS2 |
Carbon disulfide |
8.025 |
8.749 |
-0.724 |
CSe2 |
Carbon diselenide |
10.550 |
11.269 |
-0.719 |
BCl3 |
Borane, trichloro- |
8.039 |
8.700 |
-0.661 |
HCCCl |
Chloroacetylene |
5.417 |
6.070 |
-0.653 |
PBr3 |
Phosphorus tribromide |
13.814 |
14.380 |
-0.566 |
BrCN |
Cyanogen bromide |
5.361 |
5.824 |
-0.463 |
O3 |
Ozone |
2.622 |
3.079 |
-0.457 |
CH2Cl2 |
Methylene chloride |
6.210 |
6.659 |
-0.449 |
AsCl3 |
Arsenous trichloride |
10.946 |
11.370 |
-0.424 |
CH2Br2 |
dibromomethane |
8.289 |
8.680 |
-0.391 |
C2H4S |
Thiirane |
6.542 |
6.910 |
-0.367 |
CH3Br |
methyl bromide |
5.254 |
5.610 |
-0.356 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.174 |
6.499 |
-0.325 |
Cl2CS |
Thiophosgene |
9.263 |
9.573 |
-0.310 |
HBr |
hydrogen bromide |
3.306 |
3.616 |
-0.310 |
H2Se |
Hydrogen selenide |
4.461 |
4.770 |
-0.309 |
CH3CH2CH2CN |
Butanenitrile |
8.093 |
8.400 |
-0.307 |
Cl2 |
Chlorine diatomic |
4.310 |
4.610 |
-0.300 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.202 |
6.499 |
-0.297 |
C2H6O2S |
Dimethyl sulfone |
8.156 |
8.401 |
-0.244 |
NO2 |
Nitrogen dioxide |
2.666 |
2.910 |
-0.244 |
CH3SCH3 |
Dimethyl sulfide |
7.310 |
7.550 |
-0.240 |
C5H8O |
Cyclopentanone |
9.018 |
9.250 |
-0.232 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.173 |
8.401 |
-0.228 |
C3H6 |
Cyclopropane |
5.428 |
5.640 |
-0.212 |
AsH3 |
Arsine |
5.258 |
5.468 |
-0.210 |
C2H4O |
Ethylene oxide |
4.233 |
4.431 |
-0.197 |
N2O |
Nitrous oxide |
2.804 |
2.998 |
-0.194 |
CH2CO |
Ketene |
4.218 |
4.400 |
-0.181 |
NH2CH2CH2CH3 |
1-Propanamine |
7.525 |
7.700 |
-0.175 |
CH2F2 |
Methane, difluoro- |
2.597 |
2.761 |
-0.163 |
Br2 |
Bromine diatomic |
6.269 |
6.431 |
-0.162 |
OCS |
Carbonyl sulfide |
4.928 |
5.090 |
-0.162 |
H2CO |
Formaldehyde |
2.609 |
2.770 |
-0.161 |
NF3 |
Nitrogen trifluoride |
2.649 |
2.810 |
-0.160 |
CH3Cl |
Methyl chloride |
4.262 |
4.416 |
-0.154 |
CH3CH2COOH |
Propanoic Acid |
6.808 |
6.960 |
-0.152 |
O2 |
Oxygen diatomic |
1.413 |
1.562 |
-0.149 |
CH2CHCHO |
Acrolein |
6.236 |
6.379 |
-0.143 |
H2O |
Water |
1.368 |
1.501 |
-0.133 |
C5H10O |
3-Pentanone |
9.802 |
9.930 |
-0.128 |
CH3CH2OH |
Ethanol |
4.990 |
5.112 |
-0.122 |
CF3Br |
Bromotrifluoromethane |
5.531 |
5.650 |
-0.120 |
C4H10O |
Methyl propyl ether |
8.750 |
8.860 |
-0.110 |
CH3CCH |
propyne |
5.441 |
5.550 |
-0.109 |
CH3OCH3 |
Dimethyl ether |
5.052 |
5.160 |
-0.108 |
H2S |
Hydrogen sulfide |
3.522 |
3.631 |
-0.108 |
C2N2 |
Cyanogen |
4.907 |
5.015 |
-0.107 |
CF3Cl |
Methane, chlorotrifluoro- |
4.543 |
4.650 |
-0.107 |
HCl |
Hydrogen chloride |
2.409 |
2.515 |
-0.106 |
HCN |
Hydrogen cyanide |
2.489 |
2.593 |
-0.104 |
CHF3 |
Methane, trifluoro- |
2.701 |
2.801 |
-0.100 |
O2 |
Oxygen diatomic |
1.464 |
1.562 |
-0.098 |
CH3CH2SH |
ethanethiol |
7.285 |
7.380 |
-0.095 |
As4 |
Arsenic tetramer |
17.201 |
17.293 |
-0.092 |
CH3CH2CHO |
Propanal |
6.260 |
6.350 |
-0.090 |
BF3 |
Borane, trifluoro- |
2.338 |
2.420 |
-0.082 |
SO2 |
Sulfur dioxide |
3.802 |
3.882 |
-0.080 |
CH3NO2 |
Methane, nitro- |
4.725 |
4.800 |
-0.075 |
N2H4 |
Hydrazine |
3.390 |
3.460 |
-0.070 |
C2H2 |
Acetylene |
3.417 |
3.487 |
-0.070 |
CHCCH2CH3 |
1-Butyne |
7.340 |
7.410 |
-0.070 |
C2H4 |
Ethylene |
4.119 |
4.188 |
-0.069 |
NO |
Nitric oxide |
1.632 |
1.698 |
-0.067 |
CH3OH |
Methyl alcohol |
3.149 |
3.210 |
-0.061 |
CH3CH2SH |
ethanethiol |
7.320 |
7.380 |
-0.060 |
CH3CH2CH2CH3 |
Butane |
7.963 |
8.020 |
-0.056 |
F2 |
Fluorine diatomic |
1.106 |
1.160 |
-0.055 |
HF |
Hydrogen fluoride |
0.746 |
0.800 |
-0.055 |
CH2ClCH2OH |
2-Chloroethanol |
6.827 |
6.880 |
-0.053 |
SeF6 |
Selenium hexafluoride |
5.269 |
5.320 |
-0.051 |
HCOOH |
Formic acid |
3.273 |
3.319 |
-0.047 |
CO2 |
Carbon dioxide |
2.462 |
2.507 |
-0.045 |
CO |
Carbon monoxide |
1.908 |
1.953 |
-0.045 |
C4H4O |
Furan |
7.186 |
7.230 |
-0.044 |
C2H5Br |
Ethyl bromide |
7.240 |
7.280 |
-0.040 |
GeF4 |
Germanium tetrafluoride |
4.012 |
4.050 |
-0.037 |
NH3 |
Ammonia |
2.070 |
2.103 |
-0.033 |
C2H5CN |
ethyl cyanide |
6.210 |
6.240 |
-0.030 |
H2+ |
Hydrogen cation |
0.441 |
0.469 |
-0.028 |
CH3F |
Methyl fluoride |
2.516 |
2.540 |
-0.024 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.026 |
8.049 |
-0.023 |
B2H6 |
Diborane |
5.101 |
5.115 |
-0.014 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.992 |
8.000 |
-0.009 |
CF3CHF2 |
pentafluoroethane |
4.618 |
4.623 |
-0.005 |
BBr3 |
Boron tribromide |
11.351 |
11.351 |
-0.000 |
C6H5CHO |
benzaldehyde |
12.803 |
12.800 |
0.003 |
CHONH2 |
formamide |
4.083 |
4.080 |
0.003 |
CHONH2 |
formamide |
4.084 |
4.080 |
0.004 |
CH3COCH3 |
Acetone |
6.285 |
6.270 |
0.015 |
N2 |
Nitrogen diatomic |
1.732 |
1.710 |
0.022 |
H2 |
Hydrogen diatomic |
0.810 |
0.787 |
0.023 |
CF2Cl2 |
difluorodichloromethane |
6.397 |
6.370 |
0.026 |
HCOOH |
Formic acid |
3.347 |
3.319 |
0.028 |
SO3 |
Sulfur trioxide |
4.330 |
4.297 |
0.033 |
CH2CHCHO |
Acrolein |
6.417 |
6.379 |
0.037 |
HCOOC2H5 |
Ethyl formate |
6.919 |
6.880 |
0.039 |
C2H6 |
Ethane |
4.280 |
4.226 |
0.054 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.024 |
7.969 |
0.055 |
C3H7ONO |
Propyl nitrite |
8.555 |
8.500 |
0.056 |
CH2CHCH3 |
Propene |
6.048 |
5.990 |
0.058 |
SiH4 |
Silane |
4.837 |
4.777 |
0.059 |
CHCl3 |
Chloroform |
8.190 |
8.129 |
0.061 |
CH4 |
Methane |
2.515 |
2.448 |
0.067 |
Si2H6 |
disilane |
9.476 |
9.410 |
0.067 |
C4H10O |
1-Butanol |
8.637 |
8.570 |
0.068 |
C6H12 |
hex-1-ene |
11.719 |
11.650 |
0.069 |
C2H6 |
Ethane |
4.296 |
4.226 |
0.070 |
F2SO |
Thionyl Fluoride |
4.013 |
3.927 |
0.086 |
CH3NH2 |
methyl amine |
3.841 |
3.754 |
0.088 |
C3H7OH |
1-Propanol |
6.769 |
6.670 |
0.099 |
CH3CN |
Acetonitrile |
4.383 |
4.280 |
0.104 |
CH2CHCH2CH3 |
1-Butene |
7.942 |
7.830 |
0.112 |
C4H5N |
Pyrrole |
8.057 |
7.940 |
0.118 |
C4H8O2 |
Ethyl acetate |
8.741 |
8.620 |
0.121 |
CCl4 |
Carbon tetrachloride |
10.124 |
10.002 |
0.122 |
C3H4N2 |
1H-Imidazole |
7.214 |
7.090 |
0.124 |
P |
Phosphorus atom |
3.755 |
3.630 |
0.125 |
SF6 |
Sulfur Hexafluoride |
4.640 |
4.490 |
0.150 |
C10H22 |
Decane |
19.277 |
19.100 |
0.178 |
C3H6O3 |
1,3,5-Trioxane |
7.206 |
7.020 |
0.186 |
CH3SH |
Methanethiol |
5.387 |
5.186 |
0.200 |
C3H8 |
Propane |
6.124 |
5.921 |
0.203 |
CH3CHO |
Acetaldehyde |
4.521 |
4.278 |
0.243 |
C6H6 |
Benzene |
10.237 |
9.959 |
0.277 |
PH3 |
Phosphine |
4.542 |
4.237 |
0.305 |
PF5 |
Phosphorus pentafluoride |
3.969 |
3.650 |
0.320 |
C10H8 |
naphthalene |
17.777 |
17.400 |
0.377 |
CH2CCH2 |
allene |
6.072 |
5.690 |
0.382 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.365 |
17.886 |
0.479 |
GeH4 |
Germane |
5.274 |
4.770 |
0.504 |
C3F6 |
hexafluoropropene |
6.353 |
5.838 |
0.514 |
C4H2 |
Diacetylene |
7.351 |
6.811 |
0.540 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.594 |
13.729 |
0.865 |
N2 |
Nitrogen diatomic |
2.903 |
1.710 |
1.193 |
C10H8 |
Azulene |
19.451 |
15.520 |
3.931 |