species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.751 |
|
|
N2 |
Nitrogen diatomic |
-2.354 |
1.710 |
-4.064 |
ClF3 |
Chlorine trifluoride |
4.242 |
7.483 |
-3.241 |
SiH3Cl |
chlorosilane |
6.193 |
9.113 |
-2.921 |
ClF3 |
Chlorine trifluoride |
4.620 |
7.483 |
-2.864 |
NO2 |
Nitrogen dioxide |
1.361 |
2.910 |
-1.549 |
BeH2 |
beryllium dihydride |
2.914 |
4.340 |
-1.426 |
O3 |
Ozone |
2.231 |
3.079 |
-0.849 |
HCCCl |
Chloroacetylene |
5.367 |
6.070 |
-0.703 |
BCl3 |
Borane, trichloro- |
8.002 |
8.700 |
-0.698 |
PBr3 |
Phosphorus tribromide |
13.754 |
14.380 |
-0.626 |
CH2CHCHCH2 |
1,3-Butadiene |
8.266 |
8.881 |
-0.615 |
CH2Br2 |
dibromomethane |
8.167 |
8.680 |
-0.513 |
PF3 |
Phosphorus trifluoride |
3.907 |
4.414 |
-0.508 |
CH2Cl2 |
Methylene chloride |
6.169 |
6.659 |
-0.490 |
BrCN |
Cyanogen bromide |
5.346 |
5.824 |
-0.477 |
C2H3Cl |
Ethene, chloro- |
5.955 |
6.410 |
-0.456 |
CH3CH2Cl |
Ethyl chloride |
6.140 |
6.590 |
-0.449 |
PCl3 |
Phosphorus trichloride |
10.219 |
10.634 |
-0.414 |
CH3Br |
methyl bromide |
5.211 |
5.610 |
-0.399 |
AsCl3 |
Arsenous trichloride |
10.983 |
11.370 |
-0.387 |
Cl2CS |
Thiophosgene |
9.199 |
9.573 |
-0.374 |
H2Se |
Hydrogen selenide |
4.399 |
4.770 |
-0.371 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.146 |
6.499 |
-0.353 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.156 |
6.499 |
-0.344 |
CH3CH2CH2CN |
Butanenitrile |
8.058 |
8.400 |
-0.342 |
GeCl4 |
Germanium Tetrachloride |
12.152 |
12.490 |
-0.339 |
C2H4S |
Thiirane |
6.615 |
6.910 |
-0.295 |
Cl2 |
Chlorine diatomic |
4.326 |
4.610 |
-0.284 |
CS2 |
Carbon disulfide |
8.470 |
8.749 |
-0.279 |
O2 |
Oxygen diatomic |
1.284 |
1.562 |
-0.278 |
AsH3 |
Arsine |
5.190 |
5.468 |
-0.278 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.124 |
8.401 |
-0.276 |
NO |
Nitric oxide |
1.437 |
1.698 |
-0.261 |
O2 |
Oxygen diatomic |
1.309 |
1.562 |
-0.253 |
Cl |
Chlorine atom |
1.937 |
2.180 |
-0.243 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.788 |
8.030 |
-0.242 |
CH3SCH3 |
Dimethyl sulfide |
7.309 |
7.550 |
-0.241 |
Si2H6 |
disilane |
9.187 |
9.410 |
-0.223 |
CCl2O |
Phosgene |
6.567 |
6.790 |
-0.222 |
Ar |
Argon atom |
1.447 |
1.664 |
-0.218 |
NH2CH2CH2CH3 |
1-Propanamine |
7.505 |
7.700 |
-0.195 |
CH3CH2NH2 |
Ethylamine |
5.680 |
5.870 |
-0.190 |
CH3CCH |
propyne |
5.365 |
5.550 |
-0.185 |
CH2F2 |
Methane, difluoro- |
2.581 |
2.761 |
-0.180 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
7.974 |
8.150 |
-0.176 |
C5H8O |
Cyclopentanone |
9.080 |
9.250 |
-0.170 |
CH3Cl |
Methyl chloride |
4.246 |
4.416 |
-0.170 |
C3H6 |
Cyclopropane |
5.475 |
5.640 |
-0.165 |
C4H10O |
Methyl propyl ether |
8.697 |
8.860 |
-0.163 |
H2CO |
Formaldehyde |
2.607 |
2.770 |
-0.163 |
CH2CHCHO |
Acrolein |
6.224 |
6.379 |
-0.155 |
C5H10O |
3-Pentanone |
9.781 |
9.930 |
-0.149 |
CHCCH2CH3 |
1-Butyne |
7.261 |
7.410 |
-0.149 |
CH3OCH3 |
Dimethyl ether |
5.013 |
5.160 |
-0.146 |
SiH4 |
Silane |
4.632 |
4.777 |
-0.146 |
C2H4O |
Ethylene oxide |
4.285 |
4.431 |
-0.146 |
H2S |
Hydrogen sulfide |
3.487 |
3.631 |
-0.143 |
NF3 |
Nitrogen trifluoride |
2.669 |
2.810 |
-0.141 |
HCl |
Hydrogen chloride |
2.376 |
2.515 |
-0.139 |
CH3CH2OH |
Ethanol |
4.975 |
5.112 |
-0.137 |
C2N2 |
Cyanogen |
4.881 |
5.015 |
-0.134 |
H2O |
Water |
1.379 |
1.501 |
-0.123 |
CF3Cl |
Methane, chlorotrifluoro- |
4.532 |
4.650 |
-0.118 |
CH3CH2SH |
ethanethiol |
7.262 |
7.380 |
-0.117 |
CH3CH2CHO |
Propanal |
6.238 |
6.350 |
-0.112 |
B2H6 |
Diborane |
5.005 |
5.115 |
-0.110 |
GeF4 |
Germanium tetrafluoride |
3.946 |
4.050 |
-0.103 |
CHF3 |
Methane, trifluoro- |
2.698 |
2.801 |
-0.103 |
CH3CH2COOH |
Propanoic Acid |
6.861 |
6.960 |
-0.099 |
BBr3 |
Boron tribromide |
11.252 |
11.351 |
-0.099 |
HCN |
Hydrogen cyanide |
2.495 |
2.593 |
-0.099 |
CH3CH2CH2CH3 |
Butane |
7.923 |
8.020 |
-0.097 |
CH3CCCH3 |
2-Butyne |
7.386 |
7.480 |
-0.095 |
C2H4 |
Ethylene |
4.094 |
4.188 |
-0.093 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.069 |
8.161 |
-0.092 |
CH3CH2SH |
ethanethiol |
7.289 |
7.380 |
-0.091 |
C2H2 |
Acetylene |
3.397 |
3.487 |
-0.090 |
CH3CH(CH3)CH3 |
Isobutane |
7.922 |
8.009 |
-0.088 |
Ne |
Neon atom |
0.295 |
0.381 |
-0.086 |
C2H6O2S |
Dimethyl sulfone |
8.315 |
8.401 |
-0.086 |
CSe2 |
Carbon diselenide |
11.187 |
11.269 |
-0.083 |
F2 |
Fluorine diatomic |
1.081 |
1.160 |
-0.080 |
C2H6O2 |
1,2-Ethanediol |
5.631 |
5.710 |
-0.079 |
SeF6 |
Selenium hexafluoride |
5.244 |
5.320 |
-0.076 |
P |
Phosphorus atom |
3.559 |
3.630 |
-0.071 |
BF3 |
Borane, trifluoro- |
2.351 |
2.420 |
-0.069 |
CH3OH |
Methyl alcohol |
3.144 |
3.210 |
-0.065 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.938 |
8.000 |
-0.062 |
HF |
Hydrogen fluoride |
0.740 |
0.800 |
-0.061 |
CH2ClCH2OH |
2-Chloroethanol |
6.820 |
6.880 |
-0.060 |
C2H5CN |
ethyl cyanide |
6.187 |
6.240 |
-0.053 |
H2+ |
Hydrogen cation |
0.420 |
0.469 |
-0.049 |
CH3F |
Methyl fluoride |
2.495 |
2.540 |
-0.044 |
CH3COOH |
Acetic acid |
5.105 |
5.149 |
-0.044 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.006 |
8.049 |
-0.044 |
N2H4 |
Hydrazine |
3.419 |
3.460 |
-0.041 |
C6H12 |
hex-1-ene |
11.611 |
11.650 |
-0.039 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.843 |
7.880 |
-0.037 |
NH3 |
Ammonia |
2.081 |
2.103 |
-0.022 |
N2O |
Nitrous oxide |
2.981 |
2.998 |
-0.016 |
H2 |
Hydrogen diatomic |
0.771 |
0.787 |
-0.016 |
CF2Cl2 |
difluorodichloromethane |
6.362 |
6.370 |
-0.009 |
CH2CHCH3 |
Propene |
5.984 |
5.990 |
-0.006 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.877 |
7.880 |
-0.003 |
CHCl3 |
Chloroform |
8.126 |
8.129 |
-0.003 |
CH2CO |
Ketene |
4.399 |
4.400 |
-0.000 |
CF3CHF2 |
pentafluoroethane |
4.625 |
4.623 |
0.001 |
CO |
Carbon monoxide |
1.961 |
1.953 |
0.008 |
CH2CHCHO |
Acrolein |
6.388 |
6.379 |
0.008 |
CH3COCH3 |
Acetone |
6.280 |
6.270 |
0.010 |
HCOOH |
Formic acid |
3.339 |
3.319 |
0.019 |
N2 |
Nitrogen diatomic |
1.733 |
1.710 |
0.022 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
7.855 |
7.830 |
0.025 |
CH2CHCH2CH3 |
1-Butene |
7.868 |
7.830 |
0.037 |
CH4 |
Methane |
2.487 |
2.448 |
0.039 |
C4H10O |
1-Butanol |
8.611 |
8.570 |
0.042 |
C2H6 |
Ethane |
4.272 |
4.226 |
0.046 |
CH3NO2 |
Methane, nitro- |
4.860 |
4.800 |
0.060 |
CH3OCHO |
methyl formate |
5.110 |
5.050 |
0.060 |
CCl4 |
Carbon tetrachloride |
10.063 |
10.002 |
0.060 |
C4H4O |
Furan |
7.295 |
7.230 |
0.065 |
C10H22 |
Decane |
19.169 |
19.100 |
0.069 |
C3H7OH |
1-Propanol |
6.747 |
6.670 |
0.077 |
CH3CN |
Acetonitrile |
4.361 |
4.280 |
0.081 |
HCOOH |
Formic acid |
3.402 |
3.319 |
0.082 |
C2F6 |
hexafluoroethane |
4.750 |
4.668 |
0.083 |
CH3NH2 |
methyl amine |
3.841 |
3.754 |
0.087 |
CO |
Carbon monoxide |
2.047 |
1.953 |
0.094 |
CHONH2 |
formamide |
4.176 |
4.080 |
0.096 |
CHONH2 |
formamide |
4.176 |
4.080 |
0.097 |
OCS |
Carbonyl sulfide |
5.187 |
5.090 |
0.097 |
HCOOC2H5 |
Ethyl formate |
6.979 |
6.880 |
0.099 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.797 |
6.670 |
0.127 |
CO2 |
Carbon dioxide |
2.638 |
2.507 |
0.131 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.103 |
7.969 |
0.134 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.146 |
8.000 |
0.145 |
C4H8O2 |
Ethyl acetate |
8.786 |
8.620 |
0.167 |
C3H8 |
Propane |
6.090 |
5.921 |
0.169 |
SO2 |
Sulfur dioxide |
4.055 |
3.882 |
0.173 |
CH3SH |
Methanethiol |
5.379 |
5.186 |
0.192 |
SF6 |
Sulfur Hexafluoride |
4.685 |
4.490 |
0.195 |
C6H5CHO |
benzaldehyde |
13.004 |
12.800 |
0.204 |
C3H6O3 |
1,3,5-Trioxane |
7.232 |
7.020 |
0.213 |
CH3CHO |
Acetaldehyde |
4.503 |
4.278 |
0.224 |
C6H5F |
Fluorobenzene |
10.429 |
10.200 |
0.229 |
PH3 |
Phosphine |
4.483 |
4.237 |
0.247 |
F2SO |
Thionyl Fluoride |
4.181 |
3.927 |
0.254 |
CH3CONH2 |
Acetamide |
5.924 |
5.670 |
0.254 |
CH3NHCH3 |
Dimethylamine |
5.703 |
5.447 |
0.256 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.144 |
17.886 |
0.258 |
C3H4N2 |
1H-Imidazole |
7.371 |
7.090 |
0.281 |
GeH4 |
Germane |
5.073 |
4.770 |
0.302 |
C4H5N |
Pyrrole |
8.247 |
7.940 |
0.307 |
PF5 |
Phosphorus pentafluoride |
3.973 |
3.650 |
0.324 |
CH2CCH2 |
allene |
6.025 |
5.690 |
0.335 |
SO3 |
Sulfur trioxide |
4.662 |
4.297 |
0.364 |
C4H2 |
Diacetylene |
7.218 |
6.811 |
0.408 |
C4H2 |
Diacetylene |
7.223 |
6.811 |
0.412 |
C6H6 |
Benzene |
10.465 |
9.959 |
0.505 |
C3F6 |
hexafluoropropene |
6.345 |
5.838 |
0.507 |
N(CH3)3 |
Trimethylamine |
7.649 |
7.076 |
0.573 |
As4 |
Arsenic tetramer |
17.868 |
17.293 |
0.575 |
P4 |
Phosphorus tetramer |
14.199 |
13.589 |
0.610 |
C10H8 |
naphthalene |
18.124 |
17.400 |
0.724 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.701 |
13.729 |
0.972 |
C10H8 |
Azulene |
20.086 |
15.520 |
4.566 |