species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.732 |
|
|
N2 |
Nitrogen diatomic |
-2.436 |
1.710 |
-4.146 |
ClF3 |
Chlorine trifluoride |
4.232 |
7.483 |
-3.252 |
SiH3Cl |
chlorosilane |
6.175 |
9.113 |
-2.938 |
ClF3 |
Chlorine trifluoride |
4.614 |
7.483 |
-2.870 |
NO2 |
Nitrogen dioxide |
1.237 |
2.910 |
-1.673 |
BeH2 |
beryllium dihydride |
2.909 |
4.340 |
-1.432 |
O3 |
Ozone |
2.231 |
3.079 |
-0.848 |
HCCCl |
Chloroacetylene |
5.362 |
6.070 |
-0.708 |
BCl3 |
Borane, trichloro- |
7.999 |
8.700 |
-0.701 |
PBr3 |
Phosphorus tribromide |
13.748 |
14.380 |
-0.632 |
CH2Br2 |
dibromomethane |
8.162 |
8.680 |
-0.518 |
CH2Cl2 |
Methylene chloride |
6.163 |
6.659 |
-0.496 |
BrCN |
Cyanogen bromide |
5.344 |
5.824 |
-0.479 |
CH3Br |
methyl bromide |
5.207 |
5.610 |
-0.403 |
AsCl3 |
Arsenous trichloride |
10.970 |
11.370 |
-0.400 |
Cl2CS |
Thiophosgene |
9.194 |
9.573 |
-0.379 |
H2Se |
Hydrogen selenide |
4.398 |
4.770 |
-0.372 |
GeCl4 |
Germanium Tetrachloride |
12.125 |
12.490 |
-0.366 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.136 |
6.499 |
-0.363 |
CH3CH2CH2CN |
Butanenitrile |
8.041 |
8.400 |
-0.359 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.146 |
6.499 |
-0.354 |
C2H4S |
Thiirane |
6.601 |
6.910 |
-0.309 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.113 |
8.401 |
-0.288 |
CS2 |
Carbon disulfide |
8.462 |
8.749 |
-0.287 |
AsH3 |
Arsine |
5.185 |
5.468 |
-0.283 |
Cl2 |
Chlorine diatomic |
4.329 |
4.610 |
-0.281 |
O2 |
Oxygen diatomic |
1.285 |
1.562 |
-0.277 |
Si2H6 |
disilane |
9.150 |
9.410 |
-0.260 |
NO |
Nitric oxide |
1.441 |
1.698 |
-0.257 |
CH3SCH3 |
Dimethyl sulfide |
7.296 |
7.550 |
-0.254 |
O2 |
Oxygen diatomic |
1.309 |
1.562 |
-0.253 |
NH2CH2CH2CH3 |
1-Propanamine |
7.487 |
7.700 |
-0.212 |
CH3CCH |
propyne |
5.353 |
5.550 |
-0.197 |
C5H8O |
Cyclopentanone |
9.058 |
9.250 |
-0.192 |
CH2F2 |
Methane, difluoro- |
2.577 |
2.761 |
-0.184 |
C4H10O |
Methyl propyl ether |
8.676 |
8.860 |
-0.184 |
Br2 |
Bromine diatomic |
6.251 |
6.431 |
-0.180 |
C3H6 |
Cyclopropane |
5.462 |
5.640 |
-0.178 |
CH3Cl |
Methyl chloride |
4.241 |
4.416 |
-0.175 |
C5H10O |
3-Pentanone |
9.757 |
9.930 |
-0.173 |
CH2CHCHO |
Acrolein |
6.212 |
6.379 |
-0.167 |
H2CO |
Formaldehyde |
2.603 |
2.770 |
-0.166 |
CHCCH2CH3 |
1-Butyne |
7.246 |
7.410 |
-0.164 |
SiH4 |
Silane |
4.614 |
4.777 |
-0.164 |
CH3OCH3 |
Dimethyl ether |
5.003 |
5.160 |
-0.157 |
C2H4O |
Ethylene oxide |
4.276 |
4.431 |
-0.155 |
CH3CH2OH |
Ethanol |
4.965 |
5.112 |
-0.147 |
H2S |
Hydrogen sulfide |
3.485 |
3.631 |
-0.146 |
NF3 |
Nitrogen trifluoride |
2.666 |
2.810 |
-0.144 |
C2N2 |
Cyanogen |
4.873 |
5.015 |
-0.141 |
HCl |
Hydrogen chloride |
2.375 |
2.515 |
-0.139 |
CH3CH2SH |
ethanethiol |
7.249 |
7.380 |
-0.131 |
C2H5Br |
Ethyl bromide |
7.154 |
7.280 |
-0.126 |
CH3CH2CHO |
Propanal |
6.225 |
6.350 |
-0.125 |
H2O |
Water |
1.377 |
1.501 |
-0.124 |
B2H6 |
Diborane |
4.992 |
5.115 |
-0.124 |
CF3Cl |
Methane, chlorotrifluoro- |
4.526 |
4.650 |
-0.124 |
CH3CH2CH2CH3 |
Butane |
7.903 |
8.020 |
-0.116 |
CH3CH2COOH |
Propanoic Acid |
6.847 |
6.960 |
-0.114 |
GeF4 |
Germanium tetrafluoride |
3.937 |
4.050 |
-0.113 |
C2H6O2S |
Dimethyl sulfone |
8.288 |
8.401 |
-0.113 |
CHF3 |
Methane, trifluoro- |
2.694 |
2.801 |
-0.107 |
SeF6 |
Selenium hexafluoride |
5.214 |
5.320 |
-0.106 |
CH3CH2SH |
ethanethiol |
7.275 |
7.380 |
-0.105 |
HCN |
Hydrogen cyanide |
2.491 |
2.593 |
-0.102 |
C2H4 |
Ethylene |
4.086 |
4.188 |
-0.101 |
BBr3 |
Boron tribromide |
11.251 |
11.351 |
-0.100 |
C2H2 |
Acetylene |
3.392 |
3.487 |
-0.095 |
CSe2 |
Carbon diselenide |
11.179 |
11.269 |
-0.091 |
Ne |
Neon atom |
0.295 |
0.381 |
-0.086 |
F2 |
Fluorine diatomic |
1.081 |
1.160 |
-0.080 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.927 |
8.000 |
-0.073 |
CH2ClCH2OH |
2-Chloroethanol |
6.808 |
6.880 |
-0.072 |
CH3OH |
Methyl alcohol |
3.139 |
3.210 |
-0.071 |
P |
Phosphorus atom |
3.562 |
3.630 |
-0.068 |
C6H12 |
hex-1-ene |
11.582 |
11.650 |
-0.068 |
C2H5CN |
ethyl cyanide |
6.175 |
6.240 |
-0.065 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.988 |
8.049 |
-0.061 |
HF |
Hydrogen fluoride |
0.739 |
0.800 |
-0.061 |
CH3F |
Methyl fluoride |
2.491 |
2.540 |
-0.049 |
N2H4 |
Hydrazine |
3.414 |
3.460 |
-0.046 |
NH3 |
Ammonia |
2.078 |
2.103 |
-0.025 |
N2O |
Nitrous oxide |
2.978 |
2.998 |
-0.020 |
CH2CHCH3 |
Propene |
5.971 |
5.990 |
-0.019 |
CF2Cl2 |
difluorodichloromethane |
6.355 |
6.370 |
-0.016 |
H2 |
Hydrogen diatomic |
0.772 |
0.787 |
-0.016 |
CHCl3 |
Chloroform |
8.119 |
8.129 |
-0.011 |
CH2CO |
Ketene |
4.392 |
4.400 |
-0.008 |
CF3CHF2 |
pentafluoroethane |
4.616 |
4.623 |
-0.007 |
CH3COCH3 |
Acetone |
6.266 |
6.270 |
-0.003 |
CH2CHCHO |
Acrolein |
6.376 |
6.379 |
-0.003 |
CO |
Carbon monoxide |
1.959 |
1.953 |
0.006 |
HCOOH |
Formic acid |
3.335 |
3.319 |
0.015 |
C10H22 |
Decane |
19.115 |
19.100 |
0.016 |
CH2CHCH2CH3 |
1-Butene |
7.849 |
7.830 |
0.019 |
C4H10O |
1-Butanol |
8.591 |
8.570 |
0.021 |
N2 |
Nitrogen diatomic |
1.731 |
1.710 |
0.021 |
CH4 |
Methane |
2.482 |
2.448 |
0.034 |
C2H6 |
Ethane |
4.262 |
4.226 |
0.036 |
C4H4O |
Furan |
7.279 |
7.230 |
0.049 |
CH3NO2 |
Methane, nitro- |
4.851 |
4.800 |
0.051 |
CCl4 |
Carbon tetrachloride |
10.054 |
10.002 |
0.051 |
C3H7OH |
1-Propanol |
6.732 |
6.670 |
0.062 |
CH3CN |
Acetonitrile |
4.353 |
4.280 |
0.073 |
HCOOH |
Formic acid |
3.397 |
3.319 |
0.078 |
CH3NH2 |
methyl amine |
3.833 |
3.754 |
0.080 |
HCOOC2H5 |
Ethyl formate |
6.964 |
6.880 |
0.084 |
CHONH2 |
formamide |
4.170 |
4.080 |
0.090 |
CHONH2 |
formamide |
4.170 |
4.080 |
0.090 |
OCS |
Carbonyl sulfide |
5.182 |
5.090 |
0.092 |
CO |
Carbon monoxide |
2.045 |
1.953 |
0.092 |
H2+ |
Hydrogen cation |
0.562 |
0.469 |
0.093 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.083 |
7.969 |
0.114 |
CO2 |
Carbon dioxide |
2.635 |
2.507 |
0.127 |
C4H8O2 |
Ethyl acetate |
8.766 |
8.620 |
0.146 |
C3H8 |
Propane |
6.076 |
5.921 |
0.155 |
SO2 |
Sulfur dioxide |
4.046 |
3.882 |
0.163 |
C6H5CHO |
benzaldehyde |
12.972 |
12.800 |
0.172 |
SF6 |
Sulfur Hexafluoride |
4.665 |
4.490 |
0.175 |
CH3SH |
Methanethiol |
5.371 |
5.186 |
0.184 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.081 |
17.886 |
0.196 |
C3H6O3 |
1,3,5-Trioxane |
7.216 |
7.020 |
0.197 |
CH3CHO |
Acetaldehyde |
4.494 |
4.278 |
0.216 |
F2SO |
Thionyl Fluoride |
4.168 |
3.927 |
0.241 |
PH3 |
Phosphine |
4.478 |
4.237 |
0.241 |
C3H4N2 |
1H-Imidazole |
7.355 |
7.090 |
0.265 |
GeH4 |
Germane |
5.053 |
4.770 |
0.283 |
C4H5N |
Pyrrole |
8.228 |
7.940 |
0.288 |
PF5 |
Phosphorus pentafluoride |
3.957 |
3.650 |
0.307 |
CH2CCH2 |
allene |
6.014 |
5.690 |
0.324 |
SO3 |
Sulfur trioxide |
4.647 |
4.297 |
0.349 |
C4H2 |
Diacetylene |
7.206 |
6.811 |
0.395 |
C6H6 |
Benzene |
10.438 |
9.959 |
0.478 |
C3F6 |
hexafluoropropene |
6.334 |
5.838 |
0.496 |
As4 |
Arsenic tetramer |
17.850 |
17.293 |
0.557 |
Li |
Lithium atom |
24.953 |
24.330 |
0.623 |
C10H8 |
naphthalene |
18.078 |
17.400 |
0.678 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.672 |
13.729 |
0.943 |
C10H8 |
Azulene |
20.030 |
15.520 |
4.510 |