species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.862 |
|
|
ClF3 |
Chlorine trifluoride |
4.280 |
7.483 |
-3.204 |
SiH3Cl |
chlorosilane |
6.401 |
9.113 |
-2.712 |
ClF3 |
Chlorine trifluoride |
4.870 |
7.483 |
-2.613 |
BeH2 |
beryllium dihydride |
3.069 |
4.340 |
-1.271 |
CH2CHCHCH2 |
1,3-Butadiene |
8.073 |
8.881 |
-0.808 |
CS2 |
Carbon disulfide |
8.123 |
8.749 |
-0.626 |
CSe2 |
Carbon diselenide |
10.673 |
11.269 |
-0.597 |
HCCCl |
Chloroacetylene |
5.484 |
6.070 |
-0.586 |
BCl3 |
Borane, trichloro- |
8.170 |
8.700 |
-0.530 |
BrCN |
Cyanogen bromide |
5.426 |
5.824 |
-0.398 |
O3 |
Ozone |
2.684 |
3.079 |
-0.396 |
CH2Cl2 |
Methylene chloride |
6.353 |
6.659 |
-0.306 |
HBr |
hydrogen bromide |
3.329 |
3.616 |
-0.287 |
H2Se |
Hydrogen selenide |
4.497 |
4.770 |
-0.273 |
N2O4 |
Dinitrogen tetroxide |
6.233 |
6.495 |
-0.262 |
CH3Br |
methyl bromide |
5.358 |
5.610 |
-0.252 |
C2H4S |
Thiirane |
6.686 |
6.910 |
-0.224 |
Cl2 |
Chlorine diatomic |
4.399 |
4.610 |
-0.211 |
CH3CH2CH2CN |
Butanenitrile |
8.200 |
8.400 |
-0.200 |
NO2 |
Nitrogen dioxide |
2.713 |
2.910 |
-0.197 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.306 |
6.499 |
-0.193 |
CH2Br2 |
dibromomethane |
8.487 |
8.680 |
-0.193 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.329 |
6.499 |
-0.171 |
AsH3 |
Arsine |
5.304 |
5.468 |
-0.164 |
N2O |
Nitrous oxide |
2.849 |
2.998 |
-0.148 |
PBr3 |
Phosphorus tribromide |
14.239 |
14.380 |
-0.141 |
C3H6 |
Cyclopropane |
5.512 |
5.640 |
-0.128 |
O2 |
Oxygen diatomic |
1.437 |
1.562 |
-0.125 |
Cl2CS |
Thiophosgene |
9.453 |
9.573 |
-0.119 |
CH2CO |
Ketene |
4.281 |
4.400 |
-0.119 |
H2CO |
Formaldehyde |
2.651 |
2.770 |
-0.119 |
C2H4O |
Ethylene oxide |
4.313 |
4.431 |
-0.118 |
CH2F2 |
Methane, difluoro- |
2.647 |
2.761 |
-0.113 |
OCS |
Carbonyl sulfide |
4.988 |
5.090 |
-0.102 |
H2O |
Water |
1.404 |
1.501 |
-0.097 |
CH3SCH3 |
Dimethyl sulfide |
7.461 |
7.550 |
-0.089 |
AsCl3 |
Arsenous trichloride |
11.282 |
11.370 |
-0.088 |
C5H8O |
Cyclopentanone |
9.164 |
9.250 |
-0.086 |
HCl |
Hydrogen chloride |
2.436 |
2.515 |
-0.079 |
O2 |
Oxygen diatomic |
1.484 |
1.562 |
-0.078 |
HCN |
Hydrogen cyanide |
2.519 |
2.593 |
-0.074 |
H2S |
Hydrogen sulfide |
3.559 |
3.631 |
-0.072 |
CH3Cl |
Methyl chloride |
4.346 |
4.416 |
-0.070 |
NF3 |
Nitrogen trifluoride |
2.748 |
2.810 |
-0.061 |
Br2 |
Bromine diatomic |
6.377 |
6.431 |
-0.055 |
NO |
Nitric oxide |
1.651 |
1.698 |
-0.047 |
C2N2 |
Cyanogen |
4.968 |
5.015 |
-0.047 |
NH2CH2CH2CH3 |
1-Propanamine |
7.655 |
7.700 |
-0.045 |
CHF3 |
Methane, trifluoro- |
2.759 |
2.801 |
-0.041 |
CH3CCH |
propyne |
5.511 |
5.550 |
-0.039 |
BF3 |
Borane, trifluoro- |
2.382 |
2.420 |
-0.038 |
HF |
Hydrogen fluoride |
0.765 |
0.800 |
-0.035 |
CH3CH2OH |
Ethanol |
5.078 |
5.112 |
-0.034 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.367 |
8.401 |
-0.034 |
F2 |
Fluorine diatomic |
1.133 |
1.160 |
-0.027 |
CH3CH2COOH |
Propanoic Acid |
6.934 |
6.960 |
-0.027 |
C2H2 |
Acetylene |
3.461 |
3.487 |
-0.026 |
CO |
Carbon monoxide |
1.928 |
1.953 |
-0.025 |
CH2CHCHO |
Acrolein |
6.354 |
6.379 |
-0.025 |
H2+ |
Hydrogen cation |
0.449 |
0.469 |
-0.021 |
CH3OCH3 |
Dimethyl ether |
5.144 |
5.160 |
-0.016 |
CO2 |
Carbon dioxide |
2.498 |
2.507 |
-0.009 |
C2H4 |
Ethylene |
4.180 |
4.188 |
-0.007 |
C2H6O2S |
Dimethyl sulfone |
8.394 |
8.401 |
-0.007 |
CF3Cl |
Methane, chlorotrifluoro- |
4.646 |
4.650 |
-0.004 |
CH3OH |
Methyl alcohol |
3.208 |
3.210 |
-0.001 |
CF3Br |
Bromotrifluoromethane |
5.650 |
5.650 |
0.000 |
SO2 |
Sulfur dioxide |
3.883 |
3.882 |
0.000 |
B2H6 |
Diborane |
5.117 |
5.115 |
0.001 |
CH3CH2CHO |
Propanal |
6.362 |
6.350 |
0.012 |
NH3 |
Ammonia |
2.117 |
2.103 |
0.014 |
N2H4 |
Hydrazine |
3.475 |
3.460 |
0.015 |
CH3F |
Methyl fluoride |
2.556 |
2.540 |
0.016 |
C5H10O |
3-Pentanone |
9.952 |
9.930 |
0.023 |
HCOOH |
Formic acid |
3.344 |
3.319 |
0.025 |
H2 |
Hydrogen diatomic |
0.814 |
0.787 |
0.027 |
CH3NO2 |
Methane, nitro- |
4.827 |
4.800 |
0.027 |
CH3CH2SH |
ethanethiol |
7.416 |
7.380 |
0.037 |
CHCCH2CH3 |
1-Butyne |
7.447 |
7.410 |
0.037 |
C4H10O |
Methyl propyl ether |
8.898 |
8.860 |
0.038 |
N2 |
Nitrogen diatomic |
1.754 |
1.710 |
0.044 |
SiH4 |
Silane |
4.831 |
4.777 |
0.053 |
C2H5CN |
ethyl cyanide |
6.294 |
6.240 |
0.054 |
CH3CH2CH2CH3 |
Butane |
8.077 |
8.020 |
0.057 |
CH3CH2SH |
ethanethiol |
7.460 |
7.380 |
0.080 |
C4H4O |
Furan |
7.313 |
7.230 |
0.083 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.135 |
8.049 |
0.086 |
CHONH2 |
formamide |
4.173 |
4.080 |
0.093 |
CHONH2 |
formamide |
4.173 |
4.080 |
0.094 |
GeF4 |
Germanium tetrafluoride |
4.144 |
4.050 |
0.094 |
Si2H6 |
disilane |
9.505 |
9.410 |
0.096 |
CF3CHF2 |
pentafluoroethane |
4.720 |
4.623 |
0.096 |
CH2ClCH2OH |
2-Chloroethanol |
6.977 |
6.880 |
0.097 |
CH4 |
Methane |
2.547 |
2.448 |
0.099 |
HCOOH |
Formic acid |
3.423 |
3.319 |
0.104 |
C2H5Br |
Ethyl bromide |
7.396 |
7.280 |
0.115 |
C2H6 |
Ethane |
4.344 |
4.226 |
0.118 |
CH3COCH3 |
Acetone |
6.395 |
6.270 |
0.125 |
C2H6 |
Ethane |
4.358 |
4.226 |
0.131 |
P |
Phosphorus atom |
3.771 |
3.630 |
0.141 |
CH2CHCH3 |
Propene |
6.138 |
5.990 |
0.148 |
CH2CHCHO |
Acrolein |
6.528 |
6.379 |
0.149 |
SO3 |
Sulfur trioxide |
4.449 |
4.297 |
0.151 |
CH3CN |
Acetonitrile |
4.436 |
4.280 |
0.156 |
CH3NH2 |
methyl amine |
3.912 |
3.754 |
0.159 |
HCOOC2H5 |
Ethyl formate |
7.048 |
6.880 |
0.168 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.174 |
8.000 |
0.173 |
CF2Cl2 |
difluorodichloromethane |
6.549 |
6.370 |
0.179 |
BBr3 |
Boron tribromide |
11.532 |
11.351 |
0.181 |
F2SO |
Thionyl Fluoride |
4.126 |
3.927 |
0.199 |
C4H10O |
1-Butanol |
8.777 |
8.570 |
0.208 |
C3H7OH |
1-Propanol |
6.880 |
6.670 |
0.210 |
C6H5CHO |
benzaldehyde |
13.032 |
12.800 |
0.232 |
CH2CHCH2CH3 |
1-Butene |
8.064 |
7.830 |
0.234 |
C6H12 |
hex-1-ene |
11.887 |
11.650 |
0.236 |
CHCl3 |
Chloroform |
8.393 |
8.129 |
0.264 |
C3H4N2 |
1H-Imidazole |
7.354 |
7.090 |
0.264 |
C4H5N |
Pyrrole |
8.210 |
7.940 |
0.270 |
C4H8O2 |
Ethyl acetate |
8.899 |
8.620 |
0.279 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.253 |
7.969 |
0.284 |
C3H8 |
Propane |
6.211 |
5.921 |
0.290 |
CH3SH |
Methanethiol |
5.484 |
5.186 |
0.297 |
CH3CHO |
Acetaldehyde |
4.603 |
4.278 |
0.325 |
SF6 |
Sulfur Hexafluoride |
4.818 |
4.490 |
0.328 |
C3H6O3 |
1,3,5-Trioxane |
7.358 |
7.020 |
0.338 |
PH3 |
Phosphine |
4.578 |
4.237 |
0.341 |
As4 |
Arsenic tetramer |
17.663 |
17.293 |
0.370 |
CCl4 |
Carbon tetrachloride |
10.391 |
10.002 |
0.388 |
PF5 |
Phosphorus pentafluoride |
4.066 |
3.650 |
0.416 |
C10H22 |
Decane |
19.542 |
19.100 |
0.442 |
C6H6 |
Benzene |
10.404 |
9.959 |
0.444 |
CH2CCH2 |
allene |
6.167 |
5.690 |
0.477 |
GeH4 |
Germane |
5.328 |
4.770 |
0.558 |
C4H2 |
Diacetylene |
7.451 |
6.811 |
0.640 |
C3F6 |
hexafluoropropene |
6.485 |
5.838 |
0.646 |
C10H8 |
naphthalene |
18.081 |
17.400 |
0.681 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.757 |
17.886 |
0.871 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.863 |
13.729 |
1.134 |
N2 |
Nitrogen diatomic |
2.872 |
1.710 |
1.162 |
C10H8 |
Azulene |
19.765 |
15.520 |
4.245 |