species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.462 |
|
|
ClF3 |
Chlorine trifluoride |
3.943 |
7.483 |
-3.541 |
SiH3Cl |
chlorosilane |
6.209 |
9.113 |
-2.905 |
ClF3 |
Chlorine trifluoride |
4.621 |
7.483 |
-2.863 |
BeH2 |
beryllium dihydride |
2.951 |
4.340 |
-1.389 |
CH2CHCHCH2 |
1,3-Butadiene |
7.645 |
8.881 |
-1.236 |
PF3 |
Phosphorus trifluoride |
3.748 |
4.414 |
-0.666 |
CSe2 |
Carbon diselenide |
10.653 |
11.269 |
-0.616 |
C2H6O2S |
Dimethyl sulfone |
7.789 |
8.401 |
-0.612 |
HCCCl |
Chloroacetylene |
5.480 |
6.070 |
-0.590 |
BCl3 |
Borane, trichloro- |
8.149 |
8.700 |
-0.550 |
CS2 |
Carbon disulfide |
8.223 |
8.749 |
-0.525 |
CH3CH2CH2CN |
Butanenitrile |
7.884 |
8.400 |
-0.516 |
C5H8O |
Cyclopentanone |
8.767 |
9.250 |
-0.483 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.312 |
7.769 |
-0.458 |
SeF6 |
Selenium hexafluoride |
4.880 |
5.320 |
-0.440 |
C2H3Br |
vinyl bromide |
7.152 |
7.590 |
-0.438 |
CH3CH2Cl |
Ethyl chloride |
6.176 |
6.590 |
-0.414 |
BrCN |
Cyanogen bromide |
5.410 |
5.824 |
-0.414 |
C5H10O |
3-Pentanone |
9.522 |
9.930 |
-0.407 |
NH2CH2CH2CH3 |
1-Propanamine |
7.298 |
7.700 |
-0.401 |
C10H22 |
Decane |
18.702 |
19.100 |
-0.397 |
C2H4S |
Thiirane |
6.539 |
6.910 |
-0.371 |
C4H10O |
Methyl propyl ether |
8.489 |
8.860 |
-0.371 |
O3 |
Ozone |
2.722 |
3.079 |
-0.357 |
PBr3 |
Phosphorus tribromide |
14.033 |
14.380 |
-0.347 |
C2H3Cl |
Ethene, chloro- |
6.065 |
6.410 |
-0.346 |
PCl3 |
Phosphorus trichloride |
10.295 |
10.634 |
-0.339 |
CH3CH2COOH |
Propanoic Acid |
6.630 |
6.960 |
-0.330 |
C6H5CHO |
benzaldehyde |
12.474 |
12.800 |
-0.326 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.173 |
6.499 |
-0.326 |
AsCl3 |
Arsenous trichloride |
11.047 |
11.370 |
-0.323 |
CH2CHCHO |
Acrolein |
6.057 |
6.379 |
-0.323 |
CH3CH2NH2 |
Ethylamine |
5.552 |
5.870 |
-0.318 |
C3H6 |
Cyclopropane |
5.322 |
5.640 |
-0.318 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.189 |
6.499 |
-0.310 |
CH2Cl2 |
Methylene chloride |
6.353 |
6.659 |
-0.306 |
CH3CH(CH3)CH3 |
Isobutane |
7.709 |
8.009 |
-0.300 |
CH3CH2CHO |
Propanal |
6.060 |
6.350 |
-0.289 |
CH3SCH3 |
Dimethyl sulfide |
7.264 |
7.550 |
-0.286 |
GeF4 |
Germanium tetrafluoride |
3.765 |
4.050 |
-0.285 |
C2H4O |
Ethylene oxide |
4.154 |
4.431 |
-0.277 |
CH3CH2CH2CH3 |
Butane |
7.745 |
8.020 |
-0.274 |
CH3OCH3 |
Dimethyl ether |
4.890 |
5.160 |
-0.269 |
C6H12 |
hex-1-ene |
11.392 |
11.650 |
-0.258 |
CH3CH2OH |
Ethanol |
4.865 |
5.112 |
-0.247 |
CHCCH2CH3 |
1-Butyne |
7.164 |
7.410 |
-0.246 |
Si2H6 |
disilane |
9.172 |
9.410 |
-0.237 |
CH3COOH |
Acetic acid |
4.917 |
5.149 |
-0.233 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.826 |
8.049 |
-0.223 |
C2N2 |
Cyanogen |
4.796 |
5.015 |
-0.219 |
B2H6 |
Diborane |
4.905 |
5.115 |
-0.210 |
CH2CO |
Ketene |
4.190 |
4.400 |
-0.209 |
CH3CCH |
propyne |
5.343 |
5.550 |
-0.207 |
NO2 |
Nitrogen dioxide |
2.704 |
2.910 |
-0.206 |
SO2 |
Sulfur dioxide |
3.678 |
3.882 |
-0.205 |
CH2F2 |
Methane, difluoro- |
2.557 |
2.761 |
-0.204 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.766 |
7.969 |
-0.204 |
H2CO |
Formaldehyde |
2.569 |
2.770 |
-0.201 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.681 |
7.880 |
-0.200 |
AsH3 |
Arsine |
5.269 |
5.468 |
-0.199 |
CH3Br |
methyl bromide |
5.412 |
5.610 |
-0.198 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.204 |
8.401 |
-0.196 |
N2O |
Nitrous oxide |
2.813 |
2.998 |
-0.185 |
NF3 |
Nitrogen trifluoride |
2.630 |
2.810 |
-0.180 |
H2Se |
Hydrogen selenide |
4.591 |
4.770 |
-0.179 |
GeCl4 |
Germanium Tetrachloride |
12.313 |
12.490 |
-0.177 |
SiH4 |
Silane |
4.601 |
4.777 |
-0.177 |
HCOOC2H5 |
Ethyl formate |
6.706 |
6.880 |
-0.175 |
SO3 |
Sulfur trioxide |
4.125 |
4.297 |
-0.173 |
BF3 |
Borane, trifluoro- |
2.254 |
2.420 |
-0.166 |
C4H10O |
1-Butanol |
8.406 |
8.570 |
-0.163 |
C2H5CN |
ethyl cyanide |
6.080 |
6.240 |
-0.160 |
CH3COCH3 |
Acetone |
6.114 |
6.270 |
-0.156 |
C4H4O |
Furan |
7.079 |
7.230 |
-0.151 |
CCl2O |
Phosgene |
6.639 |
6.790 |
-0.151 |
CHF3 |
Methane, trifluoro- |
2.660 |
2.801 |
-0.141 |
CH2Br2 |
dibromomethane |
8.539 |
8.680 |
-0.141 |
C2H4 |
Ethylene |
4.048 |
4.188 |
-0.140 |
CH2CHCHO |
Acrolein |
6.239 |
6.379 |
-0.140 |
CH3OCHO |
methyl formate |
4.912 |
5.050 |
-0.138 |
CH3CH2SH |
ethanethiol |
7.242 |
7.380 |
-0.138 |
CH3OH |
Methyl alcohol |
3.072 |
3.210 |
-0.137 |
H2O |
Water |
1.366 |
1.501 |
-0.135 |
N2H4 |
Hydrazine |
3.327 |
3.460 |
-0.133 |
CHBr3 |
bromoform |
11.708 |
11.840 |
-0.132 |
CHFCl2 |
fluorodichloromethane |
6.480 |
6.611 |
-0.131 |
As4 |
Arsenic tetramer |
17.170 |
17.293 |
-0.123 |
CF3CHF2 |
pentafluoroethane |
4.501 |
4.623 |
-0.123 |
CH3NO2 |
Methane, nitro- |
4.678 |
4.800 |
-0.121 |
C4H8O2 |
Ethyl acetate |
8.500 |
8.620 |
-0.120 |
CH3CH2SH |
ethanethiol |
7.261 |
7.380 |
-0.119 |
HCN |
Hydrogen cyanide |
2.480 |
2.593 |
-0.114 |
Cl2CS |
Thiophosgene |
9.460 |
9.573 |
-0.113 |
SF6 |
Sulfur Hexafluoride |
4.377 |
4.490 |
-0.113 |
HCOOH |
Formic acid |
3.214 |
3.319 |
-0.106 |
CHONH2 |
formamide |
3.975 |
4.080 |
-0.104 |
CHONH2 |
formamide |
3.978 |
4.080 |
-0.102 |
CH2CHCH2CH3 |
1-Butene |
7.730 |
7.830 |
-0.100 |
F2SO |
Thionyl Fluoride |
3.832 |
3.927 |
-0.095 |
CH2CHCH3 |
Propene |
5.896 |
5.990 |
-0.094 |
O2 |
Oxygen diatomic |
1.478 |
1.562 |
-0.084 |
Cl2 |
Chlorine diatomic |
4.535 |
4.610 |
-0.075 |
C3H7OH |
1-Propanol |
6.595 |
6.670 |
-0.075 |
C10H8 |
naphthalene |
17.326 |
17.400 |
-0.074 |
C2H2 |
Acetylene |
3.413 |
3.487 |
-0.073 |
CH3Cl |
Methyl chloride |
4.345 |
4.416 |
-0.071 |
CF3Cl |
Methane, chlorotrifluoro- |
4.579 |
4.650 |
-0.071 |
C3H7OH |
1-Propanol |
6.600 |
6.670 |
-0.070 |
C2H6 |
Ethane |
4.157 |
4.226 |
-0.069 |
CH3F |
Methyl fluoride |
2.471 |
2.540 |
-0.069 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.602 |
6.670 |
-0.068 |
OCS |
Carbonyl sulfide |
5.023 |
5.090 |
-0.067 |
CH2ClCH2OH |
2-Chloroethanol |
6.814 |
6.880 |
-0.067 |
NH3 |
Ammonia |
2.046 |
2.103 |
-0.057 |
CH2FCl |
fluorochloromethane |
4.458 |
4.509 |
-0.051 |
HBr |
hydrogen bromide |
3.565 |
3.616 |
-0.051 |
CO |
Carbon monoxide |
1.906 |
1.953 |
-0.047 |
HCOOH |
Formic acid |
3.273 |
3.319 |
-0.047 |
CF3Br |
Bromotrifluoromethane |
5.608 |
5.650 |
-0.043 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
7.988 |
8.030 |
-0.042 |
O2 |
Oxygen diatomic |
1.523 |
1.562 |
-0.039 |
C3H6O3 |
1,3,5-Trioxane |
6.983 |
7.020 |
-0.036 |
C2H6 |
Ethane |
4.195 |
4.226 |
-0.032 |
CO2 |
Carbon dioxide |
2.476 |
2.507 |
-0.031 |
HF |
Hydrogen fluoride |
0.774 |
0.800 |
-0.026 |
NO |
Nitric oxide |
1.673 |
1.698 |
-0.025 |
C3H4N2 |
1H-Imidazole |
7.068 |
7.090 |
-0.022 |
C4H5N |
Pyrrole |
7.926 |
7.940 |
-0.014 |
H2S |
Hydrogen sulfide |
3.617 |
3.631 |
-0.014 |
CH3CONH2 |
Acetamide |
5.661 |
5.670 |
-0.009 |
C2H5Br |
Ethyl bromide |
7.280 |
7.280 |
-0.000 |
CH3NH2 |
methyl amine |
3.756 |
3.754 |
0.002 |
F2 |
Fluorine diatomic |
1.166 |
1.160 |
0.005 |
H2 |
Hydrogen diatomic |
0.795 |
0.787 |
0.008 |
CH4 |
Methane |
2.462 |
2.448 |
0.014 |
N2 |
Nitrogen diatomic |
1.733 |
1.710 |
0.023 |
CH3CN |
Acetonitrile |
4.303 |
4.280 |
0.023 |
H2+ |
Hydrogen cation |
0.493 |
0.469 |
0.023 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.189 |
8.161 |
0.029 |
HCl |
Hydrogen chloride |
2.549 |
2.515 |
0.035 |
C3H8 |
Propane |
5.968 |
5.921 |
0.047 |
C2H5F |
fluoroethane |
4.221 |
4.164 |
0.057 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.059 |
8.000 |
0.059 |
PF5 |
Phosphorus pentafluoride |
3.733 |
3.650 |
0.083 |
FCN |
Cyanogen fluoride |
2.649 |
2.550 |
0.099 |
CF2Cl2 |
difluorodichloromethane |
6.476 |
6.370 |
0.106 |
C6H6 |
Benzene |
10.067 |
9.959 |
0.108 |
CH3CHO |
Acetaldehyde |
4.391 |
4.278 |
0.113 |
CH3NHCH3 |
Dimethylamine |
5.570 |
5.447 |
0.123 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.011 |
17.886 |
0.125 |
Br2 |
Bromine diatomic |
6.615 |
6.431 |
0.184 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.033 |
7.830 |
0.203 |
CHCl3 |
Chloroform |
8.356 |
8.129 |
0.227 |
CH3SH |
Methanethiol |
5.417 |
5.186 |
0.231 |
BBr3 |
Boron tribromide |
11.597 |
11.351 |
0.246 |
CH2CCH2 |
allene |
5.942 |
5.690 |
0.252 |
PH3 |
Phosphine |
4.490 |
4.237 |
0.254 |
CCl4 |
Carbon tetrachloride |
10.293 |
10.002 |
0.291 |
N(CH3)3 |
Trimethylamine |
7.412 |
7.076 |
0.336 |
C4H2 |
Diacetylene |
7.154 |
6.811 |
0.343 |
C3F6 |
hexafluoropropene |
6.189 |
5.838 |
0.351 |
P |
Phosphorus atom |
3.998 |
3.630 |
0.368 |
CO |
Carbon monoxide |
2.356 |
1.953 |
0.403 |
GeH4 |
Germane |
5.224 |
4.770 |
0.454 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.553 |
13.729 |
0.824 |
C10H8 |
Azulene |
19.113 |
15.520 |
3.593 |
N2 |
Nitrogen diatomic |
8.554 |
1.710 |
6.844 |