species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.270 |
|
|
ClF3 |
Chlorine trifluoride |
4.491 |
7.483 |
-2.992 |
SiH3Cl |
chlorosilane |
6.660 |
9.113 |
-2.453 |
ClF3 |
Chlorine trifluoride |
5.059 |
7.483 |
-2.424 |
BeH2 |
beryllium dihydride |
3.233 |
4.340 |
-1.108 |
CH2CHCHCH2 |
1,3-Butadiene |
8.206 |
8.881 |
-0.675 |
CS2 |
Carbon disulfide |
8.306 |
8.749 |
-0.443 |
HCCCl |
Chloroacetylene |
5.729 |
6.070 |
-0.341 |
CSe2 |
Carbon diselenide |
10.966 |
11.269 |
-0.303 |
O3 |
Ozone |
2.847 |
3.079 |
-0.233 |
PF3 |
Phosphorus trifluoride |
4.185 |
4.414 |
-0.229 |
CH2CHCHCH2 |
1,3-Butadiene |
8.738 |
8.881 |
-0.143 |
C2H3Br |
vinyl bromide |
7.501 |
7.590 |
-0.089 |
BCl3 |
Borane, trichloro- |
8.614 |
8.700 |
-0.086 |
BrCN |
Cyanogen bromide |
5.746 |
5.824 |
-0.078 |
C2H3Cl |
Ethene, chloro- |
6.344 |
6.410 |
-0.067 |
NO2 |
Nitrogen dioxide |
2.864 |
2.910 |
-0.047 |
C2H4S |
Thiirane |
6.868 |
6.910 |
-0.042 |
CH3CH2Cl |
Ethyl chloride |
6.551 |
6.590 |
-0.038 |
N2O |
Nitrous oxide |
2.966 |
2.998 |
-0.032 |
H2+ |
Hydrogen cation |
0.452 |
0.469 |
-0.017 |
C3H6 |
Cyclopropane |
5.642 |
5.640 |
0.002 |
Ne |
Neon atom |
0.390 |
0.381 |
0.009 |
CH2CO |
Ketene |
4.417 |
4.400 |
0.018 |
HCN |
Hydrogen cyanide |
2.613 |
2.593 |
0.020 |
CH2Cl2 |
Methylene chloride |
6.694 |
6.659 |
0.034 |
Cl2 |
Chlorine diatomic |
4.647 |
4.610 |
0.037 |
O2 |
Oxygen diatomic |
1.598 |
1.562 |
0.037 |
H2CO |
Formaldehyde |
2.811 |
2.770 |
0.041 |
H2O |
Water |
1.548 |
1.501 |
0.047 |
C2H4O |
Ethylene oxide |
4.479 |
4.431 |
0.049 |
AsH3 |
Arsine |
5.523 |
5.468 |
0.055 |
H2Se |
Hydrogen selenide |
4.827 |
4.770 |
0.057 |
CH3Br |
methyl bromide |
5.667 |
5.610 |
0.057 |
C2H4 |
Ethylene |
4.245 |
4.188 |
0.057 |
HD |
Deuterium hydride |
0.853 |
0.791 |
0.062 |
H2 |
Hydrogen diatomic |
0.853 |
0.787 |
0.065 |
D2 |
Deuterium diatomic |
0.853 |
0.783 |
0.069 |
CO |
Carbon monoxide |
2.026 |
1.953 |
0.073 |
C2H2 |
Acetylene |
3.563 |
3.487 |
0.076 |
CH3CH2CH2CN |
Butanenitrile |
8.478 |
8.400 |
0.078 |
HBr |
hydrogen bromide |
3.695 |
3.616 |
0.080 |
CH2F2 |
Methane, difluoro- |
2.841 |
2.761 |
0.081 |
OCS |
Carbonyl sulfide |
5.171 |
5.090 |
0.081 |
HF |
Hydrogen fluoride |
0.882 |
0.800 |
0.082 |
NO |
Nitric oxide |
1.785 |
1.698 |
0.087 |
F2 |
Fluorine diatomic |
1.256 |
1.160 |
0.095 |
N2 |
Nitrogen diatomic |
1.816 |
1.710 |
0.106 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.608 |
6.499 |
0.109 |
B2H6 |
Diborane |
5.228 |
5.115 |
0.112 |
SO2 |
Sulfur dioxide |
4.010 |
3.882 |
0.127 |
CH3Cl |
Methyl chloride |
4.549 |
4.416 |
0.133 |
CH3CCH |
propyne |
5.685 |
5.550 |
0.135 |
N2O4 |
Dinitrogen tetroxide |
6.631 |
6.495 |
0.136 |
C2N2 |
Cyanogen |
5.154 |
5.015 |
0.139 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.639 |
6.499 |
0.139 |
HCl |
Hydrogen chloride |
2.656 |
2.515 |
0.141 |
CO2 |
Carbon dioxide |
2.648 |
2.507 |
0.141 |
CH3SCH3 |
Dimethyl sulfide |
7.699 |
7.550 |
0.149 |
CH3F |
Methyl fluoride |
2.695 |
2.540 |
0.155 |
CH3OH |
Methyl alcohol |
3.372 |
3.210 |
0.163 |
BF3 |
Borane, trifluoro- |
2.584 |
2.420 |
0.164 |
H2S |
Hydrogen sulfide |
3.797 |
3.631 |
0.166 |
CH4 |
Methane |
2.621 |
2.448 |
0.173 |
NH3 |
Ammonia |
2.280 |
2.103 |
0.177 |
C2H6O2S |
Dimethyl sulfone |
8.579 |
8.401 |
0.179 |
CH2CHCHO |
Acrolein |
6.559 |
6.379 |
0.180 |
CH3CH2OH |
Ethanol |
5.304 |
5.112 |
0.192 |
CHF3 |
Methane, trifluoro- |
2.996 |
2.801 |
0.195 |
NF3 |
Nitrogen trifluoride |
3.017 |
2.810 |
0.207 |
PCl3 |
Phosphorus trichloride |
10.850 |
10.634 |
0.216 |
CH3OCH3 |
Dimethyl ether |
5.382 |
5.160 |
0.222 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.996 |
7.769 |
0.227 |
C2H6 |
Ethane |
4.456 |
4.226 |
0.230 |
SiH4 |
Silane |
5.008 |
4.777 |
0.230 |
N2H4 |
Hydrazine |
3.692 |
3.460 |
0.232 |
CH3CH2NH2 |
Ethylamine |
6.105 |
5.870 |
0.236 |
CCl2O |
Phosgene |
7.028 |
6.790 |
0.238 |
C4H4O |
Furan |
7.469 |
7.230 |
0.239 |
CH2FCl |
fluorochloromethane |
4.754 |
4.509 |
0.244 |
C2H6 |
Ethane |
4.478 |
4.226 |
0.252 |
C5H8O |
Cyclopentanone |
9.503 |
9.250 |
0.253 |
HCOOH |
Formic acid |
3.577 |
3.319 |
0.258 |
CH3NO2 |
Methane, nitro- |
5.058 |
4.800 |
0.259 |
C2H5CN |
ethyl cyanide |
6.499 |
6.240 |
0.259 |
CHCCH2CH3 |
1-Butyne |
7.675 |
7.410 |
0.265 |
CH3COOH |
Acetic acid |
5.417 |
5.149 |
0.268 |
NH2CH2CH2CH3 |
1-Propanamine |
7.969 |
7.700 |
0.269 |
SO3 |
Sulfur trioxide |
4.569 |
4.297 |
0.272 |
CHFCl2 |
fluorodichloromethane |
6.882 |
6.611 |
0.272 |
CH2CHCH3 |
Propene |
6.264 |
5.990 |
0.275 |
CH3CH2SH |
ethanethiol |
7.676 |
7.380 |
0.296 |
CH3CH2CHO |
Propanal |
6.647 |
6.350 |
0.297 |
CH3CH2COOH |
Propanoic Acid |
7.263 |
6.960 |
0.303 |
FCN |
Cyanogen fluoride |
2.856 |
2.550 |
0.306 |
CH3CH2CH2CH3 |
Butane |
8.330 |
8.020 |
0.310 |
CH3CH(CH3)CH3 |
Isobutane |
8.321 |
8.009 |
0.312 |
Cl2CS |
Thiophosgene |
9.885 |
9.573 |
0.312 |
CH3CN |
Acetonitrile |
4.592 |
4.280 |
0.313 |
C2H6O2 |
1,2-Ethanediol |
6.034 |
5.710 |
0.324 |
CF3Cl |
Methane, chlorotrifluoro- |
4.986 |
4.650 |
0.336 |
CH3NH2 |
methyl amine |
4.097 |
3.754 |
0.343 |
CH3CH2SH |
ethanethiol |
7.723 |
7.380 |
0.344 |
CH2CHCHO |
Acrolein |
6.725 |
6.379 |
0.345 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.395 |
8.049 |
0.346 |
AsCl3 |
Arsenous trichloride |
11.717 |
11.370 |
0.346 |
P4 |
Phosphorus tetramer |
13.937 |
13.589 |
0.348 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
8.232 |
7.880 |
0.352 |
CH2Br2 |
dibromomethane |
9.034 |
8.680 |
0.354 |
CH3OCHO |
methyl formate |
5.406 |
5.050 |
0.356 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.388 |
8.030 |
0.358 |
HCOOH |
Formic acid |
3.678 |
3.319 |
0.359 |
F2SO |
Thionyl Fluoride |
4.297 |
3.927 |
0.370 |
CHONH2 |
formamide |
4.471 |
4.080 |
0.392 |
CHONH2 |
formamide |
4.472 |
4.080 |
0.392 |
Br2 |
Bromine diatomic |
6.828 |
6.431 |
0.397 |
C4H10O |
Methyl propyl ether |
9.266 |
8.860 |
0.406 |
Si2H6 |
disilane |
9.820 |
9.410 |
0.410 |
P |
Phosphorus atom |
4.041 |
3.630 |
0.411 |
C2H8N2 |
Ethylenediamine |
7.611 |
7.200 |
0.411 |
C5H10O |
3-Pentanone |
10.341 |
9.930 |
0.411 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.812 |
8.401 |
0.412 |
CH3COCH3 |
Acetone |
6.686 |
6.270 |
0.417 |
C4H5N |
Pyrrole |
8.360 |
7.940 |
0.421 |
CH2ClCH2OH |
2-Chloroethanol |
7.301 |
6.880 |
0.421 |
CH2CHCH2CH3 |
1-Butene |
8.256 |
7.830 |
0.426 |
C2H5F |
fluoroethane |
4.592 |
4.164 |
0.428 |
CH3CCCH3 |
2-Butyne |
7.913 |
7.480 |
0.432 |
GeF4 |
Germanium tetrafluoride |
4.484 |
4.050 |
0.434 |
CF3Br |
Bromotrifluoromethane |
6.100 |
5.650 |
0.450 |
C2H5Br |
Ethyl bromide |
7.730 |
7.280 |
0.450 |
CF3CHF2 |
pentafluoroethane |
5.073 |
4.623 |
0.450 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.341 |
7.880 |
0.460 |
C3H8 |
Propane |
6.397 |
5.921 |
0.476 |
CHF2Cl |
difluorochloromethane |
4.922 |
4.440 |
0.483 |
C3H4N2 |
1H-Imidazole |
7.575 |
7.090 |
0.486 |
C3H7OH |
1-Propanol |
7.159 |
6.670 |
0.489 |
HCOOC2H5 |
Ethyl formate |
7.371 |
6.880 |
0.491 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.650 |
8.150 |
0.500 |
PH3 |
Phosphine |
4.743 |
4.237 |
0.507 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.669 |
8.161 |
0.508 |
CH3SH |
Methanethiol |
5.697 |
5.186 |
0.511 |
PBr3 |
Phosphorus tribromide |
14.897 |
14.380 |
0.517 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.528 |
8.000 |
0.528 |
C3H7OH |
1-Propanol |
7.217 |
6.670 |
0.548 |
CHBr3 |
bromoform |
12.396 |
11.840 |
0.556 |
C6H6 |
Benzene |
10.517 |
9.959 |
0.557 |
CH2CCH2 |
allene |
6.249 |
5.690 |
0.559 |
C6H5CHO |
benzaldehyde |
13.359 |
12.800 |
0.559 |
C4H10O |
1-Butanol |
9.131 |
8.570 |
0.561 |
SF6 |
Sulfur Hexafluoride |
5.052 |
4.490 |
0.562 |
CH3CHOHCH3 |
Isopropyl alcohol |
7.234 |
6.670 |
0.564 |
CH3CHO |
Acetaldehyde |
4.845 |
4.278 |
0.567 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.545 |
7.969 |
0.575 |
C6H12 |
hex-1-ene |
12.232 |
11.650 |
0.582 |
CF2Cl2 |
difluorodichloromethane |
6.961 |
6.370 |
0.590 |
As4 |
Arsenic tetramer |
17.891 |
17.293 |
0.598 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.432 |
7.830 |
0.602 |
CH3CONH2 |
Acetamide |
6.284 |
5.670 |
0.615 |
PF5 |
Phosphorus pentafluoride |
4.310 |
3.650 |
0.660 |
C4H8O2 |
Ethyl acetate |
9.283 |
8.620 |
0.663 |
CH3NHCH3 |
Dimethylamine |
6.113 |
5.447 |
0.666 |
GeCl4 |
Germanium Tetrachloride |
13.177 |
12.490 |
0.686 |
C3H6O3 |
1,3,5-Trioxane |
7.729 |
7.020 |
0.710 |
CHCl3 |
Chloroform |
8.843 |
8.129 |
0.713 |
CO |
Carbon monoxide |
2.690 |
1.953 |
0.737 |
GeH4 |
Germane |
5.509 |
4.770 |
0.739 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.797 |
8.000 |
0.796 |
N2 |
Nitrogen diatomic |
2.508 |
1.710 |
0.798 |
C4H2 |
Diacetylene |
7.686 |
6.811 |
0.876 |
BBr3 |
Boron tribromide |
12.245 |
11.351 |
0.894 |
CCl4 |
Carbon tetrachloride |
10.905 |
10.002 |
0.902 |
C10H8 |
naphthalene |
18.350 |
17.400 |
0.950 |
C3F6 |
hexafluoropropene |
6.926 |
5.838 |
1.088 |
C3H5Cl |
1-Propene, 3-chloro- |
8.508 |
7.400 |
1.107 |
C10H22 |
Decane |
20.244 |
19.100 |
1.145 |
N(CH3)3 |
Trimethylamine |
8.225 |
7.076 |
1.150 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
19.399 |
17.886 |
1.513 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.331 |
13.729 |
1.602 |
C10H8 |
Azulene |
19.893 |
15.520 |
4.373 |