species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.684 |
|
|
ClF3 |
Chlorine trifluoride |
4.232 |
7.483 |
-3.252 |
SiH3Cl |
chlorosilane |
6.269 |
9.113 |
-2.844 |
ClF3 |
Chlorine trifluoride |
4.917 |
7.483 |
-2.567 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
8.075 |
10.000 |
-1.925 |
N2 |
Nitrogen diatomic |
0.127 |
1.710 |
-1.583 |
BeH2 |
beryllium dihydride |
2.951 |
4.340 |
-1.389 |
CH2CHCHCH2 |
1,3-Butadiene |
7.803 |
8.881 |
-1.078 |
C5H12 |
Propane, 2,2-dimethyl- |
9.622 |
10.240 |
-0.617 |
HCCCl |
Chloroacetylene |
5.503 |
6.070 |
-0.566 |
CH2CHCHCH2 |
1,3-Butadiene |
8.339 |
8.881 |
-0.541 |
PF3 |
Phosphorus trifluoride |
3.898 |
4.414 |
-0.516 |
C6H12 |
Cyclohexane |
10.493 |
11.000 |
-0.507 |
BCl3 |
Borane, trichloro- |
8.248 |
8.700 |
-0.452 |
CS2 |
Carbon disulfide |
8.339 |
8.749 |
-0.410 |
CH3CHBrCH3 |
i-propyl bromide |
9.196 |
9.600 |
-0.404 |
C2H3Br |
vinyl bromide |
7.187 |
7.590 |
-0.403 |
CH3CH2CH2CN |
Butanenitrile |
8.000 |
8.400 |
-0.400 |
C5H10 |
Cyclopentane |
8.777 |
9.170 |
-0.393 |
CH3CH2Cl |
Ethyl chloride |
6.231 |
6.590 |
-0.359 |
O3 |
Ozone |
2.728 |
3.079 |
-0.351 |
C2H6O2S |
Dimethyl sulfone |
8.052 |
8.401 |
-0.348 |
C6H10O |
cyclohexanone |
10.717 |
11.061 |
-0.344 |
C2H3Cl |
Ethene, chloro- |
6.092 |
6.410 |
-0.318 |
BrCN |
Cyanogen bromide |
5.507 |
5.824 |
-0.316 |
CH3CH(NH2)CH3 |
2-Propanamine |
7.472 |
7.769 |
-0.297 |
C6H15N |
triethylamine |
13.090 |
13.380 |
-0.289 |
CSe2 |
Carbon diselenide |
10.986 |
11.269 |
-0.284 |
C5H8O |
Cyclopentanone |
8.969 |
9.250 |
-0.280 |
C2H4S |
Thiirane |
6.641 |
6.910 |
-0.269 |
C3H6 |
Cyclopropane |
5.384 |
5.640 |
-0.256 |
CH3CH2CH2CH3 |
Butane |
7.764 |
8.020 |
-0.256 |
Si2H6 |
disilane |
9.156 |
9.410 |
-0.254 |
CH2Cl2 |
Methylene chloride |
6.410 |
6.659 |
-0.250 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.254 |
6.499 |
-0.245 |
NH2CH2CH2CH3 |
1-Propanamine |
7.458 |
7.700 |
-0.242 |
C4H10O |
Methyl propyl ether |
8.619 |
8.860 |
-0.241 |
C5H10O |
3-Pentanone |
9.699 |
9.930 |
-0.231 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.269 |
6.499 |
-0.230 |
CH3COCH2CH3 |
2-Butanone |
7.969 |
8.190 |
-0.221 |
CH3CH2NH2 |
Ethylamine |
5.659 |
5.870 |
-0.210 |
PCl3 |
Phosphorus trichloride |
10.424 |
10.634 |
-0.210 |
C5H12 |
Pentane |
9.673 |
9.879 |
-0.207 |
C4H10O |
Methyl propyl ether |
8.654 |
8.860 |
-0.206 |
CH3SCH3 |
Dimethyl sulfide |
7.344 |
7.550 |
-0.206 |
AsH3 |
Arsine |
5.264 |
5.468 |
-0.204 |
C4H8O |
Furan, tetrahydro- |
7.676 |
7.880 |
-0.204 |
B2H6 |
Diborane |
4.916 |
5.115 |
-0.199 |
CH3CH2NH2 |
Ethylamine |
5.684 |
5.870 |
-0.185 |
C4H8O |
Furan, tetrahydro- |
7.696 |
7.880 |
-0.185 |
C2H4O |
Ethylene oxide |
4.246 |
4.431 |
-0.185 |
CH3CCH |
propyne |
5.377 |
5.550 |
-0.173 |
CH3CH2CH2CH3 |
Butane |
7.847 |
8.020 |
-0.173 |
CH3CH(CH3)CH3 |
Isobutane |
7.837 |
8.009 |
-0.173 |
CHCCH2CH3 |
1-Butyne |
7.239 |
7.410 |
-0.171 |
CH2CHCHO |
Acrolein |
6.219 |
6.379 |
-0.160 |
CH3Br |
methyl bromide |
5.451 |
5.610 |
-0.159 |
C5H12O |
Propane, 1-ethoxy- |
10.529 |
10.680 |
-0.151 |
H2Se |
Hydrogen selenide |
4.622 |
4.770 |
-0.148 |
CH3CH2COOH |
Propanoic Acid |
6.813 |
6.960 |
-0.147 |
CH3CH2OH |
Ethanol |
4.965 |
5.112 |
-0.147 |
CH3OCH3 |
Dimethyl ether |
5.013 |
5.160 |
-0.146 |
C5H10O |
2-Pentanone |
9.792 |
9.930 |
-0.138 |
PBr3 |
Phosphorus tribromide |
14.245 |
14.380 |
-0.135 |
CH3CH2CHO |
Propanal |
6.215 |
6.350 |
-0.134 |
AsCl3 |
Arsenous trichloride |
11.236 |
11.370 |
-0.134 |
CH2F2 |
Methane, difluoro- |
2.631 |
2.761 |
-0.129 |
NO2 |
Nitrogen dioxide |
2.782 |
2.910 |
-0.128 |
SiH4 |
Silane |
4.651 |
4.777 |
-0.127 |
H2CO |
Formaldehyde |
2.647 |
2.770 |
-0.123 |
C2H8N2 |
Ethylenediamine |
7.080 |
7.200 |
-0.120 |
C6H12 |
hex-1-ene |
11.537 |
11.650 |
-0.113 |
C2H4 |
Ethylene |
4.082 |
4.188 |
-0.106 |
C2N2 |
Cyanogen |
4.911 |
5.015 |
-0.104 |
CH2CO |
Ketene |
4.304 |
4.400 |
-0.096 |
C2H4 |
Ethylene |
4.095 |
4.188 |
-0.092 |
CH3CCCH3 |
2-Butyne |
7.391 |
7.480 |
-0.090 |
C2H5CN |
ethyl cyanide |
6.151 |
6.240 |
-0.090 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.796 |
7.880 |
-0.084 |
HCN |
Hydrogen cyanide |
2.511 |
2.593 |
-0.082 |
N2O |
Nitrous oxide |
2.916 |
2.998 |
-0.082 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.323 |
8.401 |
-0.078 |
CHBr3 |
bromoform |
11.764 |
11.840 |
-0.076 |
CHFCl2 |
fluorodichloromethane |
6.534 |
6.611 |
-0.076 |
CH3CH2SH |
ethanethiol |
7.309 |
7.380 |
-0.071 |
C5H5N |
Pyridine |
9.423 |
9.493 |
-0.071 |
SeF6 |
Selenium hexafluoride |
5.249 |
5.320 |
-0.071 |
CH3COOH |
Acetic acid |
5.080 |
5.149 |
-0.070 |
C3H8O2 |
Methane, dimethoxy- |
7.631 |
7.700 |
-0.069 |
CH2Br2 |
dibromomethane |
8.616 |
8.680 |
-0.064 |
H2O |
Water |
1.437 |
1.501 |
-0.064 |
HBr |
hydrogen bromide |
3.553 |
3.616 |
-0.062 |
C4H6O2 |
2,3-Butanedione |
8.142 |
8.201 |
-0.059 |
C3H7NO |
dimethylformamide |
7.751 |
7.809 |
-0.058 |
TiCl4 |
Titanium tetrachloride |
14.943 |
15.001 |
-0.058 |
C2H2 |
Acetylene |
3.429 |
3.487 |
-0.058 |
O2 |
Oxygen diatomic |
1.506 |
1.562 |
-0.056 |
N2O4 |
Dinitrogen tetroxide |
6.439 |
6.495 |
-0.056 |
Cl2 |
Chlorine diatomic |
4.556 |
4.610 |
-0.054 |
CH3OH |
Methyl alcohol |
3.158 |
3.210 |
-0.052 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.828 |
9.879 |
-0.052 |
BF3 |
Borane, trifluoro- |
2.376 |
2.420 |
-0.044 |
CH3Cl |
Methyl chloride |
4.376 |
4.416 |
-0.040 |
CHF3 |
Methane, trifluoro- |
2.762 |
2.801 |
-0.039 |
Cl2CS |
Thiophosgene |
9.535 |
9.573 |
-0.038 |
CCl2O |
Phosgene |
6.754 |
6.790 |
-0.036 |
C4H10O |
1-Butanol |
8.534 |
8.570 |
-0.035 |
H2+ |
Hydrogen cation |
0.435 |
0.469 |
-0.035 |
C4H4O |
Furan |
7.200 |
7.230 |
-0.030 |
CH2CHCH3 |
Propene |
5.961 |
5.990 |
-0.029 |
CCl3CHO |
trichloroacetaldehyde |
10.473 |
10.500 |
-0.028 |
NF3 |
Nitrogen trifluoride |
2.784 |
2.810 |
-0.026 |
O2 |
Oxygen diatomic |
1.539 |
1.562 |
-0.023 |
CH3COCH3 |
Acetone |
6.247 |
6.270 |
-0.022 |
CH3COCH3 |
Acetone |
6.248 |
6.270 |
-0.022 |
C6H5CHO |
benzaldehyde |
12.779 |
12.800 |
-0.021 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.861 |
7.880 |
-0.019 |
CH3F |
Methyl fluoride |
2.522 |
2.540 |
-0.018 |
N2H4 |
Hydrazine |
3.444 |
3.460 |
-0.016 |
GeF4 |
Germanium tetrafluoride |
4.037 |
4.050 |
-0.013 |
C4H10O |
Ethoxy ethane |
8.716 |
8.730 |
-0.013 |
GeCl4 |
Germanium Tetrachloride |
12.479 |
12.490 |
-0.011 |
C4H10O |
1-Butanol |
8.558 |
8.570 |
-0.011 |
CHOCHCHCH3 |
2-Butenal |
8.490 |
8.500 |
-0.010 |
CH2CHCH2CH3 |
1-Butene |
7.825 |
7.830 |
-0.005 |
C2H6 |
Ethane |
4.222 |
4.226 |
-0.004 |
C3H7OC3H7 |
di-n-propyl ether |
12.216 |
12.219 |
-0.003 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.546 |
4.549 |
-0.003 |
CH2FCl |
fluorochloromethane |
4.510 |
4.509 |
0.001 |
NO |
Nitric oxide |
1.699 |
1.698 |
0.001 |
C8H18 |
Octane |
15.241 |
15.239 |
0.001 |
CO |
Carbon monoxide |
1.954 |
1.953 |
0.001 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.262 |
10.260 |
0.002 |
C7H16 |
heptane |
13.373 |
13.371 |
0.002 |
HD |
Deuterium hydride |
0.798 |
0.791 |
0.007 |
SO2 |
Sulfur dioxide |
3.891 |
3.882 |
0.009 |
C3H4N2 |
1H-Pyrazole |
7.239 |
7.230 |
0.009 |
H2 |
Hydrogen diatomic |
0.798 |
0.787 |
0.010 |
C2H6 |
Ethane |
4.238 |
4.226 |
0.011 |
D2 |
Deuterium diatomic |
0.798 |
0.783 |
0.014 |
HF |
Hydrogen fluoride |
0.816 |
0.800 |
0.016 |
CH3NO2 |
Methane, nitro- |
4.817 |
4.800 |
0.017 |
CH2CHCHO |
Acrolein |
6.396 |
6.379 |
0.017 |
CH3NO2 |
Methane, nitro- |
4.817 |
4.800 |
0.017 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.049 |
8.030 |
0.018 |
H2S |
Hydrogen sulfide |
3.653 |
3.631 |
0.023 |
NH3 |
Ammonia |
2.128 |
2.103 |
0.025 |
CH3OCHO |
methyl formate |
5.077 |
5.050 |
0.027 |
CH2CHCH2CH2CH3 |
1-pentene |
9.677 |
9.650 |
0.027 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.427 |
4.400 |
0.028 |
CH4 |
Methane |
2.480 |
2.448 |
0.032 |
CF4 |
Carbon tetrafluoride |
2.856 |
2.824 |
0.032 |
HCOOH |
Formic acid |
3.352 |
3.319 |
0.032 |
CF3Cl |
Methane, chlorotrifluoro- |
4.686 |
4.650 |
0.036 |
CH3COOCH3 |
methyl acetate |
6.847 |
6.811 |
0.037 |
CH2ClCH2OH |
2-Chloroethanol |
6.918 |
6.880 |
0.037 |
OCS |
Carbonyl sulfide |
5.129 |
5.090 |
0.039 |
HCOOC2H5 |
Ethyl formate |
6.919 |
6.880 |
0.039 |
N2 |
Nitrogen diatomic |
1.750 |
1.710 |
0.040 |
C3H7OH |
1-Propanol |
6.712 |
6.670 |
0.042 |
HCl |
Hydrogen chloride |
2.561 |
2.515 |
0.047 |
F2 |
Fluorine diatomic |
1.214 |
1.160 |
0.054 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.027 |
7.969 |
0.058 |
CF3CHF2 |
pentafluoroethane |
4.687 |
4.623 |
0.063 |
C2H5Br |
Ethyl bromide |
7.345 |
7.280 |
0.065 |
SiF4 |
Silicon tetrafluoride |
3.384 |
3.319 |
0.065 |
C3H7OH |
1-Propanol |
6.739 |
6.670 |
0.069 |
CF3Br |
Bromotrifluoromethane |
5.724 |
5.650 |
0.073 |
CH3CN |
Acetonitrile |
4.354 |
4.280 |
0.074 |
CO2 |
Carbon dioxide |
2.582 |
2.507 |
0.074 |
C4H8O2 |
Ethyl acetate |
8.697 |
8.620 |
0.077 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.245 |
8.161 |
0.085 |
SO3 |
Sulfur trioxide |
4.385 |
4.297 |
0.088 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.758 |
6.670 |
0.088 |
CHONH2 |
formamide |
4.168 |
4.080 |
0.089 |
CH3NH2 |
methyl amine |
3.843 |
3.754 |
0.089 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.216 |
10.120 |
0.097 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.690 |
9.591 |
0.099 |
HCOOH |
Formic acid |
3.427 |
3.319 |
0.108 |
SF6 |
Sulfur Hexafluoride |
4.598 |
4.490 |
0.108 |
C3H8 |
Propane |
6.035 |
5.921 |
0.113 |
F2SO |
Thionyl Fluoride |
4.051 |
3.927 |
0.124 |
C3H7ONO |
Propyl nitrite |
8.624 |
8.500 |
0.124 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.275 |
8.150 |
0.125 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.130 |
8.000 |
0.130 |
C2H5F |
fluoroethane |
4.296 |
4.164 |
0.132 |
CH3C6H4CH3 |
paraxylene |
14.395 |
14.260 |
0.135 |
C2F6 |
hexafluoroethane |
4.819 |
4.668 |
0.151 |
CH3CH2CH2Br |
n-propyl bromide |
9.233 |
9.070 |
0.163 |
C3H4N2 |
1H-Imidazole |
7.259 |
7.090 |
0.169 |
FCN |
Cyanogen fluoride |
2.721 |
2.550 |
0.171 |
C3H6O3 |
1,3,5-Trioxane |
7.193 |
7.020 |
0.173 |
CHF2Cl |
difluorochloromethane |
4.630 |
4.440 |
0.191 |
C6H4O2 |
parabenzoquinone |
11.428 |
11.229 |
0.198 |
CH3CONH2 |
Acetamide |
5.878 |
5.670 |
0.208 |
SiCl4 |
Silane, tetrachloro- |
11.483 |
11.269 |
0.214 |
CF3CCl3 |
1,1,1-trifluoro-2,2,2-trichloroethane |
10.343 |
10.121 |
0.222 |
C3F8 |
perfluoropropane |
6.752 |
6.525 |
0.227 |
CF2Cl2 |
difluorodichloromethane |
6.598 |
6.370 |
0.227 |
CH3CHO |
Acetaldehyde |
4.510 |
4.278 |
0.232 |
Br2 |
Bromine diatomic |
6.664 |
6.431 |
0.233 |
CH3NHCH3 |
Dimethylamine |
5.693 |
5.447 |
0.246 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.083 |
7.830 |
0.253 |
C6H6 |
Benzene |
10.218 |
9.959 |
0.258 |
P4 |
Phosphorus tetramer |
13.851 |
13.589 |
0.263 |
C3H7ONO |
Propyl nitrite |
8.767 |
8.500 |
0.267 |
PF5 |
Phosphorus pentafluoride |
3.918 |
3.650 |
0.268 |
CFCl3 |
Trichloromonofluoromethane |
8.518 |
8.249 |
0.268 |
CH3SH |
Methanethiol |
5.467 |
5.186 |
0.281 |
PH3 |
Phosphine |
4.541 |
4.237 |
0.304 |
CHCl3 |
Chloroform |
8.442 |
8.129 |
0.312 |
BBr3 |
Boron tribromide |
11.687 |
11.351 |
0.336 |
As4 |
Arsenic tetramer |
17.642 |
17.293 |
0.349 |
CH2CCH2 |
allene |
6.039 |
5.690 |
0.349 |
GeH4 |
Germane |
5.121 |
4.770 |
0.351 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.360 |
8.000 |
0.360 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.267 |
17.886 |
0.381 |
CCl4 |
Carbon tetrachloride |
10.419 |
10.002 |
0.417 |
CH3COCH3 |
Acetone |
6.705 |
6.270 |
0.435 |
C4H2 |
Diacetylene |
7.279 |
6.811 |
0.468 |
CHClCCl2 |
Trichloroethylene |
10.222 |
9.751 |
0.471 |
C4H4S |
Thiophene |
9.501 |
9.010 |
0.491 |
C3H2N2 |
Malononitrile |
6.303 |
5.790 |
0.514 |
C3H5Cl |
1-Propene, 3-chloro- |
7.931 |
7.400 |
0.531 |
N(CH3)3 |
Trimethylamine |
7.633 |
7.076 |
0.558 |
CO |
Carbon monoxide |
2.522 |
1.953 |
0.568 |
C5H8 |
Spiropentane |
8.630 |
8.049 |
0.581 |
C3F6 |
hexafluoropropene |
6.428 |
5.838 |
0.589 |
C2H5SC2H5 |
Diethyl sulfide |
11.144 |
10.549 |
0.595 |
C6H5CN |
phenyl cyanide |
12.768 |
11.981 |
0.788 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.712 |
13.729 |
0.982 |
C6F6 |
hexafluorobenzene |
10.688 |
9.580 |
1.108 |
B3N3H6 |
borazine |
9.226 |
8.000 |
1.225 |
MgO |
magnesium oxide |
7.733 |
1.750 |
5.983 |