species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.727 |
|
|
ClF3 |
Chlorine trifluoride |
4.123 |
7.483 |
-3.360 |
ClF3 |
Chlorine trifluoride |
4.738 |
7.483 |
-2.745 |
SiH3Cl |
chlorosilane |
6.368 |
9.113 |
-2.745 |
BeH2 |
beryllium dihydride |
3.090 |
4.340 |
-1.250 |
CH2CHCHCH2 |
1,3-Butadiene |
7.950 |
8.881 |
-0.931 |
CS2 |
Carbon disulfide |
8.039 |
8.749 |
-0.710 |
CSe2 |
Carbon diselenide |
10.584 |
11.269 |
-0.686 |
HCCCl |
Chloroacetylene |
5.427 |
6.070 |
-0.643 |
BCl3 |
Borane, trichloro- |
8.058 |
8.700 |
-0.642 |
N2O4 |
Dinitrogen tetroxide |
5.951 |
6.495 |
-0.544 |
PBr3 |
Phosphorus tribromide |
13.909 |
14.380 |
-0.471 |
O3 |
Ozone |
2.628 |
3.079 |
-0.451 |
BrCN |
Cyanogen bromide |
5.377 |
5.824 |
-0.446 |
CH2Cl2 |
Methylene chloride |
6.228 |
6.659 |
-0.431 |
AsCl3 |
Arsenous trichloride |
11.000 |
11.370 |
-0.370 |
C2H4S |
Thiirane |
6.563 |
6.910 |
-0.347 |
CH2Br2 |
dibromomethane |
8.336 |
8.680 |
-0.344 |
CH3Br |
methyl bromide |
5.277 |
5.610 |
-0.333 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.192 |
6.499 |
-0.308 |
HBr |
hydrogen bromide |
3.320 |
3.616 |
-0.295 |
H2Se |
Hydrogen selenide |
4.480 |
4.770 |
-0.290 |
CH3CH2CH2CN |
Butanenitrile |
8.111 |
8.400 |
-0.289 |
Cl2 |
Chlorine diatomic |
4.322 |
4.610 |
-0.288 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.220 |
6.499 |
-0.279 |
Cl2CS |
Thiophosgene |
9.295 |
9.573 |
-0.278 |
NO2 |
Nitrogen dioxide |
2.670 |
2.910 |
-0.240 |
CH3SCH3 |
Dimethyl sulfide |
7.332 |
7.550 |
-0.218 |
C2H6O2S |
Dimethyl sulfone |
8.185 |
8.401 |
-0.215 |
C5H8O |
Cyclopentanone |
9.040 |
9.250 |
-0.210 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.198 |
8.401 |
-0.203 |
C3H6 |
Cyclopropane |
5.437 |
5.640 |
-0.203 |
AsH3 |
Arsine |
5.272 |
5.468 |
-0.196 |
N2O |
Nitrous oxide |
2.807 |
2.998 |
-0.191 |
C2H4O |
Ethylene oxide |
4.242 |
4.431 |
-0.189 |
CH2CO |
Ketene |
4.224 |
4.400 |
-0.175 |
CH2F2 |
Methane, difluoro- |
2.604 |
2.761 |
-0.157 |
H2CO |
Formaldehyde |
2.615 |
2.770 |
-0.155 |
OCS |
Carbonyl sulfide |
4.936 |
5.090 |
-0.154 |
NH2CH2CH2CH3 |
1-Propanamine |
7.546 |
7.700 |
-0.154 |
NF3 |
Nitrogen trifluoride |
2.658 |
2.810 |
-0.151 |
GeCl4 |
Germanium Tetrachloride |
12.341 |
12.490 |
-0.150 |
O2 |
Oxygen diatomic |
1.416 |
1.562 |
-0.145 |
CH3Cl |
Methyl chloride |
4.273 |
4.416 |
-0.143 |
CH3CH2COOH |
Propanoic Acid |
6.825 |
6.960 |
-0.135 |
H2O |
Water |
1.372 |
1.501 |
-0.129 |
Br2 |
Bromine diatomic |
6.303 |
6.431 |
-0.129 |
CH2CHCHO |
Acrolein |
6.251 |
6.379 |
-0.128 |
CH3CH2OH |
Ethanol |
5.002 |
5.112 |
-0.110 |
C5H10O |
3-Pentanone |
9.826 |
9.930 |
-0.104 |
HCN |
Hydrogen cyanide |
2.491 |
2.593 |
-0.102 |
HCl |
Hydrogen chloride |
2.414 |
2.515 |
-0.101 |
CH3CCH |
propyne |
5.451 |
5.550 |
-0.099 |
C2N2 |
Cyanogen |
4.915 |
5.015 |
-0.099 |
H2S |
Hydrogen sulfide |
3.532 |
3.631 |
-0.098 |
CF3Br |
Bromotrifluoromethane |
5.554 |
5.650 |
-0.096 |
CH3OCH3 |
Dimethyl ether |
5.064 |
5.160 |
-0.096 |
O2 |
Oxygen diatomic |
1.467 |
1.562 |
-0.095 |
CF3Cl |
Methane, chlorotrifluoro- |
4.555 |
4.650 |
-0.095 |
CHF3 |
Methane, trifluoro- |
2.708 |
2.801 |
-0.092 |
C4H10O |
Methyl propyl ether |
8.773 |
8.860 |
-0.087 |
BF3 |
Borane, trifluoro- |
2.342 |
2.420 |
-0.078 |
CH3CH2CHO |
Propanal |
6.275 |
6.350 |
-0.075 |
CH3CH2SH |
ethanethiol |
7.308 |
7.380 |
-0.072 |
SO2 |
Sulfur dioxide |
3.811 |
3.882 |
-0.071 |
C2H2 |
Acetylene |
3.421 |
3.487 |
-0.066 |
NO |
Nitric oxide |
1.634 |
1.698 |
-0.065 |
CH3NO2 |
Methane, nitro- |
4.736 |
4.800 |
-0.064 |
C2H4 |
Ethylene |
4.127 |
4.188 |
-0.061 |
N2H4 |
Hydrazine |
3.401 |
3.460 |
-0.059 |
CH3OH |
Methyl alcohol |
3.157 |
3.210 |
-0.053 |
HF |
Hydrogen fluoride |
0.747 |
0.800 |
-0.053 |
CHCCH2CH3 |
1-Butyne |
7.358 |
7.410 |
-0.052 |
F2 |
Fluorine diatomic |
1.110 |
1.160 |
-0.050 |
CO |
Carbon monoxide |
1.908 |
1.953 |
-0.045 |
CO2 |
Carbon dioxide |
2.465 |
2.507 |
-0.043 |
CH3CH2CH2CH3 |
Butane |
7.981 |
8.020 |
-0.039 |
HCOOH |
Formic acid |
3.281 |
3.319 |
-0.038 |
CH3CH2SH |
ethanethiol |
7.344 |
7.380 |
-0.035 |
CH2ClCH2OH |
2-Chloroethanol |
6.847 |
6.880 |
-0.033 |
H2+ |
Hydrogen cation |
0.442 |
0.469 |
-0.027 |
NH3 |
Ammonia |
2.076 |
2.103 |
-0.027 |
C4H4O |
Furan |
7.203 |
7.230 |
-0.027 |
C2H5CN |
ethyl cyanide |
6.221 |
6.240 |
-0.019 |
CH3F |
Methyl fluoride |
2.521 |
2.540 |
-0.019 |
GeF4 |
Germanium tetrafluoride |
4.032 |
4.050 |
-0.018 |
SeF6 |
Selenium hexafluoride |
5.304 |
5.320 |
-0.016 |
As4 |
Arsenic tetramer |
17.279 |
17.293 |
-0.015 |
C2H5Br |
Ethyl bromide |
7.272 |
7.280 |
-0.008 |
B2H6 |
Diborane |
5.108 |
5.115 |
-0.007 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.043 |
8.049 |
-0.006 |
CF3CHF2 |
pentafluoroethane |
4.630 |
4.623 |
0.006 |
CHONH2 |
formamide |
4.094 |
4.080 |
0.015 |
CHONH2 |
formamide |
4.094 |
4.080 |
0.015 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.017 |
8.000 |
0.016 |
H2 |
Hydrogen diatomic |
0.810 |
0.787 |
0.023 |
N2 |
Nitrogen diatomic |
1.733 |
1.710 |
0.023 |
CH3COCH3 |
Acetone |
6.299 |
6.270 |
0.029 |
HCOOH |
Formic acid |
3.356 |
3.319 |
0.037 |
C6H5CHO |
benzaldehyde |
12.843 |
12.800 |
0.043 |
CF2Cl2 |
difluorodichloromethane |
6.414 |
6.370 |
0.044 |
SO3 |
Sulfur trioxide |
4.344 |
4.297 |
0.047 |
CH2CHCHO |
Acrolein |
6.433 |
6.379 |
0.053 |
HCOOC2H5 |
Ethyl formate |
6.936 |
6.880 |
0.056 |
BBr3 |
Boron tribromide |
11.409 |
11.351 |
0.058 |
C2H6 |
Ethane |
4.289 |
4.226 |
0.062 |
SiH4 |
Silane |
4.845 |
4.777 |
0.067 |
CH4 |
Methane |
2.517 |
2.448 |
0.069 |
CH2CHCH3 |
Propene |
6.061 |
5.990 |
0.071 |
C2H6 |
Ethane |
4.304 |
4.226 |
0.078 |
C3H7ONO |
Propyl nitrite |
8.580 |
8.500 |
0.080 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.052 |
7.969 |
0.083 |
CHCl3 |
Chloroform |
8.216 |
8.129 |
0.086 |
C4H10O |
1-Butanol |
8.659 |
8.570 |
0.090 |
Si2H6 |
disilane |
9.500 |
9.410 |
0.090 |
CH3NH2 |
methyl amine |
3.851 |
3.754 |
0.098 |
F2SO |
Thionyl Fluoride |
4.027 |
3.927 |
0.100 |
C6H12 |
hex-1-ene |
11.750 |
11.650 |
0.100 |
CH3CN |
Acetonitrile |
4.389 |
4.280 |
0.110 |
C3H7OH |
1-Propanol |
6.785 |
6.670 |
0.115 |
P |
Phosphorus atom |
3.762 |
3.630 |
0.132 |
CH2CHCH2CH3 |
1-Butene |
7.963 |
7.830 |
0.132 |
C4H8O2 |
Ethyl acetate |
8.761 |
8.620 |
0.141 |
C4H5N |
Pyrrole |
8.082 |
7.940 |
0.142 |
C3H4N2 |
1H-Imidazole |
7.235 |
7.090 |
0.145 |
CCl4 |
Carbon tetrachloride |
10.157 |
10.002 |
0.155 |
SF6 |
Sulfur Hexafluoride |
4.663 |
4.490 |
0.173 |
C3H6O3 |
1,3,5-Trioxane |
7.228 |
7.020 |
0.209 |
C3H8 |
Propane |
6.136 |
5.921 |
0.215 |
CH3SH |
Methanethiol |
5.402 |
5.186 |
0.216 |
C10H22 |
Decane |
19.326 |
19.100 |
0.227 |
CH3CHO |
Acetaldehyde |
4.532 |
4.278 |
0.254 |
C6H6 |
Benzene |
10.264 |
9.959 |
0.304 |
PH3 |
Phosphine |
4.552 |
4.237 |
0.316 |
PF5 |
Phosphorus pentafluoride |
3.983 |
3.650 |
0.333 |
CH2CCH2 |
allene |
6.086 |
5.690 |
0.396 |
CO |
Carbon monoxide |
2.365 |
1.953 |
0.412 |
C10H8 |
naphthalene |
17.841 |
17.400 |
0.441 |
GeH4 |
Germane |
5.283 |
4.770 |
0.513 |
C3F6 |
hexafluoropropene |
6.368 |
5.838 |
0.529 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.436 |
17.886 |
0.550 |
C4H2 |
Diacetylene |
7.368 |
6.811 |
0.558 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.640 |
13.729 |
0.911 |
N2 |
Nitrogen diatomic |
2.892 |
1.710 |
1.182 |
C10H8 |
Azulene |
19.508 |
15.520 |
3.988 |