species |
name |
calculated |
experimental |
difference |
ClF3 |
Chlorine trifluoride |
4.248 |
7.483 |
-3.235 |
SiH3Cl |
chlorosilane |
6.317 |
9.113 |
-2.796 |
ClF3 |
Chlorine trifluoride |
4.879 |
7.483 |
-2.604 |
BeH2 |
beryllium dihydride |
3.059 |
4.340 |
-1.281 |
CS2 |
Carbon disulfide |
8.125 |
8.749 |
-0.624 |
CSe2 |
Carbon diselenide |
10.712 |
11.269 |
-0.557 |
HCCCl |
Chloroacetylene |
5.547 |
6.070 |
-0.523 |
BCl3 |
Borane, trichloro- |
8.305 |
8.700 |
-0.395 |
O3 |
Ozone |
2.760 |
3.079 |
-0.320 |
BrCN |
Cyanogen bromide |
5.544 |
5.824 |
-0.279 |
C2H4S |
Thiirane |
6.647 |
6.910 |
-0.263 |
CH3CH2CH2CN |
Butanenitrile |
8.156 |
8.400 |
-0.244 |
C2H6O2S |
Dimethyl sulfone |
8.177 |
8.401 |
-0.224 |
C3H6 |
Cyclopropane |
5.447 |
5.640 |
-0.193 |
CH2Cl2 |
Methylene chloride |
6.469 |
6.659 |
-0.191 |
Si2H6 |
disilane |
9.230 |
9.410 |
-0.180 |
AsH3 |
Arsine |
5.291 |
5.468 |
-0.177 |
NO2 |
Nitrogen dioxide |
2.763 |
2.910 |
-0.147 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.357 |
6.499 |
-0.143 |
N2O4 |
Dinitrogen tetroxide |
6.354 |
6.495 |
-0.141 |
H2Se |
Hydrogen selenide |
4.633 |
4.770 |
-0.137 |
C2H4O |
Ethylene oxide |
4.297 |
4.431 |
-0.134 |
CH3SCH3 |
Dimethyl sulfide |
7.418 |
7.550 |
-0.132 |
C5H8O |
Cyclopentanone |
9.122 |
9.250 |
-0.128 |
CH2CO |
Ketene |
4.272 |
4.400 |
-0.128 |
B2H6 |
Diborane |
4.988 |
5.115 |
-0.127 |
N2O |
Nitrous oxide |
2.872 |
2.998 |
-0.126 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.374 |
6.499 |
-0.125 |
CH3Br |
methyl bromide |
5.495 |
5.610 |
-0.115 |
AsCl3 |
Arsenous trichloride |
11.257 |
11.370 |
-0.113 |
H2CO |
Formaldehyde |
2.678 |
2.770 |
-0.091 |
NH2CH2CH2CH3 |
1-Propanamine |
7.608 |
7.700 |
-0.091 |
SiH4 |
Silane |
4.689 |
4.777 |
-0.088 |
Cl2 |
Chlorine diatomic |
4.531 |
4.610 |
-0.079 |
CH2CHCHO |
Acrolein |
6.304 |
6.379 |
-0.076 |
CH3CCH |
propyne |
5.475 |
5.550 |
-0.075 |
C2H4 |
Ethylene |
4.123 |
4.188 |
-0.064 |
CH2F2 |
Methane, difluoro- |
2.697 |
2.761 |
-0.063 |
HCN |
Hydrogen cyanide |
2.531 |
2.593 |
-0.063 |
OCS |
Carbonyl sulfide |
5.034 |
5.090 |
-0.056 |
HBr |
hydrogen bromide |
3.564 |
3.616 |
-0.051 |
CH3CH2OH |
Ethanol |
5.066 |
5.112 |
-0.047 |
CH3OCH3 |
Dimethyl ether |
5.114 |
5.160 |
-0.046 |
SO2 |
Sulfur dioxide |
3.846 |
3.882 |
-0.037 |
C2N2 |
Cyanogen |
4.980 |
5.015 |
-0.034 |
H2O |
Water |
1.467 |
1.501 |
-0.034 |
C5H10O |
3-Pentanone |
9.899 |
9.930 |
-0.031 |
CHCCH2CH3 |
1-Butyne |
7.382 |
7.410 |
-0.028 |
H2+ |
Hydrogen cation |
0.442 |
0.469 |
-0.027 |
CH3CH2CH2CH3 |
Butane |
7.993 |
8.020 |
-0.026 |
C2H2 |
Acetylene |
3.462 |
3.487 |
-0.024 |
C4H10O |
Methyl propyl ether |
8.841 |
8.860 |
-0.019 |
CH3CH2CHO |
Propanal |
6.332 |
6.350 |
-0.018 |
H2 |
Hydrogen diatomic |
0.778 |
0.787 |
-0.010 |
CH3Cl |
Methyl chloride |
4.411 |
4.416 |
-0.005 |
CO |
Carbon monoxide |
1.948 |
1.953 |
-0.005 |
Ne |
Neon atom |
0.377 |
0.381 |
-0.004 |
O2 |
Oxygen diatomic |
1.559 |
1.562 |
-0.002 |
C4H4O |
Furan |
7.233 |
7.230 |
0.003 |
CH3CH2SH |
ethanethiol |
7.384 |
7.380 |
0.004 |
CH3OH |
Methyl alcohol |
3.219 |
3.210 |
0.010 |
NO |
Nitric oxide |
1.711 |
1.698 |
0.012 |
C2H5CN |
ethyl cyanide |
6.259 |
6.240 |
0.019 |
H2S |
Hydrogen sulfide |
3.655 |
3.631 |
0.025 |
CH2Br2 |
dibromomethane |
8.710 |
8.680 |
0.030 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.081 |
8.049 |
0.031 |
CH3F |
Methyl fluoride |
2.573 |
2.540 |
0.033 |
CHF3 |
Methane, trifluoro- |
2.834 |
2.801 |
0.034 |
As4 |
Arsenic tetramer |
17.328 |
17.293 |
0.035 |
CH3CH2SH |
ethanethiol |
7.414 |
7.380 |
0.035 |
HF |
Hydrogen fluoride |
0.838 |
0.800 |
0.038 |
NF3 |
Nitrogen trifluoride |
2.849 |
2.810 |
0.039 |
CO2 |
Carbon dioxide |
2.552 |
2.507 |
0.044 |
N2 |
Nitrogen diatomic |
1.756 |
1.710 |
0.045 |
N2H4 |
Hydrazine |
3.509 |
3.460 |
0.049 |
CH2CHCH3 |
Propene |
6.044 |
5.990 |
0.054 |
CH3NO2 |
Methane, nitro- |
4.854 |
4.800 |
0.055 |
HCl |
Hydrogen chloride |
2.571 |
2.515 |
0.056 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.460 |
8.401 |
0.059 |
NH3 |
Ammonia |
2.163 |
2.103 |
0.060 |
SO3 |
Sulfur trioxide |
4.360 |
4.297 |
0.063 |
F2 |
Fluorine diatomic |
1.224 |
1.160 |
0.064 |
CH4 |
Methane |
2.513 |
2.448 |
0.065 |
HCOOH |
Formic acid |
3.389 |
3.319 |
0.070 |
C2H6 |
Ethane |
4.307 |
4.226 |
0.081 |
SeF6 |
Selenium hexafluoride |
5.419 |
5.320 |
0.099 |
CH2CHCHO |
Acrolein |
6.478 |
6.379 |
0.099 |
C6H5CHO |
benzaldehyde |
12.900 |
12.800 |
0.100 |
CH3COCH3 |
Acetone |
6.375 |
6.270 |
0.105 |
C6H12 |
hex-1-ene |
11.763 |
11.650 |
0.113 |
CH2CHCH2CH3 |
1-Butene |
7.952 |
7.830 |
0.122 |
CF3Cl |
Methane, chlorotrifluoro- |
4.772 |
4.650 |
0.122 |
GeF4 |
Germanium tetrafluoride |
4.179 |
4.050 |
0.129 |
CH3CN |
Acetonitrile |
4.421 |
4.280 |
0.142 |
CH2ClCH2OH |
2-Chloroethanol |
7.024 |
6.880 |
0.144 |
HCOOC2H5 |
Ethyl formate |
7.030 |
6.880 |
0.150 |
HCOOH |
Formic acid |
3.471 |
3.319 |
0.152 |
CH3NH2 |
methyl amine |
3.912 |
3.754 |
0.159 |
C4H5N |
Pyrrole |
8.101 |
7.940 |
0.161 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.135 |
7.969 |
0.166 |
C2H5Br |
Ethyl bromide |
7.447 |
7.280 |
0.166 |
C3H7OH |
1-Propanol |
6.849 |
6.670 |
0.179 |
CF3Br |
Bromotrifluoromethane |
5.839 |
5.650 |
0.188 |
CF3CHF2 |
pentafluoroethane |
4.819 |
4.623 |
0.195 |
Br2 |
Bromine diatomic |
6.635 |
6.431 |
0.204 |
C3H4N2 |
1H-Imidazole |
7.296 |
7.090 |
0.207 |
C3H8 |
Propane |
6.141 |
5.921 |
0.220 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.223 |
8.000 |
0.223 |
SF6 |
Sulfur Hexafluoride |
4.726 |
4.490 |
0.236 |
C4H8O2 |
Ethyl acetate |
8.866 |
8.620 |
0.247 |
P |
Phosphorus atom |
3.889 |
3.630 |
0.259 |
C6H6 |
Benzene |
10.230 |
9.959 |
0.271 |
PH3 |
Phosphine |
4.536 |
4.237 |
0.300 |
CH3SH |
Methanethiol |
5.500 |
5.186 |
0.313 |
CH3CHO |
Acetaldehyde |
4.594 |
4.278 |
0.316 |
C3H6O3 |
1,3,5-Trioxane |
7.338 |
7.020 |
0.318 |
CF2Cl2 |
difluorodichloromethane |
6.692 |
6.370 |
0.322 |
C10H22 |
Decane |
19.426 |
19.100 |
0.327 |
CH2CCH2 |
allene |
6.070 |
5.690 |
0.380 |
PF5 |
Phosphorus pentafluoride |
4.039 |
3.650 |
0.389 |
CHCl3 |
Chloroform |
8.527 |
8.129 |
0.397 |
C10H8 |
naphthalene |
17.818 |
17.400 |
0.418 |
GeH4 |
Germane |
5.210 |
4.770 |
0.440 |
CCl4 |
Carbon tetrachloride |
10.524 |
10.002 |
0.522 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.474 |
17.886 |
0.588 |
C4H2 |
Diacetylene |
7.423 |
6.811 |
0.613 |
N2 |
Nitrogen diatomic |
2.446 |
1.710 |
0.736 |
C3F6 |
hexafluoropropene |
6.604 |
5.838 |
0.766 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.837 |
13.729 |
1.108 |
C10H8 |
Azulene |
19.421 |
15.520 |
3.901 |