species |
name |
calculated |
experimental |
difference |
SiH3Cl |
chlorosilane |
6.269 |
9.113 |
-2.844 |
ClF3 |
Chlorine trifluoride |
4.917 |
7.483 |
-2.566 |
N2 |
Nitrogen diatomic |
0.127 |
1.710 |
-1.583 |
H2+ |
Hydrogen cation |
-0.118 |
0.469 |
-0.587 |
HCCCl |
Chloroacetylene |
5.501 |
6.070 |
-0.569 |
BCl3 |
Borane, trichloro- |
8.248 |
8.700 |
-0.452 |
CS2 |
Carbon disulfide |
8.339 |
8.749 |
-0.410 |
O3 |
Ozone |
2.728 |
3.079 |
-0.351 |
C2H6O2S |
Dimethyl sulfone |
8.050 |
8.401 |
-0.351 |
BrCN |
Cyanogen bromide |
5.508 |
5.824 |
-0.316 |
CSe2 |
Carbon diselenide |
10.985 |
11.269 |
-0.284 |
C5H8O |
Cyclopentanone |
8.968 |
9.250 |
-0.281 |
C2H4S |
Thiirane |
6.642 |
6.910 |
-0.268 |
C3H6 |
Cyclopropane |
5.384 |
5.640 |
-0.256 |
Si2H6 |
disilane |
9.155 |
9.410 |
-0.255 |
CH2Cl2 |
Methylene chloride |
6.410 |
6.659 |
-0.250 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.255 |
6.499 |
-0.245 |
NH2CH2CH2CH3 |
1-Propanamine |
7.458 |
7.700 |
-0.242 |
C5H10O |
3-Pentanone |
9.698 |
9.930 |
-0.232 |
C4H10O |
Methyl propyl ether |
8.654 |
8.860 |
-0.206 |
CH3SCH3 |
Dimethyl sulfide |
7.344 |
7.550 |
-0.206 |
AsH3 |
Arsine |
5.265 |
5.468 |
-0.203 |
B2H6 |
Diborane |
4.916 |
5.115 |
-0.199 |
C2H4O |
Ethylene oxide |
4.246 |
4.431 |
-0.185 |
CH3CCH |
propyne |
5.376 |
5.550 |
-0.174 |
CH3CH2CH2CH3 |
Butane |
7.848 |
8.020 |
-0.172 |
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 |
H2Se |
Hydrogen selenide |
4.621 |
4.770 |
-0.149 |
CH3CH2OH |
Ethanol |
4.965 |
5.112 |
-0.148 |
CH3OCH3 |
Dimethyl ether |
5.013 |
5.160 |
-0.147 |
CH3CH2CHO |
Propanal |
6.215 |
6.350 |
-0.135 |
AsCl3 |
Arsenous trichloride |
11.238 |
11.370 |
-0.132 |
CH2F2 |
Methane, difluoro- |
2.632 |
2.761 |
-0.129 |
NO2 |
Nitrogen dioxide |
2.782 |
2.910 |
-0.128 |
SiH4 |
Silane |
4.651 |
4.777 |
-0.126 |
H2CO |
Formaldehyde |
2.646 |
2.770 |
-0.123 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.935 |
8.049 |
-0.115 |
C6H12 |
hex-1-ene |
11.538 |
11.650 |
-0.112 |
C2N2 |
Cyanogen |
4.912 |
5.015 |
-0.103 |
CH2CO |
Ketene |
4.304 |
4.400 |
-0.096 |
C2H4 |
Ethylene |
4.095 |
4.188 |
-0.092 |
C2H5CN |
ethyl cyanide |
6.151 |
6.240 |
-0.090 |
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 |
CH3CH2SH |
ethanethiol |
7.309 |
7.380 |
-0.071 |
SeF6 |
Selenium hexafluoride |
5.250 |
5.320 |
-0.070 |
CH2Br2 |
dibromomethane |
8.616 |
8.680 |
-0.064 |
H2O |
Water |
1.437 |
1.501 |
-0.064 |
HBr |
hydrogen bromide |
3.552 |
3.616 |
-0.064 |
C2H2 |
Acetylene |
3.429 |
3.487 |
-0.058 |
N2O4 |
Dinitrogen tetroxide |
6.439 |
6.495 |
-0.056 |
Cl2 |
Chlorine diatomic |
4.557 |
4.610 |
-0.053 |
CH3OH |
Methyl alcohol |
3.157 |
3.210 |
-0.053 |
CH3CH2SH |
ethanethiol |
7.330 |
7.380 |
-0.049 |
CH3Cl |
Methyl chloride |
4.375 |
4.416 |
-0.041 |
CHF3 |
Methane, trifluoro- |
2.762 |
2.801 |
-0.039 |
C4H4O |
Furan |
7.199 |
7.230 |
-0.031 |
CH2CHCH3 |
Propene |
5.961 |
5.990 |
-0.029 |
NF3 |
Nitrogen trifluoride |
2.784 |
2.810 |
-0.025 |
O2 |
Oxygen diatomic |
1.539 |
1.562 |
-0.023 |
CH3COCH3 |
Acetone |
6.248 |
6.270 |
-0.022 |
C6H5CHO |
benzaldehyde |
12.781 |
12.800 |
-0.019 |
CH3F |
Methyl fluoride |
2.522 |
2.540 |
-0.018 |
N2H4 |
Hydrazine |
3.445 |
3.460 |
-0.015 |
Ne |
Neon atom |
0.366 |
0.381 |
-0.015 |
GeF4 |
Germanium tetrafluoride |
4.037 |
4.050 |
-0.013 |
C4H10O |
1-Butanol |
8.559 |
8.570 |
-0.011 |
CH2CHCH2CH3 |
1-Butene |
7.824 |
7.830 |
-0.006 |
CO |
Carbon monoxide |
1.953 |
1.953 |
0.000 |
NO |
Nitric oxide |
1.699 |
1.698 |
0.001 |
SO2 |
Sulfur dioxide |
3.892 |
3.882 |
0.009 |
H2 |
Hydrogen diatomic |
0.798 |
0.787 |
0.010 |
C2H6 |
Ethane |
4.238 |
4.226 |
0.012 |
HF |
Hydrogen fluoride |
0.816 |
0.800 |
0.016 |
CH2CHCHO |
Acrolein |
6.396 |
6.379 |
0.017 |
CH3NO2 |
Methane, nitro- |
4.817 |
4.800 |
0.018 |
H2S |
Hydrogen sulfide |
3.654 |
3.631 |
0.023 |
NH3 |
Ammonia |
2.128 |
2.103 |
0.025 |
CH4 |
Methane |
2.479 |
2.448 |
0.031 |
HCOOH |
Formic acid |
3.352 |
3.319 |
0.033 |
CH2ClCH2OH |
2-Chloroethanol |
6.918 |
6.880 |
0.038 |
OCS |
Carbonyl sulfide |
5.129 |
5.090 |
0.038 |
HCOOC2H5 |
Ethyl formate |
6.919 |
6.880 |
0.039 |
N2 |
Nitrogen diatomic |
1.751 |
1.710 |
0.041 |
C3H7OH |
1-Propanol |
6.712 |
6.670 |
0.042 |
HCl |
Hydrogen chloride |
2.561 |
2.515 |
0.046 |
F2 |
Fluorine diatomic |
1.214 |
1.160 |
0.054 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.026 |
7.969 |
0.057 |
CF3CHF2 |
pentafluoroethane |
4.686 |
4.623 |
0.063 |
C2H5Br |
Ethyl bromide |
7.345 |
7.280 |
0.065 |
CF3Br |
Bromotrifluoromethane |
5.724 |
5.650 |
0.073 |
CH3CN |
Acetonitrile |
4.353 |
4.280 |
0.074 |
CO2 |
Carbon dioxide |
2.582 |
2.507 |
0.074 |
C4H8O2 |
Ethyl acetate |
8.698 |
8.620 |
0.078 |
SO3 |
Sulfur trioxide |
4.385 |
4.297 |
0.088 |
CH3NH2 |
methyl amine |
3.843 |
3.754 |
0.089 |
HCOOH |
Formic acid |
3.427 |
3.319 |
0.108 |
SF6 |
Sulfur Hexafluoride |
4.599 |
4.490 |
0.109 |
C3H8 |
Propane |
6.034 |
5.921 |
0.113 |
C4H5N |
Pyrrole |
8.088 |
7.940 |
0.148 |
C3H4N2 |
1H-Imidazole |
7.260 |
7.090 |
0.170 |
C3H6O3 |
1,3,5-Trioxane |
7.197 |
7.020 |
0.177 |
P |
Phosphorus atom |
3.846 |
3.630 |
0.216 |
CF2Cl2 |
difluorodichloromethane |
6.598 |
6.370 |
0.228 |
CH3CHO |
Acetaldehyde |
4.510 |
4.278 |
0.231 |
Br2 |
Bromine diatomic |
6.664 |
6.431 |
0.233 |
C6H6 |
Benzene |
10.218 |
9.959 |
0.258 |
PF5 |
Phosphorus pentafluoride |
3.918 |
3.650 |
0.268 |
CH3SH |
Methanethiol |
5.467 |
5.186 |
0.281 |
PH3 |
Phosphine |
4.541 |
4.237 |
0.305 |
CHCl3 |
Chloroform |
8.442 |
8.129 |
0.312 |
C10H8 |
naphthalene |
17.721 |
17.400 |
0.322 |
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 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
18.271 |
17.886 |
0.385 |
CCl4 |
Carbon tetrachloride |
10.418 |
10.002 |
0.416 |
C4H2 |
Diacetylene |
7.279 |
6.811 |
0.468 |
C3F6 |
hexafluoropropene |
6.427 |
5.838 |
0.589 |
C6H4Cl2 |
1,3-dichlorobenzene |
14.714 |
13.729 |
0.985 |
C10H8 |
Azulene |
19.479 |
15.520 |
3.959 |