species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.406 |
|
|
ClF3 |
Chlorine trifluoride |
3.404 |
7.483 |
-4.079 |
ClF3 |
Chlorine trifluoride |
3.928 |
7.483 |
-3.555 |
PBr3 |
Phosphorus tribromide |
11.473 |
14.380 |
-2.906 |
AsCl3 |
Arsenous trichloride |
8.806 |
11.370 |
-2.564 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.328 |
17.886 |
-2.558 |
CSe2 |
Carbon diselenide |
8.851 |
11.269 |
-2.419 |
As4 |
Arsenic tetramer |
15.164 |
17.293 |
-2.129 |
Cl2 |
Chlorine diatomic |
2.663 |
4.610 |
-1.947 |
Cl2CS |
Thiophosgene |
7.705 |
9.573 |
-1.868 |
BeH2 |
beryllium dihydride |
2.558 |
4.340 |
-1.783 |
HCCCl |
Chloroacetylene |
4.398 |
6.070 |
-1.671 |
H2Se |
Hydrogen selenide |
3.148 |
4.770 |
-1.622 |
BBr3 |
Boron tribromide |
9.930 |
11.351 |
-1.420 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.026 |
8.401 |
-1.374 |
H2S |
Hydrogen sulfide |
2.392 |
3.631 |
-1.239 |
HCl |
Hydrogen chloride |
1.373 |
2.515 |
-1.141 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.397 |
6.499 |
-1.102 |
AsH3 |
Arsine |
4.390 |
5.468 |
-1.078 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.457 |
6.499 |
-1.042 |
O3 |
Ozone |
2.176 |
3.079 |
-0.904 |
CH3CH2SH |
ethanethiol |
6.544 |
7.380 |
-0.836 |
CH3SH |
Methanethiol |
4.414 |
5.186 |
-0.773 |
C2H2 |
Acetylene |
2.728 |
3.487 |
-0.759 |
C2H6O2S |
Dimethyl sulfone |
7.647 |
8.401 |
-0.753 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.898 |
15.610 |
-0.712 |
SO2 |
Sulfur dioxide |
3.174 |
3.882 |
-0.708 |
N2H4 |
Hydrazine |
2.753 |
3.460 |
-0.707 |
SeF6 |
Selenium hexafluoride |
4.642 |
5.320 |
-0.678 |
NO2 |
Nitrogen dioxide |
2.270 |
2.910 |
-0.640 |
C2N2 |
Cyanogen |
4.376 |
5.015 |
-0.638 |
CHCCH2CH3 |
1-Butyne |
6.800 |
7.410 |
-0.610 |
NH3 |
Ammonia |
1.539 |
2.103 |
-0.564 |
N2O |
Nitrous oxide |
2.436 |
2.998 |
-0.562 |
PH3 |
Phosphine |
3.705 |
4.237 |
-0.531 |
F2SO |
Thionyl Fluoride |
3.400 |
3.927 |
-0.527 |
H2O |
Water |
0.982 |
1.501 |
-0.519 |
SiH4 |
Silane |
4.264 |
4.777 |
-0.513 |
HCN |
Hydrogen cyanide |
2.089 |
2.593 |
-0.504 |
NH2CH2CH2CH3 |
1-Propanamine |
7.226 |
7.700 |
-0.474 |
H2CO |
Formaldehyde |
2.325 |
2.770 |
-0.445 |
C3H4N2 |
1H-Imidazole |
6.659 |
7.090 |
-0.431 |
O2 |
Oxygen diatomic |
1.132 |
1.562 |
-0.430 |
C10H8 |
naphthalene |
16.978 |
17.400 |
-0.422 |
C5H8O |
Cyclopentanone |
8.831 |
9.250 |
-0.418 |
BF3 |
Borane, trifluoro- |
2.006 |
2.420 |
-0.414 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.339 |
13.729 |
-0.390 |
F2 |
Fluorine diatomic |
0.781 |
1.160 |
-0.379 |
CO2 |
Carbon dioxide |
2.134 |
2.507 |
-0.374 |
C4H2 |
Diacetylene |
6.441 |
6.811 |
-0.369 |
HCOOH |
Formic acid |
2.961 |
3.319 |
-0.358 |
CH3NH2 |
methyl amine |
3.404 |
3.754 |
-0.349 |
C3H6 |
Cyclopropane |
5.292 |
5.640 |
-0.348 |
B2H6 |
Diborane |
4.778 |
5.115 |
-0.338 |
C4H10O |
Methyl propyl ether |
8.523 |
8.860 |
-0.337 |
CH3F |
Methyl fluoride |
2.220 |
2.540 |
-0.319 |
H2 |
Hydrogen diatomic |
0.469 |
0.787 |
-0.318 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.733 |
8.049 |
-0.316 |
CH2CHCH3 |
Propene |
5.674 |
5.990 |
-0.315 |
HF |
Hydrogen fluoride |
0.490 |
0.800 |
-0.310 |
HCOOH |
Formic acid |
3.034 |
3.319 |
-0.285 |
C6H12 |
hex-1-ene |
11.406 |
11.650 |
-0.244 |
CH2CHCH2CH3 |
1-Butene |
7.590 |
7.830 |
-0.240 |
N2 |
Nitrogen diatomic |
1.481 |
1.710 |
-0.229 |
CH4 |
Methane |
2.226 |
2.448 |
-0.222 |
CO |
Carbon monoxide |
1.740 |
1.953 |
-0.213 |
CH3CH2CH2CH3 |
Butane |
7.852 |
8.020 |
-0.168 |
C4H8O2 |
Ethyl acetate |
8.463 |
8.620 |
-0.157 |
C2H6 |
Ethane |
4.083 |
4.226 |
-0.143 |
C3H7ONO |
Propyl nitrite |
8.369 |
8.500 |
-0.131 |
H2+ |
Hydrogen cation |
0.353 |
0.469 |
-0.117 |
C3F6 |
hexafluoropropene |
5.799 |
5.838 |
-0.040 |
GeH4 |
Germane |
4.825 |
4.770 |
0.055 |
C3H8 |
Propane |
5.983 |
5.921 |
0.062 |
C60 |
Buckminsterfullerene |
79.168 |
79.000 |
0.168 |
C10H8 |
Azulene |
18.438 |
15.520 |
2.918 |