species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.130 |
|
|
ClF3 |
Chlorine trifluoride |
4.264 |
7.483 |
-3.220 |
ClF3 |
Chlorine trifluoride |
4.846 |
7.483 |
-2.637 |
SiH3Cl |
chlorosilane |
6.679 |
9.113 |
-2.434 |
BeH2 |
beryllium dihydride |
3.280 |
4.340 |
-1.061 |
CH2CHCHCH2 |
1,3-Butadiene |
8.073 |
8.881 |
-0.808 |
CSe2 |
Carbon diselenide |
10.683 |
11.269 |
-0.586 |
CS2 |
Carbon disulfide |
8.214 |
8.749 |
-0.535 |
HCCCl |
Chloroacetylene |
5.679 |
6.070 |
-0.391 |
O3 |
Ozone |
2.760 |
3.079 |
-0.320 |
BrCN |
Cyanogen bromide |
5.640 |
5.824 |
-0.184 |
BCl3 |
Borane, trichloro- |
8.535 |
8.700 |
-0.165 |
C2H4S |
Thiirane |
6.793 |
6.910 |
-0.117 |
As4 |
Arsenic tetramer |
17.186 |
17.293 |
-0.107 |
NO2 |
Nitrogen dioxide |
2.805 |
2.910 |
-0.105 |
N2O |
Nitrous oxide |
2.916 |
2.998 |
-0.082 |
CH2Cl2 |
Methylene chloride |
6.618 |
6.659 |
-0.041 |
CH2CO |
Ketene |
4.359 |
4.400 |
-0.041 |
C2H6O2S |
Dimethyl sulfone |
8.361 |
8.401 |
-0.040 |
C3H6 |
Cyclopropane |
5.602 |
5.640 |
-0.038 |
CH3Br |
methyl bromide |
5.590 |
5.610 |
-0.020 |
HCN |
Hydrogen cyanide |
2.577 |
2.593 |
-0.016 |
O2 |
Oxygen diatomic |
1.563 |
1.562 |
0.001 |
Cl2 |
Chlorine diatomic |
4.612 |
4.610 |
0.002 |
C2H4O |
Ethylene oxide |
4.433 |
4.431 |
0.002 |
H2+ |
Hydrogen cation |
0.484 |
0.469 |
0.015 |
OCS |
Carbonyl sulfide |
5.106 |
5.090 |
0.016 |
CH3CH2CH2CN |
Butanenitrile |
8.423 |
8.400 |
0.023 |
H2CO |
Formaldehyde |
2.795 |
2.770 |
0.025 |
AsH3 |
Arsine |
5.493 |
5.468 |
0.025 |
C2H4 |
Ethylene |
4.215 |
4.188 |
0.027 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.527 |
6.499 |
0.028 |
SO2 |
Sulfur dioxide |
3.913 |
3.882 |
0.030 |
H2Se |
Hydrogen selenide |
4.802 |
4.770 |
0.032 |
C2H2 |
Acetylene |
3.520 |
3.487 |
0.033 |
H2O |
Water |
1.536 |
1.501 |
0.035 |
CH2F2 |
Methane, difluoro- |
2.802 |
2.761 |
0.041 |
C2N2 |
Cyanogen |
5.065 |
5.015 |
0.051 |
F2 |
Fluorine diatomic |
1.216 |
1.160 |
0.056 |
CO |
Carbon monoxide |
2.009 |
1.953 |
0.056 |
AsCl3 |
Arsenous trichloride |
11.428 |
11.370 |
0.058 |
CH2CHCHO |
Acrolein |
6.441 |
6.379 |
0.062 |
HBr |
hydrogen bromide |
3.682 |
3.616 |
0.066 |
HF |
Hydrogen fluoride |
0.872 |
0.800 |
0.072 |
NF3 |
Nitrogen trifluoride |
2.882 |
2.810 |
0.073 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.573 |
6.499 |
0.074 |
N2 |
Nitrogen diatomic |
1.797 |
1.710 |
0.087 |
CO2 |
Carbon dioxide |
2.601 |
2.507 |
0.094 |
CH3SCH3 |
Dimethyl sulfide |
7.646 |
7.550 |
0.096 |
PBr3 |
Phosphorus tribromide |
14.476 |
14.380 |
0.097 |
BF3 |
Borane, trifluoro- |
2.518 |
2.420 |
0.098 |
CH3CCH |
propyne |
5.658 |
5.550 |
0.108 |
CH3Cl |
Methyl chloride |
4.524 |
4.416 |
0.108 |
C4H4O |
Furan |
7.339 |
7.230 |
0.109 |
H2 |
Hydrogen diatomic |
0.897 |
0.787 |
0.110 |
CHF3 |
Methane, trifluoro- |
2.929 |
2.801 |
0.128 |
B2H6 |
Diborane |
5.248 |
5.115 |
0.133 |
SO3 |
Sulfur trioxide |
4.434 |
4.297 |
0.137 |
CH3F |
Methyl fluoride |
2.686 |
2.540 |
0.146 |
CH3OH |
Methyl alcohol |
3.362 |
3.210 |
0.152 |
CH3NO2 |
Methane, nitro- |
4.954 |
4.800 |
0.154 |
HCl |
Hydrogen chloride |
2.671 |
2.515 |
0.157 |
CH2Br2 |
dibromomethane |
8.838 |
8.680 |
0.158 |
C5H8O |
Cyclopentanone |
9.408 |
9.250 |
0.158 |
Cl2CS |
Thiophosgene |
9.745 |
9.573 |
0.172 |
NH3 |
Ammonia |
2.275 |
2.103 |
0.173 |
CH3CH2OH |
Ethanol |
5.292 |
5.112 |
0.179 |
H2S |
Hydrogen sulfide |
3.822 |
3.631 |
0.191 |
CH4 |
Methane |
2.644 |
2.448 |
0.196 |
HCOOH |
Formic acid |
3.524 |
3.319 |
0.204 |
C2H5CN |
ethyl cyanide |
6.449 |
6.240 |
0.208 |
CHCCH2CH3 |
1-Butyne |
7.619 |
7.410 |
0.209 |
N2H4 |
Hydrazine |
3.672 |
3.460 |
0.212 |
CH3OCH3 |
Dimethyl ether |
5.373 |
5.160 |
0.213 |
SeF6 |
Selenium hexafluoride |
5.534 |
5.320 |
0.214 |
CH3CH2COOH |
Propanoic Acid |
7.175 |
6.960 |
0.215 |
CF3Cl |
Methane, chlorotrifluoro- |
4.867 |
4.650 |
0.217 |
F2SO |
Thionyl Fluoride |
4.157 |
3.927 |
0.230 |
C2H6 |
Ethane |
4.462 |
4.226 |
0.236 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.644 |
8.401 |
0.243 |
NH2CH2CH2CH3 |
1-Propanamine |
7.947 |
7.700 |
0.247 |
CH2CHCH3 |
Propene |
6.240 |
5.990 |
0.250 |
CH2CHCHO |
Acrolein |
6.630 |
6.379 |
0.250 |
GeF4 |
Germanium tetrafluoride |
4.302 |
4.050 |
0.252 |
CH3CH2CHO |
Propanal |
6.606 |
6.350 |
0.256 |
Br2 |
Bromine diatomic |
6.693 |
6.431 |
0.262 |
C2H6 |
Ethane |
4.488 |
4.226 |
0.262 |
CH3CH2SH |
ethanethiol |
7.646 |
7.380 |
0.267 |
CF3Br |
Bromotrifluoromethane |
5.925 |
5.650 |
0.275 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.329 |
8.049 |
0.280 |
C4H5N |
Pyrrole |
8.223 |
7.940 |
0.283 |
CH3CN |
Acetonitrile |
4.564 |
4.280 |
0.285 |
CF3CHF2 |
pentafluoroethane |
4.924 |
4.623 |
0.301 |
CH3CH2SH |
ethanethiol |
7.681 |
7.380 |
0.301 |
CH3CH2CH2CH3 |
Butane |
8.325 |
8.020 |
0.305 |
HCOOH |
Formic acid |
3.631 |
3.319 |
0.312 |
SF6 |
Sulfur Hexafluoride |
4.803 |
4.490 |
0.313 |
SiH4 |
Silane |
5.091 |
4.777 |
0.314 |
C6H5CHO |
benzaldehyde |
13.122 |
12.800 |
0.322 |
C5H10O |
3-Pentanone |
10.259 |
9.930 |
0.329 |
CHONH2 |
formamide |
4.411 |
4.080 |
0.331 |
CHONH2 |
formamide |
4.412 |
4.080 |
0.333 |
CH3NH2 |
methyl amine |
4.095 |
3.754 |
0.342 |
CH3COCH3 |
Acetone |
6.617 |
6.270 |
0.347 |
C2H5Br |
Ethyl bromide |
7.629 |
7.280 |
0.349 |
CH2ClCH2OH |
2-Chloroethanol |
7.229 |
6.880 |
0.349 |
C3H4N2 |
1H-Imidazole |
7.447 |
7.090 |
0.357 |
C4H10O |
Methyl propyl ether |
9.227 |
8.860 |
0.367 |
CH2CHCH2CH3 |
1-Butene |
8.209 |
7.830 |
0.379 |
HCOOC2H5 |
Ethyl formate |
7.274 |
6.880 |
0.394 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.366 |
7.969 |
0.396 |
C6H6 |
Benzene |
10.356 |
9.959 |
0.396 |
P |
Phosphorus atom |
4.063 |
3.630 |
0.433 |
CF2Cl2 |
difluorodichloromethane |
6.814 |
6.370 |
0.443 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.444 |
8.000 |
0.443 |
C3H7OH |
1-Propanol |
7.135 |
6.670 |
0.465 |
Si2H6 |
disilane |
9.888 |
9.410 |
0.478 |
C3H8 |
Propane |
6.403 |
5.921 |
0.481 |
CH3SH |
Methanethiol |
5.676 |
5.186 |
0.489 |
PF5 |
Phosphorus pentafluoride |
4.147 |
3.650 |
0.498 |
CH2CCH2 |
allene |
6.191 |
5.690 |
0.501 |
C6H12 |
hex-1-ene |
12.162 |
11.650 |
0.512 |
C4H10O |
1-Butanol |
9.093 |
8.570 |
0.523 |
CH3CHO |
Acetaldehyde |
4.812 |
4.278 |
0.534 |
PH3 |
Phosphine |
4.781 |
4.237 |
0.544 |
C4H8O2 |
Ethyl acetate |
9.166 |
8.620 |
0.546 |
CHCl3 |
Chloroform |
8.707 |
8.129 |
0.578 |
C3H6O3 |
1,3,5-Trioxane |
7.618 |
7.020 |
0.599 |
C10H8 |
naphthalene |
18.021 |
17.400 |
0.621 |
BBr3 |
Boron tribromide |
11.989 |
11.351 |
0.638 |
CCl4 |
Carbon tetrachloride |
10.694 |
10.002 |
0.692 |
GeH4 |
Germane |
5.518 |
4.770 |
0.747 |
C4H2 |
Diacetylene |
7.579 |
6.811 |
0.769 |
C3F6 |
hexafluoropropene |
6.706 |
5.838 |
0.867 |
C10H22 |
Decane |
20.154 |
19.100 |
1.055 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
19.055 |
17.886 |
1.169 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.093 |
13.729 |
1.364 |
N2 |
Nitrogen diatomic |
3.177 |
1.710 |
1.467 |
C10H8 |
Azulene |
19.512 |
15.520 |
3.992 |