species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.264 |
|
|
ClF3 |
Chlorine trifluoride |
2.868 |
7.483 |
-4.615 |
N2 |
Nitrogen diatomic |
-2.792 |
1.710 |
-4.502 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.051 |
12.499 |
-4.448 |
ClF3 |
Chlorine trifluoride |
3.129 |
7.483 |
-4.354 |
SiH3Cl |
chlorosilane |
4.799 |
9.113 |
-4.315 |
PBr3 |
Phosphorus tribromide |
10.197 |
14.380 |
-4.183 |
C16H10 |
Pyrene |
25.780 |
29.720 |
-3.940 |
GeCl4 |
Germanium Tetrachloride |
9.001 |
12.490 |
-3.489 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.407 |
17.886 |
-3.479 |
AsCl3 |
Arsenous trichloride |
8.129 |
11.370 |
-3.241 |
PCl3 |
Phosphorus trichloride |
7.395 |
10.634 |
-3.238 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.077 |
11.301 |
-3.223 |
BBr3 |
Boron tribromide |
8.322 |
11.351 |
-3.029 |
CCl3CHO |
trichloroacetaldehyde |
7.498 |
10.500 |
-3.003 |
SiCl4 |
Silane, tetrachloro- |
8.288 |
11.269 |
-2.981 |
Cl2CS |
Thiophosgene |
6.604 |
9.573 |
-2.968 |
CH2Br2 |
dibromomethane |
5.712 |
8.680 |
-2.968 |
CSe2 |
Carbon diselenide |
8.304 |
11.269 |
-2.965 |
CCl4 |
Carbon tetrachloride |
7.058 |
10.002 |
-2.945 |
BCl3 |
Borane, trichloro- |
5.784 |
8.700 |
-2.916 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.395 |
10.120 |
-2.725 |
As4 |
Arsenic tetramer |
14.649 |
17.293 |
-2.645 |
CHClCCl2 |
Trichloroethylene |
7.147 |
9.751 |
-2.604 |
CFCl3 |
Trichloromonofluoromethane |
5.667 |
8.249 |
-2.583 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.866 |
8.401 |
-2.534 |
CS2 |
Carbon disulfide |
6.219 |
8.749 |
-2.530 |
CHCl3 |
Chloroform |
5.615 |
8.129 |
-2.515 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.144 |
15.610 |
-2.466 |
CH3CHBrCH3 |
i-propyl bromide |
7.183 |
9.600 |
-2.417 |
CH2Cl2 |
Methylene chloride |
4.248 |
6.659 |
-2.411 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.644 |
8.030 |
-2.386 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.818 |
8.150 |
-2.332 |
CH2CHCHCH2 |
1,3-Butadiene |
6.569 |
8.881 |
-2.312 |
HCCCl |
Chloroacetylene |
3.762 |
6.070 |
-2.308 |
C10H8 |
naphthalene |
15.199 |
17.400 |
-2.201 |
CCl2O |
Phosgene |
4.596 |
6.790 |
-2.194 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.012 |
8.161 |
-2.149 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.860 |
8.000 |
-2.141 |
C10H22 |
Decane |
16.960 |
19.100 |
-2.140 |
C9H20 |
Nonane |
15.259 |
17.370 |
-2.111 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.727 |
7.830 |
-2.104 |
CF2Cl2 |
difluorodichloromethane |
4.294 |
6.370 |
-2.076 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.662 |
13.729 |
-2.067 |
BrCN |
Cyanogen bromide |
3.775 |
5.824 |
-2.049 |
C6H15N |
triethylamine |
11.342 |
13.380 |
-2.038 |
C2H3Cl |
Ethene, chloro- |
4.374 |
6.410 |
-2.037 |
P4 |
Phosphorus tetramer |
11.574 |
13.589 |
-2.014 |
Cl2 |
Chlorine diatomic |
2.604 |
4.610 |
-2.006 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.999 |
8.000 |
-2.002 |
BeH2 |
beryllium dihydride |
2.384 |
4.340 |
-1.956 |
H2Se |
Hydrogen selenide |
2.814 |
4.770 |
-1.956 |
CH3Br |
methyl bromide |
3.683 |
5.610 |
-1.927 |
NO2 |
Nitrogen dioxide |
0.990 |
2.910 |
-1.920 |
CH3CH2CH2Br |
n-propyl bromide |
7.165 |
9.070 |
-1.905 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.638 |
6.499 |
-1.861 |
CH3CH2Cl |
Ethyl chloride |
4.730 |
6.590 |
-1.860 |
C2H4S |
Thiirane |
5.076 |
6.910 |
-1.834 |
CH3SCH3 |
Dimethyl sulfide |
5.717 |
7.550 |
-1.833 |
C2H5Br |
Ethyl bromide |
5.449 |
7.280 |
-1.832 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.672 |
6.499 |
-1.828 |
P |
Phosphorus atom |
1.828 |
3.630 |
-1.802 |
C6H12 |
hex-1-ene |
9.898 |
11.650 |
-1.753 |
C5H12 |
Propane, 2,2-dimethyl- |
8.488 |
10.240 |
-1.752 |
CH3CH2SH |
ethanethiol |
5.630 |
7.380 |
-1.749 |
CH2ClCH2OH |
2-Chloroethanol |
5.149 |
6.880 |
-1.731 |
O3 |
Ozone |
1.350 |
3.079 |
-1.729 |
C2H6O2S |
Dimethyl sulfone |
6.674 |
8.401 |
-1.726 |
CH3CH2SH |
ethanethiol |
5.671 |
7.380 |
-1.709 |
C6H5F |
Fluorobenzene |
8.492 |
10.200 |
-1.708 |
CF3Cl |
Methane, chlorotrifluoro- |
2.985 |
4.650 |
-1.665 |
CH3CH2CH2CN |
Butanenitrile |
6.783 |
8.400 |
-1.617 |
C5H10 |
2-Pentene, (E)- |
8.227 |
9.839 |
-1.612 |
C4H5N |
Pyrrole |
6.350 |
7.940 |
-1.590 |
PF3 |
Phosphorus trifluoride |
2.825 |
4.414 |
-1.589 |
SeF6 |
Selenium hexafluoride |
3.750 |
5.320 |
-1.570 |
C5H10O |
3-Pentanone |
8.370 |
9.930 |
-1.559 |
CHOCHCHCH3 |
2-Butenal |
6.944 |
8.500 |
-1.556 |
CHCCH2CH3 |
1-Butyne |
5.856 |
7.410 |
-1.554 |
C4H4O |
Furan |
5.691 |
7.230 |
-1.539 |
C3H4N2 |
1H-Pyrazole |
5.696 |
7.230 |
-1.534 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.259 |
7.769 |
-1.510 |
C4H4S |
Thiophene |
7.509 |
9.010 |
-1.501 |
C6H12 |
Cyclohexane |
9.503 |
11.000 |
-1.497 |
NH2CH2CH2CH3 |
1-Propanamine |
6.219 |
7.700 |
-1.481 |
CH2CHCHO |
Acrolein |
4.900 |
6.379 |
-1.479 |
AsH3 |
Arsine |
3.998 |
5.468 |
-1.470 |
C4H10O |
Methyl propyl ether |
7.399 |
8.860 |
-1.461 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.513 |
7.969 |
-1.457 |
H2S |
Hydrogen sulfide |
2.174 |
3.631 |
-1.456 |
C6H6 |
Benzene |
8.513 |
9.959 |
-1.447 |
C3H7OC3H7 |
di-n-propyl ether |
10.786 |
12.219 |
-1.433 |
C3H4N2 |
1H-Imidazole |
5.667 |
7.090 |
-1.423 |
C5H8O |
Cyclopentanone |
7.830 |
9.250 |
-1.420 |
CH3CCCH3 |
2-Butyne |
6.062 |
7.480 |
-1.418 |
C2F6 |
hexafluoroethane |
3.256 |
4.668 |
-1.412 |
OCS |
Carbonyl sulfide |
3.681 |
5.090 |
-1.409 |
CH3Cl |
Methyl chloride |
3.009 |
4.416 |
-1.407 |
CH3CCH |
propyne |
4.149 |
5.550 |
-1.401 |
CH3CH2COOH |
Propanoic Acid |
5.580 |
6.960 |
-1.380 |
Cl |
Chlorine atom |
0.812 |
2.180 |
-1.368 |
CH2CHCHO |
Acrolein |
5.013 |
6.379 |
-1.366 |
Si2H6 |
disilane |
8.046 |
9.410 |
-1.364 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.526 |
7.880 |
-1.355 |
C5H12 |
Pentane |
8.526 |
9.879 |
-1.353 |
CHOCH2CH2CH3 |
Butanal |
6.829 |
8.180 |
-1.351 |
CF3CHF2 |
pentafluoroethane |
3.274 |
4.623 |
-1.349 |
C4H2 |
Diacetylene |
5.466 |
6.811 |
-1.345 |
C2H5SC2H5 |
Diethyl sulfide |
9.220 |
10.549 |
-1.330 |
C5H10 |
Cyclopentane |
7.852 |
9.170 |
-1.318 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.744 |
8.049 |
-1.305 |
C4H10O |
2-Butanol, (.+/-.)- |
7.267 |
8.570 |
-1.303 |
CH2CHCH2CH3 |
1-Butene |
6.531 |
7.830 |
-1.299 |
C4H8O2 |
Ethyl acetate |
7.338 |
8.620 |
-1.282 |
C3H7ONO |
Propyl nitrite |
7.223 |
8.500 |
-1.277 |
SF6 |
Sulfur Hexafluoride |
3.214 |
4.490 |
-1.276 |
C2H6O2 |
1,2-Ethanediol |
4.436 |
5.710 |
-1.274 |
CH3CH2NH2 |
Ethylamine |
4.597 |
5.870 |
-1.273 |
C4H10O |
1-Butanol |
7.300 |
8.570 |
-1.270 |
C4H10O |
Ethoxy ethane |
7.466 |
8.730 |
-1.264 |
HCl |
Hydrogen chloride |
1.255 |
2.515 |
-1.260 |
C2N2 |
Cyanogen |
3.762 |
5.015 |
-1.252 |
CH3SH |
Methanethiol |
3.934 |
5.186 |
-1.252 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.633 |
7.880 |
-1.248 |
CH3COOCH3 |
methyl acetate |
5.619 |
6.811 |
-1.192 |
C3F6 |
hexafluoropropene |
4.650 |
5.838 |
-1.189 |
C3H6O3 |
1,3,5-Trioxane |
5.833 |
7.020 |
-1.186 |
CH2CO |
Ketene |
3.221 |
4.400 |
-1.178 |
N2H4 |
Hydrazine |
2.287 |
3.460 |
-1.173 |
HCOOC2H5 |
Ethyl formate |
5.716 |
6.880 |
-1.164 |
CH3CH2CHO |
Propanal |
5.190 |
6.350 |
-1.160 |
CH3COOH |
Acetic acid |
3.990 |
5.149 |
-1.159 |
CH2CHCH3 |
Propene |
4.832 |
5.990 |
-1.158 |
C2H2 |
Acetylene |
2.331 |
3.487 |
-1.156 |
GeF4 |
Germanium tetrafluoride |
2.895 |
4.050 |
-1.155 |
CH3CH2CH2CH3 |
Butane |
6.874 |
8.020 |
-1.145 |
CH3CH(CH3)CH3 |
Isobutane |
6.867 |
8.009 |
-1.143 |
C2H5CN |
ethyl cyanide |
5.109 |
6.240 |
-1.131 |
Ar |
Argon atom |
0.566 |
1.664 |
-1.098 |
CH3CONH2 |
Acetamide |
4.573 |
5.670 |
-1.097 |
NF3 |
Nitrogen trifluoride |
1.716 |
2.810 |
-1.094 |
CH3OCH3 |
Dimethyl ether |
4.068 |
5.160 |
-1.092 |
C2H4 |
Ethylene |
3.096 |
4.188 |
-1.091 |
CH3NO2 |
Methane, nitro- |
3.711 |
4.800 |
-1.089 |
CH3CH2OH |
Ethanol |
4.038 |
5.112 |
-1.074 |
CH3COCH3 |
Acetone |
5.198 |
6.270 |
-1.072 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.341 |
4.400 |
-1.058 |
SO2 |
Sulfur dioxide |
2.826 |
3.882 |
-1.057 |
CHONH2 |
formamide |
3.027 |
4.080 |
-1.052 |
CHONH2 |
formamide |
3.035 |
4.080 |
-1.044 |
CH2CCH2 |
allene |
4.648 |
5.690 |
-1.042 |
CH3OCHO |
methyl formate |
4.012 |
5.050 |
-1.038 |
C3H6 |
Cyclopropane |
4.607 |
5.640 |
-1.033 |
C3H7OH |
1-Propanol |
5.647 |
6.670 |
-1.023 |
CF4 |
Carbon tetrafluoride |
1.806 |
2.824 |
-1.018 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.656 |
6.670 |
-1.014 |
F2SO |
Thionyl Fluoride |
2.922 |
3.927 |
-1.005 |
CHF3 |
Methane, trifluoro- |
1.831 |
2.801 |
-0.970 |
C2H4O |
Ethylene oxide |
3.462 |
4.431 |
-0.969 |
SiH4 |
Silane |
3.834 |
4.777 |
-0.944 |
CH2F2 |
Methane, difluoro- |
1.856 |
2.761 |
-0.904 |
SO3 |
Sulfur trioxide |
3.397 |
4.297 |
-0.900 |
HCOOH |
Formic acid |
2.430 |
3.319 |
-0.889 |
PF5 |
Phosphorus pentafluoride |
2.782 |
3.650 |
-0.868 |
PH3 |
Phosphine |
3.372 |
4.237 |
-0.864 |
N2O |
Nitrous oxide |
2.139 |
2.998 |
-0.858 |
HCOOH |
Formic acid |
2.464 |
3.319 |
-0.856 |
O2 |
Oxygen diatomic |
0.708 |
1.562 |
-0.854 |
NO |
Nitric oxide |
0.853 |
1.698 |
-0.845 |
O2 |
Oxygen diatomic |
0.718 |
1.562 |
-0.844 |
SiF4 |
Silicon tetrafluoride |
2.483 |
3.319 |
-0.836 |
CH3OH |
Methyl alcohol |
2.378 |
3.210 |
-0.831 |
CH3NHCH3 |
Dimethylamine |
4.617 |
5.447 |
-0.830 |
CH3NH2 |
methyl amine |
2.924 |
3.754 |
-0.830 |
CH3CN |
Acetonitrile |
3.467 |
4.280 |
-0.813 |
H2CO |
Formaldehyde |
1.959 |
2.770 |
-0.811 |
NH3 |
Ammonia |
1.295 |
2.103 |
-0.808 |
HCN |
Hydrogen cyanide |
1.805 |
2.593 |
-0.789 |
C3H2N2 |
Malononitrile |
5.029 |
5.790 |
-0.761 |
BF3 |
Borane, trifluoro- |
1.660 |
2.420 |
-0.759 |
N(CH3)3 |
Trimethylamine |
6.326 |
7.076 |
-0.750 |
H2O |
Water |
0.774 |
1.501 |
-0.727 |
C3H8 |
Propane |
5.233 |
5.921 |
-0.688 |
CH3CHO |
Acetaldehyde |
3.629 |
4.278 |
-0.649 |
CH3F |
Methyl fluoride |
1.903 |
2.540 |
-0.637 |
C2H6 |
Ethane |
3.595 |
4.226 |
-0.631 |
CO |
Carbon monoxide |
1.333 |
1.953 |
-0.621 |
B2H6 |
Diborane |
4.517 |
5.115 |
-0.599 |
F2 |
Fluorine diatomic |
0.565 |
1.160 |
-0.595 |
CO2 |
Carbon dioxide |
1.915 |
2.507 |
-0.592 |
GeH4 |
Germane |
4.216 |
4.770 |
-0.554 |
N2 |
Nitrogen diatomic |
1.208 |
1.710 |
-0.502 |
CH4 |
Methane |
1.952 |
2.448 |
-0.496 |
CO |
Carbon monoxide |
1.465 |
1.953 |
-0.488 |
C5H8 |
Spiropentane |
7.589 |
8.049 |
-0.461 |
HF |
Hydrogen fluoride |
0.364 |
0.800 |
-0.436 |
H2 |
Hydrogen diatomic |
0.437 |
0.787 |
-0.351 |
Ne |
Neon atom |
0.071 |
0.381 |
-0.310 |
C5H12 |
Butane, 2-methyl- |
8.468 |
8.770 |
-0.302 |
H2+ |
Hydrogen cation |
0.362 |
0.469 |
-0.107 |
Be |
Beryllium atom |
6.031 |
5.600 |
0.431 |
C10H8 |
Azulene |
16.928 |
15.520 |
1.408 |
Li |
Lithium atom |
32.516 |
24.330 |
8.186 |
CaO |
Calcium monoxide |
11.940 |
2.841 |
9.100 |