species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.875 |
|
|
N2 |
Nitrogen diatomic |
-4.718 |
1.710 |
-6.428 |
ClF3 |
Chlorine trifluoride |
3.209 |
7.483 |
-4.274 |
ClF3 |
Chlorine trifluoride |
3.684 |
7.483 |
-3.800 |
SiH3Cl |
chlorosilane |
5.424 |
9.113 |
-3.689 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.813 |
12.499 |
-3.687 |
C16H10 |
Pyrene |
26.946 |
29.720 |
-2.773 |
PBr3 |
Phosphorus tribromide |
11.754 |
14.380 |
-2.626 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.860 |
11.301 |
-2.441 |
CHBr3 |
bromoform |
9.452 |
11.840 |
-2.388 |
PCl3 |
Phosphorus trichloride |
8.516 |
10.634 |
-2.118 |
AsCl3 |
Arsenous trichloride |
9.300 |
11.370 |
-2.071 |
NO2 |
Nitrogen dioxide |
0.922 |
2.910 |
-1.988 |
Cl2CS |
Thiophosgene |
7.725 |
9.573 |
-1.847 |
CH2Br2 |
dibromomethane |
6.850 |
8.680 |
-1.830 |
CCl3CHO |
trichloroacetaldehyde |
8.686 |
10.500 |
-1.815 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.094 |
17.886 |
-1.792 |
BCl3 |
Borane, trichloro- |
6.923 |
8.700 |
-1.777 |
BeH2 |
beryllium dihydride |
2.582 |
4.340 |
-1.759 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.868 |
15.610 |
-1.742 |
CSe2 |
Carbon diselenide |
9.560 |
11.269 |
-1.709 |
CCl4 |
Carbon tetrachloride |
8.377 |
10.002 |
-1.625 |
CS2 |
Carbon disulfide |
7.153 |
8.749 |
-1.596 |
CH2Cl2 |
Methylene chloride |
5.073 |
6.659 |
-1.586 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.551 |
10.120 |
-1.568 |
HCCCl |
Chloroacetylene |
4.511 |
6.070 |
-1.558 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.857 |
8.401 |
-1.543 |
CFCl3 |
Trichloromonofluoromethane |
6.781 |
8.249 |
-1.468 |
BBr3 |
Boron tribromide |
9.884 |
11.351 |
-1.467 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.568 |
8.030 |
-1.462 |
CHCl3 |
Chloroform |
6.706 |
8.129 |
-1.424 |
O3 |
Ozone |
1.660 |
3.079 |
-1.419 |
C2H3Cl |
Ethene, chloro- |
5.022 |
6.410 |
-1.388 |
C5H11Cl |
Pentane, 1-chloro- |
10.630 |
12.000 |
-1.370 |
C10H8 |
naphthalene |
16.033 |
17.400 |
-1.366 |
C6H5CHO |
benzaldehyde |
11.435 |
12.800 |
-1.365 |
CCl2O |
Phosgene |
5.449 |
6.790 |
-1.341 |
BrCN |
Cyanogen bromide |
4.494 |
5.824 |
-1.330 |
Cl2 |
Chlorine diatomic |
3.301 |
4.610 |
-1.309 |
As4 |
Arsenic tetramer |
15.988 |
17.293 |
-1.305 |
C6H15N |
triethylamine |
12.109 |
13.380 |
-1.271 |
C9H20 |
Nonane |
16.102 |
17.370 |
-1.268 |
C2H6O2S |
Dimethyl sulfone |
7.147 |
8.401 |
-1.254 |
CH3CH2Cl |
Ethyl chloride |
5.338 |
6.590 |
-1.252 |
C2H4S |
Thiirane |
5.658 |
6.910 |
-1.251 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.911 |
8.161 |
-1.249 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.768 |
8.000 |
-1.233 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.274 |
6.499 |
-1.225 |
C10H22 |
Decane |
17.883 |
19.100 |
-1.216 |
PF3 |
Phosphorus trifluoride |
3.203 |
4.414 |
-1.212 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.297 |
6.499 |
-1.203 |
CH3SCH3 |
Dimethyl sulfide |
6.367 |
7.550 |
-1.183 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.653 |
7.830 |
-1.177 |
CF2Cl2 |
difluorodichloromethane |
5.205 |
6.370 |
-1.165 |
CH3CH2CH2CN |
Butanenitrile |
7.293 |
8.400 |
-1.107 |
C6H12 |
hex-1-ene |
10.549 |
11.650 |
-1.101 |
C6H10O |
cyclohexanone |
9.960 |
11.061 |
-1.101 |
SeF6 |
Selenium hexafluoride |
4.229 |
5.320 |
-1.090 |
CH3CH2SH |
ethanethiol |
6.294 |
7.380 |
-1.085 |
C6H5OH |
phenol |
9.834 |
10.909 |
-1.075 |
P |
Phosphorus atom |
2.560 |
3.630 |
-1.070 |
C5H5N |
Pyridine |
8.426 |
9.493 |
-1.067 |
CH3CH2SH |
ethanethiol |
6.344 |
7.380 |
-1.036 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.851 |
9.879 |
-1.029 |
CH2ClCH2OH |
2-Chloroethanol |
5.854 |
6.880 |
-1.026 |
CH2CHCHO |
Acrolein |
5.369 |
6.379 |
-1.010 |
CHCCH2CH3 |
1-Butyne |
6.403 |
7.410 |
-1.007 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.767 |
7.769 |
-1.003 |
AsH3 |
Arsine |
4.467 |
5.468 |
-1.001 |
CHOCHCHCH3 |
2-Butenal |
7.515 |
8.500 |
-0.985 |
C4H4O |
Furan |
6.254 |
7.230 |
-0.975 |
CF3Cl |
Methane, chlorotrifluoro- |
3.676 |
4.650 |
-0.974 |
C4H5N |
Pyrrole |
6.974 |
7.940 |
-0.966 |
C5H8O |
Cyclopentanone |
8.284 |
9.250 |
-0.965 |
C5H10O |
3-Pentanone |
8.966 |
9.930 |
-0.964 |
NH2CH2CH2CH3 |
1-Propanamine |
6.736 |
7.700 |
-0.963 |
C6H10 |
1-Hexyne |
9.945 |
10.900 |
-0.956 |
Si2H6 |
disilane |
8.467 |
9.410 |
-0.942 |
C6H5NH2 |
aniline |
10.642 |
11.581 |
-0.939 |
H2S |
Hydrogen sulfide |
2.699 |
3.631 |
-0.931 |
CH3CCH |
propyne |
4.625 |
5.550 |
-0.925 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.051 |
7.969 |
-0.919 |
C4H10O |
Methyl propyl ether |
7.949 |
8.860 |
-0.911 |
C6H5Cl |
chlorobenzene |
10.952 |
11.861 |
-0.908 |
Cl |
Chlorine atom |
1.281 |
2.180 |
-0.899 |
CH3Cl |
Methyl chloride |
3.535 |
4.416 |
-0.881 |
CH2CHCHO |
Acrolein |
5.507 |
6.379 |
-0.872 |
C6H6 |
Benzene |
9.095 |
9.959 |
-0.864 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.030 |
7.880 |
-0.850 |
CHOCH2CH2CH3 |
Butanal |
7.332 |
8.180 |
-0.848 |
CH3CH2COOH |
Propanoic Acid |
6.118 |
6.960 |
-0.843 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.895 |
13.729 |
-0.835 |
SF6 |
Sulfur Hexafluoride |
3.659 |
4.490 |
-0.831 |
C3H4N2 |
1H-Imidazole |
6.282 |
7.090 |
-0.808 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.245 |
8.049 |
-0.804 |
CH2CHCH2CH3 |
1-Butene |
7.028 |
7.830 |
-0.802 |
C4H5N |
(E)-2-Butenenitrile |
7.399 |
8.201 |
-0.802 |
HCl |
Hydrogen chloride |
1.726 |
2.515 |
-0.789 |
OCS |
Carbonyl sulfide |
4.301 |
5.090 |
-0.789 |
C2N2 |
Cyanogen |
4.230 |
5.015 |
-0.784 |
GeF4 |
Germanium tetrafluoride |
3.287 |
4.050 |
-0.762 |
CH2CO |
Ketene |
3.644 |
4.400 |
-0.756 |
C2H4 |
Ethylene |
3.437 |
4.188 |
-0.751 |
CF3CHF2 |
pentafluoroethane |
3.873 |
4.623 |
-0.750 |
N2H4 |
Hydrazine |
2.711 |
3.460 |
-0.749 |
NF3 |
Nitrogen trifluoride |
2.061 |
2.810 |
-0.748 |
C6H5NO2 |
Nitrobenzene |
11.511 |
12.259 |
-0.748 |
C4H4S |
Thiophene |
8.266 |
9.010 |
-0.743 |
CH2CHCH3 |
Propene |
5.248 |
5.990 |
-0.741 |
CH3CH2CHO |
Propanal |
5.616 |
6.350 |
-0.733 |
C4H10O |
1-Butanol |
7.839 |
8.570 |
-0.731 |
C2F6 |
hexafluoroethane |
3.944 |
4.668 |
-0.724 |
C2H2 |
Acetylene |
2.771 |
3.487 |
-0.716 |
C4H10O |
Ethoxy ethane |
8.022 |
8.730 |
-0.707 |
Ar |
Argon atom |
0.962 |
1.664 |
-0.702 |
C2H5CN |
ethyl cyanide |
5.539 |
6.240 |
-0.701 |
CH3COOH |
Acetic acid |
4.449 |
5.149 |
-0.700 |
CH3OCH3 |
Dimethyl ether |
4.464 |
5.160 |
-0.696 |
C3H6 |
Cyclopropane |
4.945 |
5.640 |
-0.695 |
C3H7ONO |
Propyl nitrite |
7.805 |
8.500 |
-0.694 |
CH3CH2OH |
Ethanol |
4.419 |
5.112 |
-0.693 |
CH3CH2CH2CH3 |
Butane |
7.328 |
8.020 |
-0.692 |
CH3CH(CH3)CH3 |
Isobutane |
7.325 |
8.009 |
-0.685 |
C4H8O2 |
Ethyl acetate |
7.947 |
8.620 |
-0.673 |
CH3SH |
Methanethiol |
4.518 |
5.186 |
-0.668 |
C2H4O |
Ethylene oxide |
3.763 |
4.431 |
-0.667 |
CH3NO2 |
Methane, nitro- |
4.134 |
4.800 |
-0.665 |
SO2 |
Sulfur dioxide |
3.221 |
3.882 |
-0.661 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.939 |
9.591 |
-0.652 |
F2SO |
Thionyl Fluoride |
3.281 |
3.927 |
-0.646 |
HCOOC2H5 |
Ethyl formate |
6.235 |
6.880 |
-0.645 |
C4H2 |
Diacetylene |
6.170 |
6.811 |
-0.641 |
CH3COCH3 |
Acetone |
5.633 |
6.270 |
-0.637 |
CHONH2 |
formamide |
3.452 |
4.080 |
-0.627 |
CHONH2 |
formamide |
3.453 |
4.080 |
-0.627 |
O2 |
Oxygen diatomic |
0.936 |
1.562 |
-0.626 |
C3H6O3 |
1,3,5-Trioxane |
6.401 |
7.020 |
-0.618 |
O2 |
Oxygen diatomic |
0.945 |
1.562 |
-0.617 |
CH2F2 |
Methane, difluoro- |
2.159 |
2.761 |
-0.602 |
CHF3 |
Methane, trifluoro- |
2.208 |
2.801 |
-0.593 |
SiH4 |
Silane |
4.189 |
4.777 |
-0.589 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.811 |
4.400 |
-0.588 |
CH3OCHO |
methyl formate |
4.462 |
5.050 |
-0.588 |
CH2CCH2 |
allene |
5.114 |
5.690 |
-0.576 |
C3H7OH |
1-Propanol |
6.103 |
6.670 |
-0.567 |
SO3 |
Sulfur trioxide |
3.736 |
4.297 |
-0.561 |
H2CO |
Formaldehyde |
2.214 |
2.770 |
-0.556 |
C3H7OH |
1-Propanol |
6.117 |
6.670 |
-0.553 |
NO |
Nitric oxide |
1.149 |
1.698 |
-0.549 |
N2O |
Nitrous oxide |
2.451 |
2.998 |
-0.547 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.138 |
6.670 |
-0.532 |
CH3OH |
Methyl alcohol |
2.688 |
3.210 |
-0.521 |
C2H5SC2H5 |
Diethyl sulfide |
10.033 |
10.549 |
-0.517 |
HCOOH |
Formic acid |
2.804 |
3.319 |
-0.515 |
NH3 |
Ammonia |
1.591 |
2.103 |
-0.512 |
B2H6 |
Diborane |
4.608 |
5.115 |
-0.508 |
HCN |
Hydrogen cyanide |
2.095 |
2.593 |
-0.499 |
PF5 |
Phosphorus pentafluoride |
3.167 |
3.650 |
-0.483 |
CH3NH2 |
methyl amine |
3.273 |
3.754 |
-0.480 |
HCOOH |
Formic acid |
2.847 |
3.319 |
-0.472 |
H2O |
Water |
1.032 |
1.501 |
-0.469 |
CH3CN |
Acetonitrile |
3.832 |
4.280 |
-0.448 |
C3F6 |
hexafluoropropene |
5.397 |
5.838 |
-0.442 |
PH3 |
Phosphine |
3.809 |
4.237 |
-0.428 |
F2 |
Fluorine diatomic |
0.743 |
1.160 |
-0.417 |
CH3F |
Methyl fluoride |
2.147 |
2.540 |
-0.393 |
CH3NHCH3 |
Dimethylamine |
5.056 |
5.447 |
-0.392 |
CO |
Carbon monoxide |
1.565 |
1.953 |
-0.388 |
C2H6 |
Ethane |
3.895 |
4.226 |
-0.331 |
C3H8 |
Propane |
5.609 |
5.921 |
-0.313 |
CH3CHO |
Acetaldehyde |
3.973 |
4.278 |
-0.305 |
N2 |
Nitrogen diatomic |
1.411 |
1.710 |
-0.299 |
FCN |
Cyanogen fluoride |
2.261 |
2.550 |
-0.289 |
CO2 |
Carbon dioxide |
2.223 |
2.507 |
-0.284 |
HF |
Hydrogen fluoride |
0.527 |
0.800 |
-0.273 |
CH4 |
Methane |
2.184 |
2.448 |
-0.265 |
GeH4 |
Germane |
4.522 |
4.770 |
-0.248 |
Ne |
Neon atom |
0.152 |
0.381 |
-0.229 |
H2 |
Hydrogen diatomic |
0.575 |
0.787 |
-0.213 |
N(CH3)3 |
Trimethylamine |
6.880 |
7.076 |
-0.196 |
H2+ |
Hydrogen cation |
0.617 |
0.469 |
0.148 |
C5H12 |
Butane, 2-methyl- |
8.994 |
8.770 |
0.225 |
Li |
Lithium atom |
24.872 |
24.330 |
0.542 |
Be |
Beryllium atom |
6.194 |
5.600 |
0.594 |
C10H8 |
Azulene |
17.745 |
15.520 |
2.225 |
CaO |
Calcium monoxide |
9.343 |
2.841 |
6.502 |