species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.321 |
|
|
ClF3 |
Chlorine trifluoride |
4.521 |
7.483 |
-2.963 |
SiH3Cl |
chlorosilane |
6.647 |
9.113 |
-2.467 |
ClF3 |
Chlorine trifluoride |
5.033 |
7.483 |
-2.450 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
10.389 |
12.499 |
-2.111 |
BeH2 |
beryllium dihydride |
3.249 |
4.340 |
-1.091 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
10.480 |
11.301 |
-0.820 |
CH2CHCHCH2 |
1,3-Butadiene |
8.298 |
8.881 |
-0.583 |
CS2 |
Carbon disulfide |
8.186 |
8.749 |
-0.563 |
CSe2 |
Carbon diselenide |
10.752 |
11.269 |
-0.518 |
HCCCl |
Chloroacetylene |
5.631 |
6.070 |
-0.439 |
C5H12O |
1-Pentanol |
11.155 |
11.581 |
-0.426 |
O3 |
Ozone |
2.763 |
3.079 |
-0.317 |
BCl3 |
Borane, trichloro- |
8.440 |
8.700 |
-0.260 |
BrCN |
Cyanogen bromide |
5.617 |
5.824 |
-0.207 |
HBr |
hydrogen bromide |
3.411 |
3.616 |
-0.205 |
PF3 |
Phosphorus trifluoride |
4.212 |
4.414 |
-0.202 |
Cl2 |
Chlorine diatomic |
4.437 |
4.610 |
-0.173 |
H2Se |
Hydrogen selenide |
4.612 |
4.770 |
-0.158 |
CH3Br |
methyl bromide |
5.465 |
5.610 |
-0.145 |
C2H3Cl |
Ethene, chloro- |
6.273 |
6.410 |
-0.138 |
CH2Cl2 |
Methylene chloride |
6.522 |
6.659 |
-0.137 |
NO2 |
Nitrogen dioxide |
2.804 |
2.910 |
-0.107 |
CH3CH2Cl |
Ethyl chloride |
6.494 |
6.590 |
-0.096 |
C2H4S |
Thiirane |
6.817 |
6.910 |
-0.093 |
Ne |
Neon atom |
0.317 |
0.381 |
-0.064 |
N2O |
Nitrous oxide |
2.936 |
2.998 |
-0.062 |
CH2CHCHCH2 |
1,3-Butadiene |
8.829 |
8.881 |
-0.052 |
O2 |
Oxygen diatomic |
1.520 |
1.562 |
-0.042 |
AsH3 |
Arsine |
5.430 |
5.468 |
-0.038 |
HCl |
Hydrogen chloride |
2.492 |
2.515 |
-0.023 |
H2+ |
Hydrogen cation |
0.455 |
0.469 |
-0.015 |
H2O |
Water |
1.492 |
1.501 |
-0.009 |
OCS |
Carbonyl sulfide |
5.082 |
5.090 |
-0.009 |
HCN |
Hydrogen cyanide |
2.593 |
2.593 |
0.000 |
F2 |
Fluorine diatomic |
1.161 |
1.160 |
0.001 |
CH2CO |
Ketene |
4.404 |
4.400 |
0.004 |
H2CO |
Formaldehyde |
2.775 |
2.770 |
0.005 |
Br2 |
Bromine diatomic |
6.443 |
6.431 |
0.012 |
HF |
Hydrogen fluoride |
0.814 |
0.800 |
0.013 |
H2S |
Hydrogen sulfide |
3.647 |
3.631 |
0.016 |
NO |
Nitric oxide |
1.719 |
1.698 |
0.021 |
CH3Cl |
Methyl chloride |
4.440 |
4.416 |
0.024 |
CH2Br2 |
dibromomethane |
8.709 |
8.680 |
0.029 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.540 |
6.499 |
0.040 |
CH2F2 |
Methane, difluoro- |
2.803 |
2.761 |
0.043 |
C3H6 |
Cyclopropane |
5.683 |
5.640 |
0.043 |
C2H2 |
Acetylene |
3.532 |
3.487 |
0.045 |
CO |
Carbon monoxide |
2.001 |
1.953 |
0.048 |
HD |
Deuterium hydride |
0.840 |
0.791 |
0.049 |
H2 |
Hydrogen diatomic |
0.840 |
0.787 |
0.052 |
C2H4O |
Ethylene oxide |
4.486 |
4.431 |
0.055 |
D2 |
Deuterium diatomic |
0.840 |
0.783 |
0.057 |
C5H12 |
Propane, 2,2-dimethyl- |
10.301 |
10.240 |
0.062 |
C2H4 |
Ethylene |
4.258 |
4.188 |
0.070 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.570 |
6.499 |
0.071 |
CCl2O |
Phosgene |
6.876 |
6.790 |
0.086 |
N2O4 |
Dinitrogen tetroxide |
6.585 |
6.495 |
0.090 |
CO2 |
Carbon dioxide |
2.601 |
2.507 |
0.093 |
N2 |
Nitrogen diatomic |
1.807 |
1.710 |
0.097 |
PCl3 |
Phosphorus trichloride |
10.754 |
10.634 |
0.120 |
CH3SCH3 |
Dimethyl sulfide |
7.672 |
7.550 |
0.122 |
NH3 |
Ammonia |
2.228 |
2.103 |
0.125 |
Cl2CS |
Thiophosgene |
9.701 |
9.573 |
0.128 |
CH3F |
Methyl fluoride |
2.672 |
2.540 |
0.132 |
CH3CH2CH2CN |
Butanenitrile |
8.534 |
8.400 |
0.134 |
NF3 |
Nitrogen trifluoride |
2.947 |
2.810 |
0.138 |
CHF3 |
Methane, trifluoro- |
2.945 |
2.801 |
0.145 |
BF3 |
Borane, trifluoro- |
2.565 |
2.420 |
0.145 |
CH3CCH |
propyne |
5.696 |
5.550 |
0.146 |
C2N2 |
Cyanogen |
5.162 |
5.015 |
0.147 |
CH3OH |
Methyl alcohol |
3.359 |
3.210 |
0.149 |
SO2 |
Sulfur dioxide |
4.054 |
3.882 |
0.171 |
CHBr3 |
bromoform |
12.016 |
11.840 |
0.177 |
CH4 |
Methane |
2.628 |
2.448 |
0.180 |
AsCl3 |
Arsenous trichloride |
11.556 |
11.370 |
0.186 |
C5H10 |
Cyclopentane |
9.359 |
9.170 |
0.189 |
B2H6 |
Diborane |
5.305 |
5.115 |
0.190 |
CF4 |
Carbon tetrafluoride |
3.026 |
2.824 |
0.201 |
CH3CH2OH |
Ethanol |
5.314 |
5.112 |
0.202 |
N2H4 |
Hydrazine |
3.662 |
3.460 |
0.202 |
CH2CHCHO |
Acrolein |
6.597 |
6.379 |
0.218 |
C6H12 |
Cyclohexane |
11.218 |
11.000 |
0.218 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.249 |
8.030 |
0.218 |
PBr3 |
Phosphorus tribromide |
14.599 |
14.380 |
0.219 |
CF3Cl |
Methane, chlorotrifluoro- |
4.871 |
4.650 |
0.221 |
HCOOH |
Formic acid |
3.548 |
3.319 |
0.229 |
P |
Phosphorus atom |
3.866 |
3.630 |
0.236 |
CH3NO2 |
Methane, nitro- |
5.039 |
4.800 |
0.239 |
CH3OCH3 |
Dimethyl ether |
5.401 |
5.160 |
0.241 |
C2H6 |
Ethane |
4.485 |
4.226 |
0.259 |
CH3CH2SH |
ethanethiol |
7.641 |
7.380 |
0.261 |
CF3Br |
Bromotrifluoromethane |
5.914 |
5.650 |
0.263 |
CH3CH2NH2 |
Ethylamine |
6.134 |
5.870 |
0.264 |
SiH4 |
Silane |
5.046 |
4.777 |
0.268 |
CH3COOH |
Acetic acid |
5.421 |
5.149 |
0.272 |
CH3CH(NH2)CH3 |
2-Propanamine |
8.045 |
7.769 |
0.275 |
C2H6 |
Ethane |
4.502 |
4.226 |
0.276 |
C4H4O |
Furan |
7.516 |
7.230 |
0.286 |
C2H5CN |
ethyl cyanide |
6.535 |
6.240 |
0.295 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.709 |
8.401 |
0.309 |
CHCCH2CH3 |
1-Butyne |
7.721 |
7.410 |
0.311 |
NH2CH2CH2CH3 |
1-Propanamine |
8.013 |
7.700 |
0.314 |
C2H6O2 |
1,2-Ethanediol |
6.029 |
5.710 |
0.319 |
C3H4N2 |
1H-Pyrazole |
7.549 |
7.230 |
0.319 |
C5H8O |
Cyclopentanone |
9.571 |
9.250 |
0.322 |
CH3CN |
Acetonitrile |
4.603 |
4.280 |
0.324 |
C2H5Br |
Ethyl bromide |
7.608 |
7.280 |
0.327 |
CH3CH2SH |
ethanethiol |
7.708 |
7.380 |
0.328 |
CH3CH2CHO |
Propanal |
6.678 |
6.350 |
0.328 |
CH2CHCH3 |
Propene |
6.319 |
5.990 |
0.329 |
CH3CH2COOH |
Propanoic Acid |
7.291 |
6.960 |
0.330 |
HCOOH |
Formic acid |
3.651 |
3.319 |
0.332 |
CH3NH2 |
methyl amine |
4.086 |
3.754 |
0.333 |
C5H5N |
Pyridine |
9.828 |
9.493 |
0.335 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.746 |
4.400 |
0.346 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.502 |
8.150 |
0.352 |
CH2ClCH2OH |
2-Chloroethanol |
7.235 |
6.880 |
0.355 |
CH3OCHO |
methyl formate |
5.415 |
5.050 |
0.365 |
CHONH2 |
formamide |
4.449 |
4.080 |
0.369 |
CHONH2 |
formamide |
4.451 |
4.080 |
0.371 |
CH3CH2CH2CH3 |
Butane |
8.392 |
8.020 |
0.372 |
CH3CH(CH3)CH3 |
Isobutane |
8.395 |
8.009 |
0.385 |
CH2CHCHO |
Acrolein |
6.766 |
6.379 |
0.386 |
SO3 |
Sulfur trioxide |
4.687 |
4.297 |
0.390 |
As4 |
Arsenic tetramer |
17.683 |
17.293 |
0.390 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.651 |
10.260 |
0.390 |
P4 |
Phosphorus tetramer |
13.993 |
13.589 |
0.405 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.460 |
8.049 |
0.411 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.572 |
8.161 |
0.411 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.412 |
8.000 |
0.411 |
CF3CHF2 |
pentafluoroethane |
5.037 |
4.623 |
0.414 |
C5H10 |
2-Pentene, (E)- |
10.257 |
9.839 |
0.417 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
8.308 |
7.880 |
0.427 |
C2H6O2S |
Dimethyl sulfone |
8.829 |
8.401 |
0.429 |
CH3SH |
Methanethiol |
5.617 |
5.186 |
0.431 |
CF2Cl2 |
difluorodichloromethane |
6.804 |
6.370 |
0.433 |
C2H8N2 |
Ethylenediamine |
7.635 |
7.200 |
0.435 |
F2SO |
Thionyl Fluoride |
4.371 |
3.927 |
0.444 |
CHOCH2CH2CH3 |
Butanal |
8.627 |
8.180 |
0.447 |
CH3COCH3 |
Acetone |
6.724 |
6.270 |
0.455 |
PH3 |
Phosphine |
4.696 |
4.237 |
0.459 |
C4H10O |
Methyl propyl ether |
9.322 |
8.860 |
0.462 |
C5H12 |
Pentane |
10.356 |
9.879 |
0.477 |
GeF4 |
Germanium tetrafluoride |
4.527 |
4.050 |
0.477 |
C4H5N |
Pyrrole |
8.419 |
7.940 |
0.479 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.311 |
7.830 |
0.481 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.606 |
10.120 |
0.486 |
C5H10O |
3-Pentanone |
10.416 |
9.930 |
0.487 |
Si2H6 |
disilane |
9.907 |
9.410 |
0.498 |
CH3CCCH3 |
2-Butyne |
7.979 |
7.480 |
0.499 |
CH2CHCH2CH3 |
1-Butene |
8.334 |
7.830 |
0.504 |
CFCl3 |
Trichloromonofluoromethane |
8.753 |
8.249 |
0.504 |
SiF4 |
Silicon tetrafluoride |
3.825 |
3.319 |
0.506 |
C2F6 |
hexafluoroethane |
5.176 |
4.668 |
0.508 |
C5H11Cl |
Pentane, 1-chloro- |
12.512 |
12.000 |
0.512 |
CHCl3 |
Chloroform |
8.646 |
8.129 |
0.516 |
C3H7OH |
1-Propanol |
7.190 |
6.670 |
0.520 |
C3H8 |
Propane |
6.442 |
5.921 |
0.521 |
C3H4N2 |
1H-Imidazole |
7.611 |
7.090 |
0.521 |
HCOOC2H5 |
Ethyl formate |
7.403 |
6.880 |
0.523 |
CH3COOCH3 |
methyl acetate |
7.346 |
6.811 |
0.536 |
CH3CHCHCH3 |
2-Butene, (E)- |
8.418 |
7.880 |
0.538 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
10.427 |
9.879 |
0.548 |
BBr3 |
Boron tribromide |
11.913 |
11.351 |
0.562 |
C4H10O |
2-Butanol, (.+/-.)- |
9.144 |
8.570 |
0.575 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
8.577 |
8.000 |
0.577 |
CH3CHO |
Acetaldehyde |
4.856 |
4.278 |
0.578 |
GeCl4 |
Germanium Tetrachloride |
13.072 |
12.490 |
0.582 |
CH2CCH2 |
allene |
6.284 |
5.690 |
0.594 |
C4H10O |
1-Butanol |
9.177 |
8.570 |
0.607 |
CH3CHOHCH3 |
Isopropyl alcohol |
7.278 |
6.670 |
0.608 |
C5H10O |
2-Pentanone |
10.542 |
9.930 |
0.612 |
CHOCHCHCH3 |
2-Butenal |
9.122 |
8.500 |
0.622 |
CH3CONH2 |
Acetamide |
6.298 |
5.670 |
0.628 |
CO |
Carbon monoxide |
2.583 |
1.953 |
0.630 |
C6H6 |
Benzene |
10.624 |
9.959 |
0.665 |
C5H12O |
Propane, 1-ethoxy- |
11.346 |
10.680 |
0.666 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.668 |
8.000 |
0.668 |
C4H10O |
Ethoxy ethane |
9.400 |
8.730 |
0.670 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.654 |
7.969 |
0.684 |
C6H5OH |
phenol |
11.594 |
10.909 |
0.684 |
C6H5CHO |
benzaldehyde |
13.488 |
12.800 |
0.688 |
CH3NHCH3 |
Dimethylamine |
6.136 |
5.447 |
0.689 |
C6H12 |
hex-1-ene |
12.345 |
11.650 |
0.695 |
CCl4 |
Carbon tetrachloride |
10.697 |
10.002 |
0.695 |
SF6 |
Sulfur Hexafluoride |
5.193 |
4.490 |
0.703 |
C6H14 |
Hexane |
12.344 |
11.630 |
0.714 |
C4H8O2 |
1,4-Dioxane |
9.148 |
8.430 |
0.718 |
N2 |
Nitrogen diatomic |
2.433 |
1.710 |
0.723 |
C4H8O2 |
Ethyl acetate |
9.347 |
8.620 |
0.727 |
GeH4 |
Germane |
5.508 |
4.770 |
0.738 |
C4H5N |
(E)-2-Butenenitrile |
8.943 |
8.201 |
0.743 |
C3H7ONO |
Propyl nitrite |
9.250 |
8.500 |
0.750 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
10.344 |
9.591 |
0.753 |
CHClCCl2 |
Trichloroethylene |
10.506 |
9.751 |
0.755 |
C3H6O3 |
1,3,5-Trioxane |
7.775 |
7.020 |
0.756 |
SiCl4 |
Silane, tetrachloro- |
12.032 |
11.269 |
0.762 |
PF5 |
Phosphorus pentafluoride |
4.414 |
3.650 |
0.764 |
C3H8O3 |
1,2,3-Propanetriol |
8.626 |
7.860 |
0.766 |
C4H4S |
Thiophene |
9.819 |
9.010 |
0.810 |
C6H10 |
1-Hexyne |
11.752 |
10.900 |
0.852 |
C3H2N2 |
Malononitrile |
6.680 |
5.790 |
0.890 |
C4H2 |
Diacetylene |
7.707 |
6.811 |
0.896 |
C4H2 |
Diacetylene |
7.707 |
6.811 |
0.897 |
C6H5Cl |
chlorobenzene |
12.911 |
11.861 |
1.050 |
C6H5NH2 |
aniline |
12.637 |
11.581 |
1.056 |
C3F6 |
hexafluoropropene |
6.896 |
5.838 |
1.058 |
C5H8 |
Spiropentane |
9.178 |
8.049 |
1.129 |
C10H8 |
naphthalene |
18.561 |
17.400 |
1.161 |
C6H5CHCH2 |
Styrene |
15.574 |
14.409 |
1.164 |
N(CH3)3 |
Trimethylamine |
8.292 |
7.076 |
1.216 |
C2H5SC2H5 |
Diethyl sulfide |
11.813 |
10.549 |
1.264 |
C10H22 |
Decane |
20.400 |
19.100 |
1.300 |
C6H5NO2 |
Nitrobenzene |
13.634 |
12.259 |
1.374 |
C5H12 |
Butane, 2-methyl- |
10.270 |
8.770 |
1.501 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.310 |
13.729 |
1.580 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
19.555 |
17.886 |
1.669 |
C10H8 |
Azulene |
20.125 |
15.520 |
4.605 |
MgO |
magnesium oxide |
8.187 |
1.750 |
6.437 |