species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
9.195 |
|
|
ClF3 |
Chlorine trifluoride |
4.274 |
7.483 |
-3.209 |
ClF3 |
Chlorine trifluoride |
4.808 |
7.483 |
-2.676 |
SiH3Cl |
chlorosilane |
6.681 |
9.113 |
-2.433 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
10.351 |
12.499 |
-2.148 |
BeH2 |
beryllium dihydride |
3.322 |
4.340 |
-1.018 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
10.426 |
11.301 |
-0.874 |
C6H5Br |
bromobenzene |
13.893 |
14.700 |
-0.807 |
CSe2 |
Carbon diselenide |
10.473 |
11.269 |
-0.797 |
CH2CHCHCH2 |
1,3-Butadiene |
8.201 |
8.881 |
-0.680 |
CS2 |
Carbon disulfide |
8.079 |
8.749 |
-0.670 |
HCCCl |
Chloroacetylene |
5.583 |
6.070 |
-0.486 |
C5H12O |
1-Pentanol |
11.149 |
11.581 |
-0.432 |
O3 |
Ozone |
2.677 |
3.079 |
-0.402 |
BCl3 |
Borane, trichloro- |
8.329 |
8.700 |
-0.371 |
BrCN |
Cyanogen bromide |
5.505 |
5.824 |
-0.319 |
Cl2 |
Chlorine diatomic |
4.366 |
4.610 |
-0.244 |
As4 |
Arsenic tetramer |
17.052 |
17.293 |
-0.241 |
HBr |
hydrogen bromide |
3.376 |
3.616 |
-0.239 |
CH3Br |
methyl bromide |
5.383 |
5.610 |
-0.227 |
CH2Cl2 |
Methylene chloride |
6.434 |
6.659 |
-0.225 |
PBr3 |
Phosphorus tribromide |
14.162 |
14.380 |
-0.218 |
H2Se |
Hydrogen selenide |
4.583 |
4.770 |
-0.187 |
C2H3Cl |
Ethene, chloro- |
6.226 |
6.410 |
-0.184 |
CH2Br2 |
dibromomethane |
8.507 |
8.680 |
-0.173 |
NO2 |
Nitrogen dioxide |
2.739 |
2.910 |
-0.172 |
CHBr3 |
bromoform |
11.675 |
11.840 |
-0.165 |
Br2 |
Bromine diatomic |
6.271 |
6.431 |
-0.160 |
C2H4S |
Thiirane |
6.754 |
6.910 |
-0.156 |
CH2CHCHCH2 |
1,3-Butadiene |
8.755 |
8.881 |
-0.126 |
CH3CH2Cl |
Ethyl chloride |
6.465 |
6.590 |
-0.124 |
AsCl3 |
Arsenous trichloride |
11.251 |
11.370 |
-0.120 |
N2O |
Nitrous oxide |
2.885 |
2.998 |
-0.113 |
OCS |
Carbonyl sulfide |
5.005 |
5.090 |
-0.086 |
O2 |
Oxygen diatomic |
1.480 |
1.562 |
-0.082 |
CCl2O |
Phosgene |
6.735 |
6.790 |
-0.055 |
F2 |
Fluorine diatomic |
1.113 |
1.160 |
-0.047 |
AsH3 |
Arsine |
5.421 |
5.468 |
-0.047 |
CH2CO |
Ketene |
4.357 |
4.400 |
-0.043 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.460 |
6.499 |
-0.040 |
Cl2CS |
Thiophosgene |
9.538 |
9.573 |
-0.035 |
HCN |
Hydrogen cyanide |
2.564 |
2.593 |
-0.029 |
HCl |
Hydrogen chloride |
2.490 |
2.515 |
-0.025 |
H2O |
Water |
1.480 |
1.501 |
-0.021 |
CHFCl2 |
fluorodichloromethane |
6.598 |
6.611 |
-0.013 |
H2CO |
Formaldehyde |
2.764 |
2.770 |
-0.005 |
NF3 |
Nitrogen trifluoride |
2.805 |
2.810 |
-0.004 |
CH3Cl |
Methyl chloride |
4.414 |
4.416 |
-0.002 |
HF |
Hydrogen fluoride |
0.801 |
0.800 |
0.001 |
CH2F2 |
Methane, difluoro- |
2.763 |
2.761 |
0.002 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
6.509 |
6.499 |
0.010 |
H2+ |
Hydrogen cation |
0.483 |
0.469 |
0.013 |
C2H2 |
Acetylene |
3.502 |
3.487 |
0.016 |
C2H4O |
Ethylene oxide |
4.457 |
4.431 |
0.026 |
H2S |
Hydrogen sulfide |
3.660 |
3.631 |
0.029 |
CO |
Carbon monoxide |
1.983 |
1.953 |
0.030 |
C3H6 |
Cyclopropane |
5.672 |
5.640 |
0.032 |
CO2 |
Carbon dioxide |
2.550 |
2.507 |
0.043 |
C2H4 |
Ethylene |
4.249 |
4.188 |
0.062 |
BF3 |
Borane, trifluoro- |
2.488 |
2.420 |
0.068 |
SO2 |
Sulfur dioxide |
3.952 |
3.882 |
0.070 |
CHF3 |
Methane, trifluoro- |
2.871 |
2.801 |
0.070 |
C2N2 |
Cyanogen |
5.088 |
5.015 |
0.074 |
CF3Br |
Bromotrifluoromethane |
5.725 |
5.650 |
0.075 |
N2 |
Nitrogen diatomic |
1.790 |
1.710 |
0.080 |
CF3Cl |
Methane, chlorotrifluoro- |
4.737 |
4.650 |
0.087 |
CH3SCH3 |
Dimethyl sulfide |
7.638 |
7.550 |
0.088 |
CF4 |
Carbon tetrafluoride |
2.915 |
2.824 |
0.090 |
H2 |
Hydrogen diatomic |
0.884 |
0.787 |
0.096 |
C6H12 |
Cyclohexane |
11.097 |
11.000 |
0.097 |
CH3CH2CH2CN |
Butanenitrile |
8.509 |
8.400 |
0.109 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
8.146 |
8.030 |
0.116 |
CH2CHCHO |
Acrolein |
6.498 |
6.379 |
0.119 |
NH3 |
Ammonia |
2.228 |
2.103 |
0.125 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
8.531 |
8.401 |
0.130 |
CH3F |
Methyl fluoride |
2.670 |
2.540 |
0.131 |
CH3CCH |
propyne |
5.695 |
5.550 |
0.145 |
CH3NO2 |
Methane, nitro- |
4.946 |
4.800 |
0.147 |
CH3OH |
Methyl alcohol |
3.358 |
3.210 |
0.149 |
HCOOH |
Formic acid |
3.494 |
3.319 |
0.174 |
C4H4O |
Furan |
7.405 |
7.230 |
0.175 |
C5H10 |
Cyclopentane |
9.347 |
9.170 |
0.177 |
N2H4 |
Hydrazine |
3.647 |
3.460 |
0.187 |
C3H4N2 |
1H-Pyrazole |
7.433 |
7.230 |
0.203 |
CH3COOH |
Acetic acid |
5.353 |
5.149 |
0.204 |
P |
Phosphorus atom |
3.835 |
3.630 |
0.205 |
C5H5N |
Pyridine |
9.701 |
9.493 |
0.208 |
CH3CH2OH |
Ethanol |
5.322 |
5.112 |
0.210 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
10.476 |
10.260 |
0.216 |
CH4 |
Methane |
2.667 |
2.448 |
0.219 |
C6H12 |
Cyclohexane |
11.224 |
11.000 |
0.224 |
C2H6O2S |
Dimethyl sulfone |
8.628 |
8.401 |
0.228 |
C2H5Br |
Ethyl bromide |
7.517 |
7.280 |
0.237 |
SO3 |
Sulfur trioxide |
4.546 |
4.297 |
0.248 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
8.399 |
8.150 |
0.248 |
CH3CH2SH |
ethanethiol |
7.628 |
7.380 |
0.249 |
CH3OCH3 |
Dimethyl ether |
5.409 |
5.160 |
0.249 |
CF3CHF2 |
pentafluoroethane |
4.877 |
4.623 |
0.253 |
C5H8O |
Cyclopentanone |
9.506 |
9.250 |
0.256 |
B2H6 |
Diborane |
5.374 |
5.115 |
0.259 |
CH3CH2COOH |
Propanoic Acid |
7.220 |
6.960 |
0.260 |
CF2Cl2 |
difluorodichloromethane |
6.637 |
6.370 |
0.267 |
C2H5CN |
ethyl cyanide |
6.508 |
6.240 |
0.268 |
CHF2Cl |
difluorochloromethane |
4.712 |
4.440 |
0.272 |
CH3CH2NH2 |
Ethylamine |
6.143 |
5.870 |
0.274 |
BBr3 |
Boron tribromide |
11.628 |
11.351 |
0.277 |
GeF4 |
Germanium tetrafluoride |
4.331 |
4.050 |
0.281 |
HCOOH |
Formic acid |
3.603 |
3.319 |
0.284 |
SeF6 |
Selenium hexafluoride |
5.606 |
5.320 |
0.286 |
C2H6O2 |
1,2-Ethanediol |
5.996 |
5.710 |
0.286 |
CH2ClCH2OH |
2-Chloroethanol |
7.167 |
6.880 |
0.287 |
F2SO |
Thionyl Fluoride |
4.216 |
3.927 |
0.289 |
CHCCH2CH3 |
1-Butyne |
7.701 |
7.410 |
0.291 |
C2H6 |
Ethane |
4.517 |
4.226 |
0.291 |
CH3OCHO |
methyl formate |
5.344 |
5.050 |
0.294 |
CH3CH2SH |
ethanethiol |
7.683 |
7.380 |
0.304 |
CH2CHCHO |
Acrolein |
6.685 |
6.379 |
0.306 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
10.428 |
10.120 |
0.308 |
CH3CH(NH2)CH3 |
2-Propanamine |
8.078 |
7.769 |
0.309 |
CHONH2 |
formamide |
4.389 |
4.080 |
0.309 |
CHONH2 |
formamide |
4.389 |
4.080 |
0.309 |
CFCl3 |
Trichloromonofluoromethane |
8.559 |
8.249 |
0.310 |
CH3CN |
Acetonitrile |
4.590 |
4.280 |
0.310 |
CH3CH2CHO |
Propanal |
6.660 |
6.350 |
0.310 |
C2F6 |
hexafluoroethane |
4.978 |
4.668 |
0.310 |
C2H6 |
Ethane |
4.537 |
4.226 |
0.311 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
8.474 |
8.161 |
0.313 |
NH2CH2CH2CH3 |
1-Propanamine |
8.021 |
7.700 |
0.322 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.328 |
8.000 |
0.327 |
CH2CHCH3 |
Propene |
6.322 |
5.990 |
0.332 |
CH3COCH2CH3 |
2-Butanone |
8.530 |
8.190 |
0.340 |
CH3NH2 |
methyl amine |
4.097 |
3.754 |
0.343 |
C6H10O |
cyclohexanone |
11.407 |
11.061 |
0.346 |
CHCl3 |
Chloroform |
8.492 |
8.129 |
0.363 |
C4H5N |
Pyrrole |
8.304 |
7.940 |
0.365 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
8.424 |
8.049 |
0.375 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
8.208 |
7.830 |
0.378 |
SiH4 |
Silane |
5.168 |
4.777 |
0.390 |
SF6 |
Sulfur Hexafluoride |
4.897 |
4.490 |
0.407 |
CH3CH2CH2CH3 |
Butane |
8.427 |
8.020 |
0.407 |
CH3COCH3 |
Acetone |
6.679 |
6.270 |
0.409 |
CH3SH |
Methanethiol |
5.602 |
5.186 |
0.416 |
C3H4N2 |
1H-Imidazole |
7.507 |
7.090 |
0.417 |
C2H8N2 |
Ethylenediamine |
7.618 |
7.200 |
0.418 |
CHOCH2CH2CH3 |
Butanal |
8.603 |
8.180 |
0.423 |
CH3CH(CH3)CH3 |
Isobutane |
8.433 |
8.009 |
0.424 |
C2H5F |
fluoroethane |
4.596 |
4.164 |
0.432 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
8.314 |
7.880 |
0.433 |
HCOOC2H5 |
Ethyl formate |
7.325 |
6.880 |
0.444 |
C5H10O |
3-Pentanone |
10.376 |
9.930 |
0.446 |
C4H10O |
Methyl propyl ether |
9.316 |
8.860 |
0.456 |
C3H7NO |
dimethylformamide |
8.271 |
7.809 |
0.462 |
CH3COOCH3 |
methyl acetate |
7.274 |
6.811 |
0.463 |
CCl4 |
Carbon tetrachloride |
10.468 |
10.002 |
0.466 |
C3F8 |
perfluoropropane |
6.994 |
6.525 |
0.469 |
C6H5CHO |
benzaldehyde |
13.282 |
12.800 |
0.482 |
CH2CHCH2CH3 |
1-Butene |
8.319 |
7.830 |
0.489 |
PH3 |
Phosphine |
4.736 |
4.237 |
0.500 |
C5H12 |
Pentane |
10.387 |
9.879 |
0.507 |
C6H5OH |
phenol |
11.421 |
10.909 |
0.511 |
C3H7OH |
1-Propanol |
7.195 |
6.670 |
0.525 |
C6H5OCH3 |
Anisole |
13.624 |
13.100 |
0.525 |
CH3SOCH3 |
Dimethyl sulfoxide |
8.500 |
7.969 |
0.530 |
C6H6 |
Benzene |
10.498 |
9.959 |
0.538 |
CH3CONH2 |
Acetamide |
6.216 |
5.670 |
0.546 |
C3H7OH |
1-Propanol |
7.222 |
6.670 |
0.552 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
8.553 |
8.000 |
0.553 |
C3H8 |
Propane |
6.481 |
5.921 |
0.560 |
CH3CHO |
Acetaldehyde |
4.838 |
4.278 |
0.560 |
C5H10O |
2-Pentanone |
10.492 |
9.930 |
0.562 |
CH2CCH2 |
allene |
6.255 |
5.690 |
0.565 |
PF5 |
Phosphorus pentafluoride |
4.223 |
3.650 |
0.573 |
C3H7ONO |
Propyl nitrite |
9.092 |
8.500 |
0.593 |
CHClCCl2 |
Trichloroethylene |
10.345 |
9.751 |
0.595 |
C4H10O |
1-Butanol |
9.174 |
8.570 |
0.605 |
C6H4O2 |
parabenzoquinone |
11.837 |
11.229 |
0.607 |
CH3CHOHCH3 |
Isopropyl alcohol |
7.280 |
6.670 |
0.610 |
Si2H6 |
disilane |
10.041 |
9.410 |
0.631 |
C4H8O2 |
Ethyl acetate |
9.258 |
8.620 |
0.638 |
C4H8O2 |
1,4-Dioxane |
9.081 |
8.430 |
0.651 |
C3H6O3 |
1,3,5-Trioxane |
7.674 |
7.020 |
0.654 |
C4H10O |
Ethoxy ethane |
9.398 |
8.730 |
0.668 |
C6H12 |
hex-1-ene |
12.321 |
11.650 |
0.671 |
CH2CHCH2CH2CH3 |
1-pentene |
10.321 |
9.650 |
0.671 |
C3H8O3 |
1,2,3-Propanetriol |
8.534 |
7.860 |
0.674 |
C4H4S |
Thiophene |
9.690 |
9.010 |
0.681 |
CH3NHCH3 |
Dimethylamine |
6.168 |
5.447 |
0.721 |
C6H14 |
Hexane |
12.368 |
11.630 |
0.738 |
GeH4 |
Germane |
5.570 |
4.770 |
0.800 |
C10H16 |
adamantane |
16.742 |
15.930 |
0.812 |
C3H2N2 |
Malononitrile |
6.605 |
5.790 |
0.815 |
C3F6 |
hexafluoropropene |
6.661 |
5.838 |
0.822 |
C4H2 |
Diacetylene |
7.635 |
6.811 |
0.824 |
C6H5Cl |
chlorobenzene |
12.737 |
11.861 |
0.876 |
C10H8 |
naphthalene |
18.280 |
17.400 |
0.880 |
C6H5NH2 |
aniline |
12.508 |
11.581 |
0.928 |
C6H5CHCH2 |
Styrene |
15.349 |
14.409 |
0.940 |
C7H16 |
heptane |
14.359 |
13.371 |
0.988 |
C3H5Cl |
1-Propene, 3-chloro- |
8.391 |
7.400 |
0.991 |
C5H8 |
Spiropentane |
9.096 |
8.049 |
1.047 |
C6H5NO2 |
Nitrobenzene |
13.365 |
12.259 |
1.106 |
C8H18 |
Octane |
16.360 |
15.239 |
1.120 |
C2H5SC2H5 |
Diethyl sulfide |
11.765 |
10.549 |
1.216 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
19.119 |
17.886 |
1.233 |
N(CH3)3 |
Trimethylamine |
8.316 |
7.076 |
1.240 |
C6H5CN |
phenyl cyanide |
13.262 |
11.981 |
1.282 |
C10H22 |
Decane |
20.389 |
19.100 |
1.289 |
C6H4Cl2 |
1,3-dichlorobenzene |
15.082 |
13.729 |
1.353 |
C6F6 |
hexafluorobenzene |
11.001 |
9.580 |
1.421 |
C5H12 |
Butane, 2-methyl- |
10.300 |
8.770 |
1.531 |
C10H8 |
Azulene |
19.797 |
15.520 |
4.277 |