species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.318 |
|
|
N2 |
Nitrogen diatomic |
-3.787 |
1.710 |
-5.497 |
ClF3 |
Chlorine trifluoride |
2.947 |
7.483 |
-4.536 |
SiH3Cl |
chlorosilane |
4.657 |
9.113 |
-4.456 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.198 |
12.499 |
-4.302 |
ClF3 |
Chlorine trifluoride |
3.184 |
7.483 |
-4.299 |
C16H10 |
Pyrene |
25.784 |
29.720 |
-3.936 |
PBr3 |
Phosphorus tribromide |
10.454 |
14.380 |
-3.926 |
C6H5Br |
bromobenzene |
10.996 |
14.700 |
-3.704 |
CHBr3 |
bromoform |
8.178 |
11.840 |
-3.662 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.439 |
10.000 |
-3.561 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.497 |
10.000 |
-3.503 |
C14H10 |
Anthracene |
23.310 |
26.700 |
-3.390 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.565 |
17.886 |
-3.321 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.178 |
11.301 |
-3.123 |
PCl3 |
Phosphorus trichloride |
7.525 |
10.634 |
-3.109 |
TiCl4 |
Titanium tetrachloride |
11.963 |
15.001 |
-3.038 |
CH2Br2 |
dibromomethane |
5.856 |
8.680 |
-2.824 |
SiCl4 |
Silane, tetrachloro- |
8.495 |
11.269 |
-2.775 |
CCl4 |
Carbon tetrachloride |
7.239 |
10.002 |
-2.764 |
AsCl3 |
Arsenous trichloride |
8.616 |
11.370 |
-2.755 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.510 |
10.260 |
-2.750 |
GeCl4 |
Germanium Tetrachloride |
9.742 |
12.490 |
-2.748 |
CCl3CHO |
trichloroacetaldehyde |
7.759 |
10.500 |
-2.741 |
Cl2CS |
Thiophosgene |
6.879 |
9.573 |
-2.694 |
C5H12O |
1-Pentanol |
8.971 |
11.581 |
-2.610 |
BBr3 |
Boron tribromide |
8.792 |
11.351 |
-2.559 |
C14H10 |
Phenanthrene |
22.248 |
24.779 |
-2.531 |
BCl3 |
Borane, trichloro- |
6.194 |
8.700 |
-2.506 |
CFCl3 |
Trichloromonofluoromethane |
5.797 |
8.249 |
-2.452 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.669 |
10.120 |
-2.451 |
CHClCCl2 |
Trichloroethylene |
7.345 |
9.751 |
-2.406 |
C2H3Br |
vinyl bromide |
5.184 |
7.590 |
-2.406 |
CHCl3 |
Chloroform |
5.744 |
8.129 |
-2.385 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.241 |
15.610 |
-2.368 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.033 |
8.401 |
-2.368 |
CH2Cl2 |
Methylene chloride |
4.301 |
6.659 |
-2.359 |
HI |
Hydrogen iodide |
3.110 |
5.453 |
-2.344 |
HCCCl |
Chloroacetylene |
3.776 |
6.070 |
-2.294 |
CH2CHCHCH2 |
1,3-Butadiene |
6.593 |
8.881 |
-2.288 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.754 |
8.030 |
-2.276 |
Br2 |
Bromine diatomic |
4.159 |
6.431 |
-2.273 |
CH3I |
methyl iodide |
5.064 |
7.325 |
-2.261 |
CHFCl2 |
fluorodichloromethane |
4.376 |
6.611 |
-2.235 |
CH3CHBrCH3 |
i-propyl bromide |
7.369 |
9.600 |
-2.231 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.944 |
8.150 |
-2.206 |
CS2 |
Carbon disulfide |
6.547 |
8.749 |
-2.201 |
C10H8 |
naphthalene |
15.226 |
17.400 |
-2.174 |
C5H11Cl |
Pentane, 1-chloro- |
9.872 |
12.000 |
-2.128 |
C10H22 |
Decane |
16.979 |
19.100 |
-2.120 |
C6H5CHCH2 |
Styrene |
12.291 |
14.409 |
-2.119 |
C9H20 |
Nonane |
15.280 |
17.370 |
-2.090 |
C6H5OCH3 |
Anisole |
11.035 |
13.100 |
-2.065 |
C6H5CHO |
benzaldehyde |
10.741 |
12.800 |
-2.059 |
CCl2O |
Phosgene |
4.735 |
6.790 |
-2.054 |
Cl2 |
Chlorine diatomic |
2.559 |
4.610 |
-2.051 |
NO2 |
Nitrogen dioxide |
0.875 |
2.910 |
-2.035 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.840 |
7.830 |
-1.990 |
CF2Cl2 |
difluorodichloromethane |
4.382 |
6.370 |
-1.988 |
C2H3Cl |
Ethene, chloro- |
4.427 |
6.410 |
-1.983 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.182 |
8.161 |
-1.978 |
BrCN |
Cyanogen bromide |
3.880 |
5.824 |
-1.943 |
C6H15N |
triethylamine |
11.441 |
13.380 |
-1.939 |
CH3Br |
methyl bromide |
3.715 |
5.610 |
-1.895 |
C6H4O2 |
parabenzoquinone |
9.338 |
11.229 |
-1.891 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.848 |
13.729 |
-1.881 |
BeH2 |
beryllium dihydride |
2.459 |
4.340 |
-1.881 |
C24H12 |
Coronene |
40.631 |
42.499 |
-1.869 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.159 |
8.000 |
-1.842 |
CF3Br |
Bromotrifluoromethane |
3.809 |
5.650 |
-1.841 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.700 |
6.499 |
-1.799 |
CH3CH2Cl |
Ethyl chloride |
4.794 |
6.590 |
-1.796 |
CH3SCH3 |
Dimethyl sulfide |
5.768 |
7.550 |
-1.782 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.723 |
6.499 |
-1.776 |
CH3CH2CH2Br |
n-propyl bromide |
7.303 |
9.070 |
-1.767 |
C2H4S |
Thiirane |
5.180 |
6.910 |
-1.730 |
HBr |
hydrogen bromide |
1.893 |
3.616 |
-1.723 |
C6H12 |
hex-1-ene |
9.929 |
11.650 |
-1.721 |
C2H6O2S |
Dimethyl sulfone |
6.681 |
8.401 |
-1.720 |
C2H5Br |
Ethyl bromide |
5.564 |
7.280 |
-1.716 |
C6H5Cl |
chlorobenzene |
10.148 |
11.861 |
-1.713 |
C6H5OH |
phenol |
9.197 |
10.909 |
-1.712 |
C3H8O2 |
Methane, dimethoxy- |
6.017 |
7.700 |
-1.683 |
O3 |
Ozone |
1.399 |
3.079 |
-1.680 |
C3F8 |
perfluoropropane |
4.854 |
6.525 |
-1.670 |
C6H5F |
Fluorobenzene |
8.531 |
10.200 |
-1.669 |
C5H12 |
Propane, 2,2-dimethyl- |
8.574 |
10.240 |
-1.666 |
CH2ClCH2OH |
2-Chloroethanol |
5.217 |
6.880 |
-1.663 |
C6H10 |
1-Hexyne |
9.238 |
10.900 |
-1.662 |
C8H18 |
Octane |
13.586 |
15.239 |
-1.653 |
Si2H6 |
disilane |
7.770 |
9.410 |
-1.640 |
H2Se |
Hydrogen selenide |
3.143 |
4.770 |
-1.627 |
CH3CH2SH |
ethanethiol |
5.755 |
7.380 |
-1.625 |
C5H5N |
Pyridine |
7.873 |
9.493 |
-1.620 |
PF3 |
Phosphorus trifluoride |
2.801 |
4.414 |
-1.613 |
C6H5NH2 |
aniline |
9.970 |
11.581 |
-1.611 |
CF3Cl |
Methane, chlorotrifluoro- |
3.047 |
4.650 |
-1.603 |
C5H10 |
2-Pentene, (E)- |
8.245 |
9.839 |
-1.595 |
CH3CH2CH2CN |
Butanenitrile |
6.814 |
8.400 |
-1.586 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.304 |
9.879 |
-1.576 |
CHCCH2CH3 |
1-Butyne |
5.848 |
7.410 |
-1.562 |
C6H12 |
Cyclohexane |
9.439 |
11.000 |
-1.561 |
C2H8N2 |
Ethylenediamine |
5.641 |
7.200 |
-1.559 |
C5H12O |
Propane, 1-ethoxy- |
9.129 |
10.680 |
-1.550 |
CH3CH2SH |
ethanethiol |
5.843 |
7.380 |
-1.537 |
C4H4N2O2 |
Uracil |
8.555 |
10.090 |
-1.535 |
C4H5N |
Pyrrole |
6.410 |
7.940 |
-1.530 |
C6H10O |
cyclohexanone |
9.535 |
11.061 |
-1.525 |
C5H10O |
3-Pentanone |
8.413 |
9.930 |
-1.517 |
CHOCHCHCH3 |
2-Butenal |
6.987 |
8.500 |
-1.513 |
C3H7OC3H7 |
di-n-propyl ether |
10.712 |
12.219 |
-1.507 |
C3H8O2 |
Methane, dimethoxy- |
6.204 |
7.700 |
-1.496 |
C4H4O |
Furan |
5.737 |
7.230 |
-1.493 |
CH2CHCH2CH2CH3 |
1-pentene |
8.162 |
9.650 |
-1.488 |
CH3CCCH3 |
2-Butyne |
5.994 |
7.480 |
-1.486 |
Cl |
Chlorine atom |
0.702 |
2.180 |
-1.478 |
CH2FCl |
fluorochloromethane |
3.032 |
4.509 |
-1.477 |
C7H16 |
heptane |
11.898 |
13.371 |
-1.473 |
C4H10O |
Methyl propyl ether |
7.389 |
8.860 |
-1.471 |
C6H5CH3 |
toluene |
10.391 |
11.861 |
-1.470 |
C6H12 |
Cyclohexane |
9.537 |
11.000 |
-1.463 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.309 |
7.769 |
-1.461 |
C6H5NO2 |
Nitrobenzene |
10.800 |
12.259 |
-1.459 |
CH2CHCHO |
Acrolein |
4.928 |
6.379 |
-1.452 |
C5H10O |
2-Pentanone |
8.479 |
9.930 |
-1.451 |
C3H4N2 |
1H-Pyrazole |
5.784 |
7.230 |
-1.446 |
H2S |
Hydrogen sulfide |
2.189 |
3.631 |
-1.442 |
CH3CCH |
propyne |
4.114 |
5.550 |
-1.436 |
NH2CH2CH2CH3 |
1-Propanamine |
6.265 |
7.700 |
-1.435 |
CH3Cl |
Methyl chloride |
2.987 |
4.416 |
-1.429 |
C3H7OC3H7 |
di-n-propyl ether |
10.798 |
12.219 |
-1.421 |
C3H8O3 |
1,2,3-Propanetriol |
6.439 |
7.860 |
-1.421 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.549 |
7.969 |
-1.421 |
C6H6 |
Benzene |
8.539 |
9.959 |
-1.420 |
C6H14 |
Hexane |
10.218 |
11.630 |
-1.412 |
C4H2 |
Diacetylene |
5.402 |
6.811 |
-1.408 |
C4H6O2 |
2,3-Butanedione |
6.795 |
8.201 |
-1.406 |
CH2CHCH2CH2CH3 |
1-pentene |
8.245 |
9.650 |
-1.405 |
N2O4 |
Dinitrogen tetroxide |
5.094 |
6.495 |
-1.401 |
C3H5Cl |
1-Propene, 3-chloro- |
6.001 |
7.400 |
-1.399 |
C4H2 |
Diacetylene |
5.412 |
6.811 |
-1.398 |
C5H11N |
Piperidine |
8.932 |
10.320 |
-1.388 |
CHF2Cl |
difluorochloromethane |
3.060 |
4.440 |
-1.380 |
CH3COCH2CH3 |
2-Butanone |
6.825 |
8.190 |
-1.365 |
CH3COCH2CH3 |
2-Butanone |
6.825 |
8.190 |
-1.365 |
C5H8O |
Cyclopentanone |
7.886 |
9.250 |
-1.363 |
C4H4S |
Thiophene |
7.659 |
9.010 |
-1.350 |
C12H10 |
biphenyl |
18.300 |
19.640 |
-1.340 |
C3H4N2 |
1H-Imidazole |
5.752 |
7.090 |
-1.338 |
C5H12 |
Pentane |
8.548 |
9.879 |
-1.332 |
CH3CH2COOH |
Propanoic Acid |
5.629 |
6.960 |
-1.331 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.550 |
7.880 |
-1.330 |
CH2CHCHO |
Acrolein |
5.055 |
6.379 |
-1.324 |
C3H7NO |
dimethylformamide |
6.489 |
7.809 |
-1.320 |
C5H11N |
Piperidine |
8.999 |
10.320 |
-1.320 |
SF6 |
Sulfur Hexafluoride |
3.171 |
4.490 |
-1.319 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.681 |
8.000 |
-1.319 |
C4H5N |
(E)-2-Butenenitrile |
6.881 |
8.201 |
-1.319 |
CHOCH2CH2CH3 |
Butanal |
6.861 |
8.180 |
-1.319 |
C2F6 |
hexafluoroethane |
3.352 |
4.668 |
-1.316 |
OCS |
Carbonyl sulfide |
3.781 |
5.090 |
-1.309 |
C3H7ONO |
Propyl nitrite |
7.195 |
8.500 |
-1.305 |
CF3CHF2 |
pentafluoroethane |
3.338 |
4.623 |
-1.286 |
C2H6O2 |
1,2-Ethanediol |
4.427 |
5.710 |
-1.283 |
C5H10 |
Cyclopentane |
7.895 |
9.170 |
-1.275 |
CH2CHCH2CH3 |
1-Butene |
6.558 |
7.830 |
-1.272 |
HCl |
Hydrogen chloride |
1.244 |
2.515 |
-1.270 |
As4 |
Arsenic tetramer |
16.031 |
17.293 |
-1.262 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.790 |
8.049 |
-1.260 |
C4H10O |
1-Butanol |
7.311 |
8.570 |
-1.259 |
C4H10O |
1-Butanol |
7.311 |
8.570 |
-1.258 |
C4H10O |
2-Butanol, (.+/-.)- |
7.312 |
8.570 |
-1.258 |
GeF4 |
Germanium tetrafluoride |
2.793 |
4.050 |
-1.257 |
C4H10O |
Ethoxy ethane |
7.473 |
8.730 |
-1.257 |
C10H16 |
adamantane |
14.681 |
15.930 |
-1.249 |
C4H8O2 |
Ethyl acetate |
7.377 |
8.620 |
-1.242 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.645 |
7.880 |
-1.236 |
C3H7ONO |
Propyl nitrite |
7.266 |
8.500 |
-1.234 |
C4H8O2 |
1,4-Dioxane |
7.198 |
8.430 |
-1.232 |
CH3CH2NH2 |
Ethylamine |
4.640 |
5.870 |
-1.230 |
C2H5SC2H5 |
Diethyl sulfide |
9.335 |
10.549 |
-1.214 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.344 |
4.549 |
-1.205 |
CH3SH |
Methanethiol |
3.982 |
5.186 |
-1.205 |
AsH3 |
Arsine |
4.280 |
5.468 |
-1.188 |
CH3CH2CH2CH3 |
Butane |
6.841 |
8.020 |
-1.179 |
C2N2 |
Cyanogen |
3.839 |
5.015 |
-1.176 |
SiH4 |
Silane |
3.605 |
4.777 |
-1.172 |
N2H4 |
Hydrazine |
2.295 |
3.460 |
-1.165 |
C2H2 |
Acetylene |
2.322 |
3.487 |
-1.164 |
C3H6O3 |
1,3,5-Trioxane |
5.856 |
7.020 |
-1.163 |
CH3COOCH3 |
methyl acetate |
5.655 |
6.811 |
-1.156 |
CH2CHCH3 |
Propene |
4.845 |
5.990 |
-1.145 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.447 |
9.591 |
-1.144 |
HCOOC2H5 |
Ethyl formate |
5.742 |
6.880 |
-1.138 |
CH3CH2CHO |
Propanal |
5.221 |
6.350 |
-1.129 |
CH3OCH3 |
Dimethyl ether |
4.032 |
5.160 |
-1.128 |
CH3CH2CH2CH3 |
Butane |
6.894 |
8.020 |
-1.126 |
CH2CO |
Ketene |
3.285 |
4.400 |
-1.115 |
CH3COOH |
Acetic acid |
4.041 |
5.149 |
-1.108 |
C2H5CN |
ethyl cyanide |
5.133 |
6.240 |
-1.107 |
CH3CH(CH3)CH3 |
Isobutane |
6.909 |
8.009 |
-1.101 |
C2H4 |
Ethylene |
3.102 |
4.188 |
-1.085 |
C3F6 |
hexafluoropropene |
4.754 |
5.838 |
-1.084 |
CH3CH2OH |
Ethanol |
4.034 |
5.112 |
-1.079 |
SiF4 |
Silicon tetrafluoride |
2.262 |
3.319 |
-1.058 |
NF3 |
Nitrogen trifluoride |
1.753 |
2.810 |
-1.056 |
CH3CONH2 |
Acetamide |
4.646 |
5.670 |
-1.023 |
CH3OCHO |
methyl formate |
4.028 |
5.050 |
-1.023 |
CH3COCH3 |
Acetone |
5.251 |
6.270 |
-1.018 |
CH3NO2 |
Methane, nitro- |
3.784 |
4.800 |
-1.016 |
C3H7OH |
1-Propanol |
5.654 |
6.670 |
-1.015 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.385 |
4.400 |
-1.014 |
C3H7OH |
1-Propanol |
5.661 |
6.670 |
-1.009 |
CH2CCH2 |
allene |
4.682 |
5.690 |
-1.008 |
CHONH2 |
formamide |
3.077 |
4.080 |
-1.002 |
PF5 |
Phosphorus pentafluoride |
2.651 |
3.650 |
-0.999 |
CHONH2 |
formamide |
3.088 |
4.080 |
-0.992 |
C3H6 |
Cyclopropane |
4.648 |
5.640 |
-0.992 |
C2H4O |
Ethylene oxide |
3.469 |
4.431 |
-0.962 |
CF4 |
Carbon tetrafluoride |
1.863 |
2.824 |
-0.961 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.715 |
6.670 |
-0.955 |
SO2 |
Sulfur dioxide |
2.933 |
3.882 |
-0.950 |
F2SO |
Thionyl Fluoride |
2.978 |
3.927 |
-0.949 |
CHF3 |
Methane, trifluoro- |
1.858 |
2.801 |
-0.943 |
P4 |
Phosphorus tetramer |
12.653 |
13.589 |
-0.935 |
CH2F2 |
Methane, difluoro- |
1.847 |
2.761 |
-0.914 |
CH3COCH3 |
Acetone |
5.357 |
6.270 |
-0.913 |
PH3 |
Phosphine |
3.332 |
4.237 |
-0.905 |
CH3OH |
Methyl alcohol |
2.351 |
3.210 |
-0.859 |
HCOOH |
Formic acid |
2.468 |
3.319 |
-0.851 |
C6F6 |
hexafluorobenzene |
8.734 |
9.580 |
-0.846 |
CH3NH2 |
methyl amine |
2.910 |
3.754 |
-0.844 |
CH3NHCH3 |
Dimethylamine |
4.606 |
5.447 |
-0.842 |
SO3 |
Sulfur trioxide |
3.466 |
4.297 |
-0.831 |
HCOOH |
Formic acid |
2.502 |
3.319 |
-0.817 |
NH3 |
Ammonia |
1.287 |
2.103 |
-0.816 |
H2CO |
Formaldehyde |
1.954 |
2.770 |
-0.816 |
O2 |
Oxygen diatomic |
0.754 |
1.562 |
-0.808 |
O2 |
Oxygen diatomic |
0.754 |
1.562 |
-0.808 |
O2 |
Oxygen diatomic |
0.755 |
1.562 |
-0.807 |
CH3CN |
Acetonitrile |
3.484 |
4.280 |
-0.795 |
NO |
Nitric oxide |
0.911 |
1.698 |
-0.787 |
N2O |
Nitrous oxide |
2.215 |
2.998 |
-0.783 |
HCN |
Hydrogen cyanide |
1.822 |
2.593 |
-0.772 |
BF3 |
Borane, trifluoro- |
1.673 |
2.420 |
-0.747 |
H2O |
Water |
0.765 |
1.501 |
-0.736 |
N(CH3)3 |
Trimethylamine |
6.341 |
7.076 |
-0.735 |
C3H2N2 |
Malononitrile |
5.078 |
5.790 |
-0.711 |
C2H6 |
Ethane |
3.518 |
4.226 |
-0.708 |
C3H8 |
Propane |
5.243 |
5.921 |
-0.678 |
CH3F |
Methyl fluoride |
1.869 |
2.540 |
-0.671 |
C2H5F |
fluoroethane |
3.515 |
4.164 |
-0.649 |
C2H6 |
Ethane |
3.584 |
4.226 |
-0.642 |
CH3CHO |
Acetaldehyde |
3.660 |
4.278 |
-0.618 |
B2H6 |
Diborane |
4.511 |
5.115 |
-0.604 |
CO |
Carbon monoxide |
1.370 |
1.953 |
-0.583 |
F2 |
Fluorine diatomic |
0.593 |
1.160 |
-0.567 |
FCN |
Cyanogen fluoride |
1.986 |
2.550 |
-0.564 |
CO2 |
Carbon dioxide |
1.963 |
2.507 |
-0.545 |
CH4 |
Methane |
1.920 |
2.448 |
-0.528 |
N2 |
Nitrogen diatomic |
1.257 |
1.710 |
-0.453 |
HF |
Hydrogen fluoride |
0.353 |
0.800 |
-0.447 |
CO |
Carbon monoxide |
1.524 |
1.953 |
-0.429 |
GeH4 |
Germane |
4.385 |
4.770 |
-0.385 |
C5H8 |
Spiropentane |
7.672 |
8.049 |
-0.377 |
C5H12 |
Butane, 2-methyl- |
8.508 |
8.770 |
-0.261 |
B3N3H6 |
borazine |
8.075 |
8.000 |
0.074 |
MgO |
magnesium oxide |
2.159 |
1.750 |
0.409 |
C10H8 |
Azulene |
16.978 |
15.520 |
1.458 |
CaO |
Calcium monoxide |
15.235 |
2.841 |
12.395 |