species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.922 |
|
|
C60 |
Buckminsterfullerene |
51.139 |
79.000 |
-27.861 |
C24H12 |
Coronene |
28.092 |
42.499 |
-14.407 |
C16H10 |
Pyrene |
17.377 |
29.720 |
-12.343 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.209 |
17.886 |
-11.677 |
C14H10 |
Anthracene |
15.446 |
26.700 |
-11.254 |
C10H22 |
Decane |
8.286 |
19.100 |
-10.813 |
C9H20 |
Nonane |
7.438 |
17.370 |
-9.933 |
TiCl4 |
Titanium tetrachloride |
5.113 |
15.001 |
-9.888 |
As4 |
Arsenic tetramer |
7.696 |
17.293 |
-9.597 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.439 |
15.610 |
-9.171 |
PBr3 |
Phosphorus tribromide |
5.235 |
14.380 |
-9.145 |
C8H18 |
Octane |
6.589 |
15.239 |
-8.650 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
3.852 |
12.499 |
-8.648 |
C6H5Br |
bromobenzene |
6.203 |
14.700 |
-8.497 |
C10H16 |
adamantane |
7.679 |
15.930 |
-8.251 |
C12H10 |
biphenyl |
11.458 |
19.640 |
-8.182 |
P4 |
Phosphorus tetramer |
5.492 |
13.589 |
-8.097 |
GeCl4 |
Germanium Tetrachloride |
4.498 |
12.490 |
-7.993 |
C10H8 |
naphthalene |
9.525 |
17.400 |
-7.875 |
C6H15N |
triethylamine |
5.615 |
13.380 |
-7.765 |
BBr3 |
Boron tribromide |
3.716 |
11.351 |
-7.635 |
C7H16 |
heptane |
5.744 |
13.371 |
-7.627 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
3.903 |
11.301 |
-7.398 |
CSe2 |
Carbon diselenide |
3.916 |
11.269 |
-7.353 |
C5H11Cl |
Pentane, 1-chloro- |
4.756 |
12.000 |
-7.244 |
SiH3Cl |
chlorosilane |
2.004 |
9.113 |
-7.109 |
C5H12O |
1-Pentanol |
4.529 |
11.581 |
-7.052 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
2.992 |
10.000 |
-7.008 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
3.052 |
10.000 |
-6.948 |
C6H5CHCH2 |
Styrene |
7.480 |
14.409 |
-6.929 |
SiCl4 |
Silane, tetrachloro- |
4.383 |
11.269 |
-6.886 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.859 |
13.729 |
-6.870 |
C3H7OC3H7 |
di-n-propyl ether |
5.384 |
12.219 |
-6.835 |
AsCl3 |
Arsenous trichloride |
4.572 |
11.370 |
-6.798 |
C3H7OC3H7 |
di-n-propyl ether |
5.466 |
12.219 |
-6.754 |
C6H14 |
Hexane |
4.902 |
11.630 |
-6.727 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
3.626 |
10.260 |
-6.634 |
C6H12 |
hex-1-ene |
5.021 |
11.650 |
-6.629 |
PCl3 |
Phosphorus trichloride |
4.153 |
10.634 |
-6.481 |
CCl3CHO |
trichloroacetaldehyde |
4.118 |
10.500 |
-6.382 |
CH3CHBrCH3 |
i-propyl bromide |
3.223 |
9.600 |
-6.377 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
3.773 |
10.120 |
-6.347 |
C6H12 |
Cyclohexane |
4.689 |
11.000 |
-6.311 |
C6H5CHO |
benzaldehyde |
6.519 |
12.800 |
-6.281 |
C6H12 |
Cyclohexane |
4.729 |
11.000 |
-6.271 |
C6H10 |
1-Hexyne |
4.661 |
10.900 |
-6.239 |
C5H12 |
Propane, 2,2-dimethyl- |
4.008 |
10.240 |
-6.232 |
CCl4 |
Carbon tetrachloride |
3.789 |
10.002 |
-6.214 |
Si2H6 |
disilane |
3.247 |
9.410 |
-6.162 |
Cl2CS |
Thiophosgene |
3.417 |
9.573 |
-6.155 |
C2H5SC2H5 |
Diethyl sulfide |
4.424 |
10.549 |
-6.125 |
C5H12O |
Propane, 1-ethoxy- |
4.615 |
10.680 |
-6.065 |
C6H10O |
cyclohexanone |
5.014 |
11.061 |
-6.047 |
C6H5Cl |
chlorobenzene |
5.857 |
11.861 |
-6.004 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
3.878 |
9.879 |
-6.002 |
CS2 |
Carbon disulfide |
2.793 |
8.749 |
-5.956 |
BCl3 |
Borane, trichloro- |
2.746 |
8.700 |
-5.954 |
C6H5CH3 |
toluene |
5.953 |
11.861 |
-5.907 |
CHClCCl2 |
Trichloroethylene |
3.894 |
9.751 |
-5.857 |
CH3CH2CH2Br |
n-propyl bromide |
3.223 |
9.070 |
-5.847 |
C5H12 |
Pentane |
4.065 |
9.879 |
-5.815 |
C5H11N |
Piperidine |
4.581 |
10.320 |
-5.739 |
C5H11N |
Piperidine |
4.598 |
10.320 |
-5.722 |
C5H10O |
3-Pentanone |
4.292 |
9.930 |
-5.637 |
C5H10 |
2-Pentene, (E)- |
4.228 |
9.839 |
-5.612 |
C5H10O |
2-Pentanone |
4.321 |
9.930 |
-5.609 |
C6H5NH2 |
aniline |
6.036 |
11.581 |
-5.544 |
CH2CHCH2CH2CH3 |
1-pentene |
4.169 |
9.650 |
-5.481 |
C6H5NO2 |
Nitrobenzene |
6.782 |
12.259 |
-5.477 |
ClF3 |
Chlorine trifluoride |
2.015 |
7.483 |
-5.469 |
CH2CHCHCH2 |
1,3-Butadiene |
3.480 |
8.881 |
-5.401 |
C6H5CN |
phenyl cyanide |
6.629 |
11.981 |
-5.351 |
C5H10 |
Cyclopentane |
3.857 |
9.170 |
-5.313 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
4.316 |
9.591 |
-5.274 |
C6H5OH |
phenol |
5.645 |
10.909 |
-5.265 |
CHCl3 |
Chloroform |
2.866 |
8.129 |
-5.264 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
2.925 |
8.161 |
-5.236 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.780 |
8.000 |
-5.221 |
C6H4O2 |
parabenzoquinone |
6.044 |
11.229 |
-5.185 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.251 |
8.401 |
-5.149 |
C2H3Br |
vinyl bromide |
2.467 |
7.590 |
-5.123 |
C5H8O |
Cyclopentanone |
4.130 |
9.250 |
-5.120 |
C4H10O |
Methyl propyl ether |
3.748 |
8.860 |
-5.112 |
CH2CHCHCH2 |
1,3-Butadiene |
3.770 |
8.881 |
-5.111 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.900 |
8.000 |
-5.101 |
CFCl3 |
Trichloromonofluoromethane |
3.173 |
8.249 |
-5.077 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
2.957 |
8.030 |
-5.073 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
3.082 |
8.150 |
-5.068 |
C6H6 |
Benzene |
4.931 |
9.959 |
-5.029 |
C4H4S |
Thiophene |
4.002 |
9.010 |
-5.007 |
C6H5F |
Fluorobenzene |
5.196 |
10.200 |
-5.004 |
C4H10O |
Ethoxy ethane |
3.770 |
8.730 |
-4.960 |
C4H10O |
2-Butanol, (.+/-.)- |
3.641 |
8.570 |
-4.929 |
C2H5Br |
Ethyl bromide |
2.362 |
7.280 |
-4.919 |
CH3SCH3 |
Dimethyl sulfide |
2.645 |
7.550 |
-4.905 |
C5H5N |
Pyridine |
4.602 |
9.493 |
-4.891 |
CH3CH2CH2CN |
Butanenitrile |
3.511 |
8.400 |
-4.889 |
C4H10O |
1-Butanol |
3.691 |
8.570 |
-4.878 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
3.003 |
7.830 |
-4.827 |
ClF3 |
Chlorine trifluoride |
2.678 |
7.483 |
-4.805 |
CH3CH2SH |
ethanethiol |
2.580 |
7.380 |
-4.800 |
CH3CH(CH3)CH3 |
Isobutane |
3.215 |
8.009 |
-4.794 |
CH3CH2SH |
ethanethiol |
2.594 |
7.380 |
-4.786 |
CH3CH2CH2CH3 |
Butane |
3.235 |
8.020 |
-4.784 |
CHOCH2CH2CH3 |
Butanal |
3.435 |
8.180 |
-4.745 |
C5H12 |
Butane, 2-methyl- |
4.030 |
8.770 |
-4.739 |
CH3COCH2CH3 |
2-Butanone |
3.458 |
8.190 |
-4.732 |
CH3CH(NH2)CH3 |
2-Propanamine |
3.071 |
7.769 |
-4.698 |
CH2Cl2 |
Methylene chloride |
2.031 |
6.659 |
-4.629 |
NH2CH2CH2CH3 |
1-Propanamine |
3.089 |
7.700 |
-4.611 |
C10H8 |
Azulene |
10.918 |
15.520 |
-4.602 |
C4H8O2 |
Ethyl acetate |
4.038 |
8.620 |
-4.582 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.491 |
8.049 |
-4.559 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
3.325 |
7.880 |
-4.555 |
CHOCHCHCH3 |
2-Butenal |
3.955 |
8.500 |
-4.545 |
CHBr3 |
bromoform |
7.302 |
11.840 |
-4.538 |
CH2CHCH2CH3 |
1-Butene |
3.311 |
7.830 |
-4.519 |
C2H4S |
Thiirane |
2.407 |
6.910 |
-4.503 |
CHCCH2CH3 |
1-Butyne |
2.942 |
7.410 |
-4.468 |
C4H6O2 |
2,3-Butanedione |
3.739 |
8.201 |
-4.461 |
CH3CHCHCH3 |
2-Butene, (E)- |
3.427 |
7.880 |
-4.454 |
C4H8O2 |
1,4-Dioxane |
3.978 |
8.430 |
-4.452 |
C3H7ONO |
Propyl nitrite |
4.060 |
8.500 |
-4.440 |
CH3CH2Cl |
Ethyl chloride |
2.195 |
6.590 |
-4.395 |
C4H5N |
Pyrrole |
3.556 |
7.940 |
-4.383 |
CCl2O |
Phosgene |
2.460 |
6.790 |
-4.329 |
HCCCl |
Chloroacetylene |
1.752 |
6.070 |
-4.317 |
CH3CCCH3 |
2-Butyne |
3.167 |
7.480 |
-4.313 |
C3H7NO |
dimethylformamide |
3.498 |
7.809 |
-4.311 |
C3H7NO |
dimethylformamide |
3.500 |
7.809 |
-4.309 |
CHFCl2 |
fluorodichloromethane |
2.312 |
6.611 |
-4.299 |
C3H8O2 |
Methane, dimethoxy- |
3.416 |
7.700 |
-4.283 |
C4H5N |
(E)-2-Butenenitrile |
3.942 |
8.201 |
-4.259 |
C2H8N2 |
Ethylenediamine |
2.957 |
7.200 |
-4.243 |
CH2ClCH2OH |
2-Chloroethanol |
2.646 |
6.880 |
-4.235 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.746 |
7.969 |
-4.223 |
C3H5Cl |
1-Propene, 3-chloro- |
3.201 |
7.400 |
-4.199 |
C2H3Cl |
Ethene, chloro- |
2.224 |
6.410 |
-4.186 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.342 |
6.499 |
-4.158 |
C5H8 |
Spiropentane |
3.894 |
8.049 |
-4.155 |
C3H8O3 |
1,2,3-Propanetriol |
3.707 |
7.860 |
-4.153 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.357 |
6.499 |
-4.142 |
C4H4O |
Furan |
3.223 |
7.230 |
-4.006 |
N(CH3)3 |
Trimethylamine |
3.108 |
7.076 |
-3.968 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
4.064 |
8.000 |
-3.936 |
C3H4N2 |
1H-Pyrazole |
3.303 |
7.230 |
-3.927 |
CH3CH2COOH |
Propanoic Acid |
3.053 |
6.960 |
-3.907 |
AsH3 |
Arsine |
1.575 |
5.468 |
-3.893 |
CF2Cl2 |
difluorodichloromethane |
2.506 |
6.370 |
-3.865 |
CH3CHOHCH3 |
Isopropyl alcohol |
2.841 |
6.670 |
-3.829 |
C3H7OH |
1-Propanol |
2.844 |
6.670 |
-3.826 |
C3H4N2 |
1H-Imidazole |
3.266 |
7.090 |
-3.824 |
C3H7OH |
1-Propanol |
2.859 |
6.670 |
-3.811 |
C4H2 |
Diacetylene |
3.029 |
6.811 |
-3.781 |
CH3CH2CHO |
Propanal |
2.608 |
6.350 |
-3.742 |
HCOOC2H5 |
Ethyl formate |
3.140 |
6.880 |
-3.740 |
CH2Br2 |
dibromomethane |
4.988 |
8.680 |
-3.693 |
H2Se |
Hydrogen selenide |
1.097 |
4.770 |
-3.673 |
CH3COOCH3 |
methyl acetate |
3.156 |
6.811 |
-3.655 |
C2H6O2S |
Dimethyl sulfone |
4.746 |
8.401 |
-3.654 |
CH2CHCHO |
Acrolein |
2.742 |
6.379 |
-3.637 |
CH3COCH3 |
Acetone |
2.638 |
6.270 |
-3.632 |
CF3Br |
Bromotrifluoromethane |
2.031 |
5.650 |
-3.619 |
CH3CH2NH2 |
Ethylamine |
2.261 |
5.870 |
-3.609 |
C2H5CN |
ethyl cyanide |
2.656 |
6.240 |
-3.584 |
CH2CHCH3 |
Propene |
2.457 |
5.990 |
-3.532 |
B3N3H6 |
borazine |
4.475 |
8.000 |
-3.526 |
CH2CHCHO |
Acrolein |
2.855 |
6.379 |
-3.524 |
C3H6O3 |
1,3,5-Trioxane |
3.496 |
7.020 |
-3.524 |
C3H8 |
Propane |
2.416 |
5.921 |
-3.505 |
CH3CCH |
propyne |
2.083 |
5.550 |
-3.467 |
CH3SH |
Methanethiol |
1.743 |
5.186 |
-3.443 |
C3H6 |
Cyclopropane |
2.235 |
5.640 |
-3.405 |
Cl2 |
Chlorine diatomic |
1.209 |
4.610 |
-3.401 |
GeH4 |
Germane |
1.400 |
4.770 |
-3.370 |
OCS |
Carbonyl sulfide |
1.740 |
5.090 |
-3.350 |
SiH4 |
Silane |
1.459 |
4.777 |
-3.318 |
C2H6O2 |
1,2-Ethanediol |
2.476 |
5.710 |
-3.234 |
CH3NHCH3 |
Dimethylamine |
2.282 |
5.447 |
-3.166 |
CH3CONH2 |
Acetamide |
2.525 |
5.670 |
-3.145 |
CH3OCH3 |
Dimethyl ether |
2.063 |
5.160 |
-3.097 |
CH3Cl |
Methyl chloride |
1.332 |
4.416 |
-3.084 |
CH2CCH2 |
allene |
2.613 |
5.690 |
-3.077 |
CH3CH2OH |
Ethanol |
2.040 |
5.112 |
-3.072 |
B2H6 |
Diborane |
2.059 |
5.115 |
-3.056 |
N2O4 |
Dinitrogen tetroxide |
3.448 |
6.495 |
-3.047 |
C3F8 |
perfluoropropane |
3.495 |
6.525 |
-3.030 |
BeH2 |
beryllium dihydride |
1.348 |
4.340 |
-2.993 |
C6F6 |
hexafluorobenzene |
6.591 |
9.580 |
-2.989 |
CH2FCl |
fluorochloromethane |
1.560 |
4.509 |
-2.949 |
CH3COOH |
Acetic acid |
2.234 |
5.149 |
-2.915 |
C3H2N2 |
Malononitrile |
2.884 |
5.790 |
-2.905 |
PH3 |
Phosphine |
1.359 |
4.237 |
-2.878 |
CF3Cl |
Methane, chlorotrifluoro- |
1.827 |
4.650 |
-2.823 |
CH3Br |
methyl bromide |
2.797 |
5.610 |
-2.813 |
PF3 |
Phosphorus trifluoride |
1.621 |
4.414 |
-2.793 |
C2N2 |
Cyanogen |
2.225 |
5.015 |
-2.789 |
CH3OCHO |
methyl formate |
2.265 |
5.050 |
-2.785 |
P |
Phosphorus atom |
0.851 |
3.630 |
-2.779 |
H2S |
Hydrogen sulfide |
0.859 |
3.631 |
-2.772 |
BrCN |
Cyanogen bromide |
3.078 |
5.824 |
-2.745 |
CHF2Cl |
difluorochloromethane |
1.731 |
4.440 |
-2.709 |
CH2CO |
Ketene |
1.722 |
4.400 |
-2.677 |
C2H4 |
Ethylene |
1.545 |
4.188 |
-2.642 |
C2H6 |
Ethane |
1.597 |
4.226 |
-2.630 |
C2H4O |
Ethylene oxide |
1.805 |
4.431 |
-2.626 |
C2H6 |
Ethane |
1.615 |
4.226 |
-2.611 |
C6H5OCH3 |
Anisole |
10.503 |
13.100 |
-2.597 |
CH3NO2 |
Methane, nitro- |
2.209 |
4.800 |
-2.591 |
Br2 |
Bromine diatomic |
3.938 |
6.431 |
-2.493 |
CH3CHO |
Acetaldehyde |
1.804 |
4.278 |
-2.474 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
1.928 |
4.400 |
-2.471 |
C3F6 |
hexafluoropropene |
3.371 |
5.838 |
-2.467 |
CH3CN |
Acetonitrile |
1.814 |
4.280 |
-2.465 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.099 |
4.549 |
-2.451 |
C2H5F |
fluoroethane |
1.749 |
4.164 |
-2.415 |
CHONH2 |
formamide |
1.676 |
4.080 |
-2.404 |
C2H2 |
Acetylene |
1.090 |
3.487 |
-2.396 |
CHONH2 |
formamide |
1.698 |
4.080 |
-2.382 |
CF3CHF2 |
pentafluoroethane |
2.247 |
4.623 |
-2.376 |
C2F6 |
hexafluoroethane |
2.345 |
4.668 |
-2.323 |
SO2 |
Sulfur dioxide |
1.585 |
3.882 |
-2.297 |
CH3NH2 |
methyl amine |
1.458 |
3.754 |
-2.296 |
GeF4 |
Germanium tetrafluoride |
1.768 |
4.050 |
-2.281 |
SeF6 |
Selenium hexafluoride |
3.051 |
5.320 |
-2.269 |
N2H4 |
Hydrazine |
1.366 |
3.460 |
-2.094 |
HCl |
Hydrogen chloride |
0.424 |
2.515 |
-2.090 |
F2SO |
Thionyl Fluoride |
1.894 |
3.927 |
-2.033 |
O3 |
Ozone |
1.064 |
3.079 |
-2.015 |
CH3OH |
Methyl alcohol |
1.223 |
3.210 |
-1.987 |
HCOOH |
Formic acid |
1.384 |
3.319 |
-1.936 |
HCOOH |
Formic acid |
1.423 |
3.319 |
-1.897 |
SO3 |
Sulfur trioxide |
2.459 |
4.297 |
-1.838 |
H2CO |
Formaldehyde |
0.951 |
2.770 |
-1.818 |
SiF4 |
Silicon tetrafluoride |
1.544 |
3.319 |
-1.776 |
N2O |
Nitrous oxide |
1.246 |
2.998 |
-1.752 |
NO2 |
Nitrogen dioxide |
1.171 |
2.910 |
-1.739 |
HBr |
hydrogen bromide |
1.891 |
3.616 |
-1.725 |
CH2F2 |
Methane, difluoro- |
1.055 |
2.761 |
-1.705 |
NF3 |
Nitrogen trifluoride |
1.108 |
2.810 |
-1.701 |
HCN |
Hydrogen cyanide |
0.898 |
2.593 |
-1.695 |
CHF3 |
Methane, trifluoro- |
1.127 |
2.801 |
-1.673 |
CF4 |
Carbon tetrafluoride |
1.165 |
2.824 |
-1.659 |
CH4 |
Methane |
0.820 |
2.448 |
-1.628 |
CH3F |
Methyl fluoride |
0.947 |
2.540 |
-1.593 |
SF6 |
Sulfur Hexafluoride |
2.909 |
4.490 |
-1.581 |
PF5 |
Phosphorus pentafluoride |
2.075 |
3.650 |
-1.574 |
BF3 |
Borane, trifluoro- |
0.925 |
2.420 |
-1.495 |
CO2 |
Carbon dioxide |
1.032 |
2.507 |
-1.476 |
FCN |
Cyanogen fluoride |
1.075 |
2.550 |
-1.475 |
NH3 |
Ammonia |
0.653 |
2.103 |
-1.450 |
CO |
Carbon monoxide |
0.691 |
1.953 |
-1.262 |
NO |
Nitric oxide |
0.549 |
1.698 |
-1.149 |
O2 |
Oxygen diatomic |
0.429 |
1.562 |
-1.133 |
O2 |
Oxygen diatomic |
0.470 |
1.562 |
-1.092 |
H2O |
Water |
0.419 |
1.501 |
-1.082 |
N2 |
Nitrogen diatomic |
0.631 |
1.710 |
-1.079 |
CO |
Carbon monoxide |
0.941 |
1.953 |
-1.012 |
N2 |
Nitrogen diatomic |
0.889 |
1.710 |
-0.821 |
MgO |
magnesium oxide |
2.101 |
1.750 |
0.351 |
CaO |
Calcium monoxide |
8.595 |
2.841 |
5.754 |