species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.914 |
|
|
C60 |
Buckminsterfullerene |
67.257 |
79.000 |
-11.743 |
C24H12 |
Coronene |
36.847 |
42.499 |
-5.652 |
C16H10 |
Pyrene |
24.288 |
29.720 |
-5.432 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.974 |
12.499 |
-4.525 |
ClF3 |
Chlorine trifluoride |
3.090 |
7.483 |
-4.394 |
SiH3Cl |
chlorosilane |
4.778 |
9.113 |
-4.335 |
TiCl4 |
Titanium tetrachloride |
10.986 |
15.001 |
-4.014 |
ClF3 |
Chlorine trifluoride |
3.717 |
7.483 |
-3.767 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.426 |
10.000 |
-3.573 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.495 |
10.000 |
-3.505 |
C6H5Br |
bromobenzene |
11.208 |
14.700 |
-3.492 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.279 |
15.610 |
-3.331 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.058 |
11.301 |
-3.243 |
C10H22 |
Decane |
15.908 |
19.100 |
-3.191 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.705 |
17.886 |
-3.181 |
C5H12O |
1-Pentanol |
8.492 |
11.581 |
-3.089 |
C9H20 |
Nonane |
14.321 |
17.370 |
-3.049 |
C10H8 |
naphthalene |
14.424 |
17.400 |
-2.975 |
C6H15N |
triethylamine |
10.531 |
13.380 |
-2.848 |
CH2CHCHCH2 |
1,3-Butadiene |
6.221 |
8.881 |
-2.660 |
C6H5OCH3 |
Anisole |
10.461 |
13.100 |
-2.638 |
C6H5CHO |
benzaldehyde |
10.238 |
12.800 |
-2.562 |
GeCl4 |
Germanium Tetrachloride |
9.957 |
12.490 |
-2.534 |
C6H5CHCH2 |
Styrene |
11.882 |
14.409 |
-2.527 |
C8H18 |
Octane |
12.740 |
15.239 |
-2.500 |
PCl3 |
Phosphorus trichloride |
8.174 |
10.634 |
-2.459 |
PBr3 |
Phosphorus tribromide |
11.938 |
14.380 |
-2.442 |
BCl3 |
Borane, trichloro- |
6.328 |
8.700 |
-2.372 |
C5H11Cl |
Pentane, 1-chloro- |
9.635 |
12.000 |
-2.365 |
SiCl4 |
Silane, tetrachloro- |
8.922 |
11.269 |
-2.347 |
C5H12 |
Propane, 2,2-dimethyl- |
7.907 |
10.240 |
-2.332 |
AsCl3 |
Arsenous trichloride |
9.047 |
11.370 |
-2.324 |
C10H16 |
adamantane |
13.625 |
15.930 |
-2.305 |
CCl3CHO |
trichloroacetaldehyde |
8.205 |
10.500 |
-2.296 |
C12H10 |
biphenyl |
17.352 |
19.640 |
-2.288 |
C2H6O2S |
Dimethyl sulfone |
6.141 |
8.401 |
-2.260 |
C7H16 |
heptane |
11.163 |
13.371 |
-2.208 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.055 |
10.260 |
-2.206 |
C6H5NH2 |
aniline |
9.402 |
11.581 |
-2.179 |
C3H7OC3H7 |
di-n-propyl ether |
10.047 |
12.219 |
-2.172 |
CH2CHCHCH2 |
1,3-Butadiene |
6.716 |
8.881 |
-2.164 |
C6H12 |
Cyclohexane |
8.853 |
11.000 |
-2.146 |
C6H5OH |
phenol |
8.769 |
10.909 |
-2.140 |
C6H12 |
hex-1-ene |
9.512 |
11.650 |
-2.138 |
C5H12O |
Propane, 1-ethoxy- |
8.579 |
10.680 |
-2.100 |
C3H7OC3H7 |
di-n-propyl ether |
10.133 |
12.219 |
-2.086 |
C6H12 |
Cyclohexane |
8.915 |
11.000 |
-2.084 |
C6H10 |
1-Hexyne |
8.832 |
10.900 |
-2.068 |
Cl2CS |
Thiophosgene |
7.519 |
9.573 |
-2.054 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.068 |
10.120 |
-2.052 |
C6H14 |
Hexane |
9.594 |
11.630 |
-2.036 |
Si2H6 |
disilane |
7.380 |
9.410 |
-2.030 |
CH3CHBrCH3 |
i-propyl bromide |
7.595 |
9.600 |
-2.005 |
As4 |
Arsenic tetramer |
15.293 |
17.293 |
-2.000 |
CHBr3 |
bromoform |
9.841 |
11.840 |
-1.999 |
N2O4 |
Dinitrogen tetroxide |
4.499 |
6.495 |
-1.996 |
C6H4O2 |
parabenzoquinone |
9.234 |
11.229 |
-1.995 |
BeH2 |
beryllium dihydride |
2.347 |
4.340 |
-1.993 |
C5H11N |
Piperidine |
8.341 |
10.320 |
-1.979 |
HCCCl |
Chloroacetylene |
4.103 |
6.070 |
-1.967 |
C5H10O |
3-Pentanone |
7.966 |
9.930 |
-1.964 |
C6H5CH3 |
toluene |
9.920 |
11.861 |
-1.941 |
C5H5N |
Pyridine |
7.558 |
9.493 |
-1.936 |
C5H11N |
Piperidine |
8.387 |
10.320 |
-1.933 |
C5H10O |
2-Pentanone |
8.004 |
9.930 |
-1.925 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.964 |
9.879 |
-1.915 |
CS2 |
Carbon disulfide |
6.834 |
8.749 |
-1.914 |
C2H8N2 |
Ethylenediamine |
5.297 |
7.200 |
-1.904 |
C5H10 |
2-Pentene, (E)- |
7.953 |
9.839 |
-1.886 |
C3H8O2 |
Methane, dimethoxy- |
5.814 |
7.700 |
-1.886 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.518 |
8.401 |
-1.883 |
C6H5NO2 |
Nitrobenzene |
10.379 |
12.259 |
-1.881 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.894 |
7.769 |
-1.876 |
C4H10O |
Methyl propyl ether |
6.994 |
8.860 |
-1.866 |
CCl4 |
Carbon tetrachloride |
8.142 |
10.002 |
-1.861 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.869 |
13.729 |
-1.860 |
C6H5Cl |
chlorobenzene |
10.004 |
11.861 |
-1.857 |
C5H12 |
Pentane |
8.034 |
9.879 |
-1.845 |
CH3CH2CH2CN |
Butanenitrile |
6.562 |
8.400 |
-1.838 |
C5H8O |
Cyclopentanone |
7.423 |
9.250 |
-1.827 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.146 |
7.969 |
-1.823 |
C4H5N |
Pyrrole |
6.129 |
7.940 |
-1.811 |
NH2CH2CH2CH3 |
1-Propanamine |
5.893 |
7.700 |
-1.807 |
CSe2 |
Carbon diselenide |
9.475 |
11.269 |
-1.794 |
CH2CHCH2CH2CH3 |
1-pentene |
7.861 |
9.650 |
-1.789 |
C5H10 |
Cyclopentane |
7.405 |
9.170 |
-1.765 |
C3H7NO |
dimethylformamide |
6.045 |
7.809 |
-1.764 |
C6H6 |
Benzene |
8.201 |
9.959 |
-1.758 |
CH2Cl2 |
Methylene chloride |
4.903 |
6.659 |
-1.756 |
C3H8O2 |
Methane, dimethoxy- |
5.951 |
7.700 |
-1.749 |
CH3COCH2CH3 |
2-Butanone |
6.457 |
8.190 |
-1.733 |
CHCCH2CH3 |
1-Butyne |
5.678 |
7.410 |
-1.732 |
CH2CHCH2CH2CH3 |
1-pentene |
7.939 |
9.650 |
-1.711 |
CH3SCH3 |
Dimethyl sulfide |
5.847 |
7.550 |
-1.703 |
C4H10O |
Ethoxy ethane |
7.034 |
8.730 |
-1.695 |
CHOCHCHCH3 |
2-Butenal |
6.807 |
8.500 |
-1.693 |
C3H4N2 |
1H-Pyrazole |
5.538 |
7.230 |
-1.692 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.475 |
8.161 |
-1.685 |
C4H10O |
2-Butanol, (.+/-.)- |
6.884 |
8.570 |
-1.685 |
C4H6O2 |
2,3-Butanedione |
6.519 |
8.201 |
-1.681 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.353 |
8.030 |
-1.677 |
C4H4O |
Furan |
5.556 |
7.230 |
-1.674 |
C4H8O2 |
Ethyl acetate |
6.946 |
8.620 |
-1.673 |
CHOCH2CH2CH3 |
Butanal |
6.509 |
8.180 |
-1.671 |
CCl2O |
Phosgene |
5.123 |
6.790 |
-1.667 |
CH3CH2Cl |
Ethyl chloride |
4.925 |
6.590 |
-1.665 |
C2H3Cl |
Ethene, chloro- |
4.755 |
6.410 |
-1.655 |
CFCl3 |
Trichloromonofluoromethane |
6.607 |
8.249 |
-1.643 |
BBr3 |
Boron tribromide |
9.713 |
11.351 |
-1.638 |
C3H8O3 |
1,2,3-Propanetriol |
6.224 |
7.860 |
-1.635 |
C3H7ONO |
Propyl nitrite |
6.865 |
8.500 |
-1.635 |
C4H8O2 |
1,4-Dioxane |
6.802 |
8.430 |
-1.629 |
C4H10O |
1-Butanol |
6.943 |
8.570 |
-1.627 |
CHCl3 |
Chloroform |
6.505 |
8.129 |
-1.625 |
CHClCCl2 |
Trichloroethylene |
8.129 |
9.751 |
-1.622 |
CH3CH2COOH |
Propanoic Acid |
5.342 |
6.960 |
-1.618 |
CHFCl2 |
fluorodichloromethane |
4.997 |
6.611 |
-1.613 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.390 |
8.000 |
-1.610 |
CH3CH2SH |
ethanethiol |
5.773 |
7.380 |
-1.606 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.545 |
8.150 |
-1.606 |
C6H5CN |
phenyl cyanide |
10.377 |
11.981 |
-1.603 |
CH3CH2SH |
ethanethiol |
5.778 |
7.380 |
-1.602 |
SeF6 |
Selenium hexafluoride |
3.720 |
5.320 |
-1.600 |
C3H7ONO |
Propyl nitrite |
6.904 |
8.500 |
-1.596 |
CH3CCCH3 |
2-Butyne |
5.886 |
7.480 |
-1.595 |
C3H4N2 |
1H-Imidazole |
5.497 |
7.090 |
-1.593 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.001 |
9.591 |
-1.589 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.431 |
8.000 |
-1.569 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.935 |
6.499 |
-1.564 |
C2H4S |
Thiirane |
5.346 |
6.910 |
-1.564 |
CH3CH(CH3)CH3 |
Isobutane |
6.448 |
8.009 |
-1.561 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.958 |
6.499 |
-1.541 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.515 |
8.049 |
-1.535 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.347 |
7.880 |
-1.533 |
CH3CH2CH2CH3 |
Butane |
6.490 |
8.020 |
-1.529 |
CH2CHCHO |
Acrolein |
4.877 |
6.379 |
-1.502 |
CH2ClCH2OH |
2-Chloroethanol |
5.378 |
6.880 |
-1.502 |
CH2Br2 |
dibromomethane |
7.184 |
8.680 |
-1.496 |
CH3CH2NH2 |
Ethylamine |
4.377 |
5.870 |
-1.492 |
CH2CHCH2CH3 |
1-Butene |
6.365 |
7.830 |
-1.465 |
C2H5SC2H5 |
Diethyl sulfide |
9.084 |
10.549 |
-1.465 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.365 |
7.830 |
-1.465 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.542 |
8.000 |
-1.458 |
CH3CCH |
propyne |
4.093 |
5.550 |
-1.457 |
C4H2 |
Diacetylene |
5.366 |
6.811 |
-1.445 |
HCOOC2H5 |
Ethyl formate |
5.440 |
6.880 |
-1.440 |
CH3COOCH3 |
methyl acetate |
5.380 |
6.811 |
-1.431 |
C4H4S |
Thiophene |
7.592 |
9.010 |
-1.417 |
PF3 |
Phosphorus trifluoride |
3.000 |
4.414 |
-1.415 |
CH3CH2CH2Br |
n-propyl bromide |
7.661 |
9.070 |
-1.409 |
C4H5N |
(E)-2-Butenenitrile |
6.793 |
8.201 |
-1.408 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.474 |
7.880 |
-1.407 |
C3H6O3 |
1,3,5-Trioxane |
5.641 |
7.020 |
-1.378 |
C2H6O2 |
1,2-Ethanediol |
4.333 |
5.710 |
-1.377 |
CH3CH2CHO |
Propanal |
4.979 |
6.350 |
-1.371 |
P4 |
Phosphorus tetramer |
12.221 |
13.589 |
-1.367 |
C3F8 |
perfluoropropane |
5.178 |
6.525 |
-1.347 |
CH2CHCHO |
Acrolein |
5.037 |
6.379 |
-1.343 |
CH3CONH2 |
Acetamide |
4.350 |
5.670 |
-1.319 |
CF2Cl2 |
difluorodichloromethane |
5.054 |
6.370 |
-1.316 |
BrCN |
Cyanogen bromide |
4.512 |
5.824 |
-1.311 |
CH3COCH3 |
Acetone |
4.965 |
6.270 |
-1.305 |
CH3COOH |
Acetic acid |
3.855 |
5.149 |
-1.294 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.390 |
6.670 |
-1.280 |
C3H7OH |
1-Propanol |
5.403 |
6.670 |
-1.267 |
SiH4 |
Silane |
3.515 |
4.777 |
-1.263 |
C3H7OH |
1-Propanol |
5.408 |
6.670 |
-1.262 |
CH3OCH3 |
Dimethyl ether |
3.899 |
5.160 |
-1.260 |
C2H5CN |
ethyl cyanide |
5.001 |
6.240 |
-1.239 |
CH2CO |
Ketene |
3.172 |
4.400 |
-1.227 |
CH3CH2OH |
Ethanol |
3.900 |
5.112 |
-1.213 |
CH2CHCH3 |
Propene |
4.781 |
5.990 |
-1.208 |
C2H5Br |
Ethyl bromide |
6.074 |
7.280 |
-1.207 |
SO3 |
Sulfur trioxide |
3.096 |
4.297 |
-1.201 |
C3H6 |
Cyclopropane |
4.442 |
5.640 |
-1.198 |
Cl2 |
Chlorine diatomic |
3.429 |
4.610 |
-1.181 |
CHONH2 |
formamide |
2.902 |
4.080 |
-1.177 |
CHONH2 |
formamide |
2.902 |
4.080 |
-1.177 |
CH3OCHO |
methyl formate |
3.874 |
5.050 |
-1.176 |
N(CH3)3 |
Trimethylamine |
5.922 |
7.076 |
-1.154 |
C2N2 |
Cyanogen |
3.864 |
5.015 |
-1.151 |
N2H4 |
Hydrazine |
2.313 |
3.460 |
-1.147 |
GeF4 |
Germanium tetrafluoride |
2.923 |
4.050 |
-1.127 |
CF3Cl |
Methane, chlorotrifluoro- |
3.529 |
4.650 |
-1.121 |
P |
Phosphorus atom |
2.510 |
3.630 |
-1.120 |
SF6 |
Sulfur Hexafluoride |
3.373 |
4.490 |
-1.117 |
OCS |
Carbonyl sulfide |
3.975 |
5.090 |
-1.115 |
CH3Br |
methyl bromide |
4.516 |
5.610 |
-1.094 |
C2H2 |
Acetylene |
2.394 |
3.487 |
-1.093 |
H2S |
Hydrogen sulfide |
2.550 |
3.631 |
-1.081 |
CF3Br |
Bromotrifluoromethane |
4.577 |
5.650 |
-1.074 |
CH2FCl |
fluorochloromethane |
3.438 |
4.509 |
-1.071 |
CH3NO2 |
Methane, nitro- |
3.741 |
4.800 |
-1.059 |
CH3Cl |
Methyl chloride |
3.358 |
4.416 |
-1.058 |
SO2 |
Sulfur dioxide |
2.835 |
3.882 |
-1.047 |
CH3NHCH3 |
Dimethylamine |
4.400 |
5.447 |
-1.047 |
C2H4O |
Ethylene oxide |
3.386 |
4.431 |
-1.044 |
CF3CHF2 |
pentafluoroethane |
3.582 |
4.623 |
-1.041 |
C2F6 |
hexafluoroethane |
3.635 |
4.668 |
-1.032 |
AsH3 |
Arsine |
4.437 |
5.468 |
-1.031 |
C2H4 |
Ethylene |
3.160 |
4.188 |
-1.027 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.535 |
4.549 |
-1.014 |
F2SO |
Thionyl Fluoride |
2.938 |
3.927 |
-0.989 |
CH3SH |
Methanethiol |
4.207 |
5.186 |
-0.980 |
C3H5Cl |
1-Propene, 3-chloro- |
6.421 |
7.400 |
-0.979 |
C3H8 |
Propane |
4.960 |
5.921 |
-0.962 |
CHF2Cl |
difluorochloromethane |
3.499 |
4.440 |
-0.941 |
B2H6 |
Diborane |
4.184 |
5.115 |
-0.931 |
HCOOH |
Formic acid |
2.390 |
3.319 |
-0.930 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.479 |
4.400 |
-0.921 |
C6F6 |
hexafluorobenzene |
8.669 |
9.580 |
-0.911 |
CH3NH2 |
methyl amine |
2.853 |
3.754 |
-0.900 |
HCOOH |
Formic acid |
2.426 |
3.319 |
-0.894 |
CH2CCH2 |
allene |
4.801 |
5.690 |
-0.889 |
PH3 |
Phosphine |
3.367 |
4.237 |
-0.870 |
B3N3H6 |
borazine |
7.135 |
8.000 |
-0.866 |
CH3OH |
Methyl alcohol |
2.370 |
3.210 |
-0.839 |
SiF4 |
Silicon tetrafluoride |
2.481 |
3.319 |
-0.839 |
C5H8 |
Spiropentane |
7.215 |
8.049 |
-0.834 |
HCl |
Hydrogen chloride |
1.689 |
2.515 |
-0.826 |
O3 |
Ozone |
2.255 |
3.079 |
-0.825 |
C3F6 |
hexafluoropropene |
5.017 |
5.838 |
-0.821 |
CH3CN |
Acetonitrile |
3.461 |
4.280 |
-0.818 |
C2H6 |
Ethane |
3.412 |
4.226 |
-0.815 |
C5H12 |
Butane, 2-methyl- |
7.956 |
8.770 |
-0.814 |
NF3 |
Nitrogen trifluoride |
2.013 |
2.810 |
-0.796 |
NO2 |
Nitrogen dioxide |
2.124 |
2.910 |
-0.786 |
N2O |
Nitrous oxide |
2.214 |
2.998 |
-0.784 |
NH3 |
Ammonia |
1.320 |
2.103 |
-0.783 |
H2CO |
Formaldehyde |
1.990 |
2.770 |
-0.780 |
C2H6 |
Ethane |
3.447 |
4.226 |
-0.780 |
CH3CHO |
Acetaldehyde |
3.504 |
4.278 |
-0.774 |
PF5 |
Phosphorus pentafluoride |
2.877 |
3.650 |
-0.773 |
CH2F2 |
Methane, difluoro- |
2.010 |
2.761 |
-0.751 |
CHF3 |
Methane, trifluoro- |
2.058 |
2.801 |
-0.743 |
HBr |
hydrogen bromide |
2.881 |
3.616 |
-0.734 |
CF4 |
Carbon tetrafluoride |
2.113 |
2.824 |
-0.712 |
C3H2N2 |
Malononitrile |
5.079 |
5.790 |
-0.711 |
Br2 |
Bromine diatomic |
5.723 |
6.431 |
-0.708 |
HCN |
Hydrogen cyanide |
1.885 |
2.593 |
-0.708 |
BF3 |
Borane, trifluoro- |
1.724 |
2.420 |
-0.696 |
C2H5F |
fluoroethane |
3.470 |
4.164 |
-0.694 |
H2O |
Water |
0.870 |
1.501 |
-0.631 |
CO2 |
Carbon dioxide |
1.913 |
2.507 |
-0.595 |
CH3F |
Methyl fluoride |
1.968 |
2.540 |
-0.572 |
CH4 |
Methane |
1.919 |
2.448 |
-0.529 |
FCN |
Cyanogen fluoride |
2.051 |
2.550 |
-0.499 |
CO |
Carbon monoxide |
1.484 |
1.953 |
-0.469 |
CO |
Carbon monoxide |
1.511 |
1.953 |
-0.442 |
NO |
Nitric oxide |
1.257 |
1.698 |
-0.441 |
O2 |
Oxygen diatomic |
1.131 |
1.562 |
-0.430 |
HD |
Deuterium hydride |
0.368 |
0.791 |
-0.423 |
H2 |
Hydrogen diatomic |
0.368 |
0.787 |
-0.420 |
D2 |
Deuterium diatomic |
0.368 |
0.783 |
-0.415 |
N2 |
Nitrogen diatomic |
1.312 |
1.710 |
-0.398 |
GeH4 |
Germane |
4.382 |
4.770 |
-0.389 |
N2 |
Nitrogen diatomic |
1.369 |
1.710 |
-0.341 |
O2 |
Oxygen diatomic |
1.245 |
1.562 |
-0.317 |
HF |
Hydrogen fluoride |
0.527 |
0.800 |
-0.273 |
F2 |
Fluorine diatomic |
0.956 |
1.160 |
-0.204 |
H2+ |
Hydrogen cation |
0.303 |
0.469 |
-0.166 |
C10H8 |
Azulene |
16.137 |
15.520 |
0.617 |
CaO |
Calcium monoxide |
9.139 |
2.841 |
6.298 |
MgO |
magnesium oxide |
9.682 |
1.750 |
7.932 |