species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.892 |
|
|
C60 |
Buckminsterfullerene |
67.746 |
79.000 |
-11.254 |
C16H10 |
Pyrene |
24.545 |
29.720 |
-5.175 |
CHBr3 |
bromoform |
6.926 |
11.840 |
-4.914 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.638 |
12.499 |
-4.862 |
C6H5Br |
bromobenzene |
9.844 |
14.700 |
-4.856 |
SiH3Cl |
chlorosilane |
4.499 |
9.113 |
-4.614 |
C14H10 |
Anthracene |
22.173 |
26.700 |
-4.527 |
C24H12 |
Coronene |
38.204 |
42.499 |
-4.295 |
ClF3 |
Chlorine trifluoride |
3.304 |
7.483 |
-4.179 |
PBr3 |
Phosphorus tribromide |
10.209 |
14.380 |
-4.171 |
BBr3 |
Boron tribromide |
7.191 |
11.351 |
-4.160 |
TiCl4 |
Titanium tetrachloride |
10.904 |
15.001 |
-4.097 |
CSe2 |
Carbon diselenide |
7.229 |
11.269 |
-4.041 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.001 |
10.000 |
-3.999 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.082 |
10.000 |
-3.918 |
CH2Br2 |
dibromomethane |
4.888 |
8.680 |
-3.792 |
ClF3 |
Chlorine trifluoride |
3.733 |
7.483 |
-3.750 |
Li |
Lithium atom |
20.597 |
24.330 |
-3.733 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.676 |
11.301 |
-3.624 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.549 |
17.886 |
-3.337 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.296 |
15.610 |
-3.314 |
GeCl4 |
Germanium Tetrachloride |
9.231 |
12.490 |
-3.259 |
C10H8 |
naphthalene |
14.207 |
17.400 |
-3.193 |
C10H22 |
Decane |
15.939 |
19.100 |
-3.160 |
BCl3 |
Borane, trichloro- |
5.543 |
8.700 |
-3.157 |
C5H12O |
1-Pentanol |
8.448 |
11.581 |
-3.132 |
Br2 |
Bromine diatomic |
3.304 |
6.431 |
-3.127 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.151 |
10.260 |
-3.110 |
C2H3Br |
vinyl bromide |
4.520 |
7.590 |
-3.070 |
CH3CHBrCH3 |
i-propyl bromide |
6.538 |
9.600 |
-3.062 |
C9H20 |
Nonane |
14.336 |
17.370 |
-3.034 |
CCl3CHO |
trichloroacetaldehyde |
7.545 |
10.500 |
-2.955 |
CH2CHCHCH2 |
1,3-Butadiene |
5.931 |
8.881 |
-2.950 |
CCl4 |
Carbon tetrachloride |
7.111 |
10.002 |
-2.892 |
Cl2CS |
Thiophosgene |
6.732 |
9.573 |
-2.841 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.280 |
10.120 |
-2.840 |
AsCl3 |
Arsenous trichloride |
8.549 |
11.370 |
-2.821 |
C6H5OCH3 |
Anisole |
10.304 |
13.100 |
-2.795 |
CHClCCl2 |
Trichloroethylene |
6.977 |
9.751 |
-2.774 |
CS2 |
Carbon disulfide |
5.984 |
8.749 |
-2.765 |
C6H5CHCH2 |
Styrene |
11.646 |
14.409 |
-2.764 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.975 |
13.729 |
-2.754 |
C6H15N |
triethylamine |
10.645 |
13.380 |
-2.735 |
C5H11Cl |
Pentane, 1-chloro- |
9.288 |
12.000 |
-2.712 |
HCCCl |
Chloroacetylene |
3.379 |
6.070 |
-2.690 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.721 |
8.401 |
-2.680 |
C6H5CHO |
benzaldehyde |
10.131 |
12.800 |
-2.670 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.387 |
8.030 |
-2.643 |
CHCl3 |
Chloroform |
5.540 |
8.129 |
-2.589 |
CH2Cl2 |
Methylene chloride |
4.073 |
6.659 |
-2.586 |
CH3CH2CH2Br |
n-propyl bromide |
6.505 |
9.070 |
-2.565 |
CFCl3 |
Trichloromonofluoromethane |
5.690 |
8.249 |
-2.559 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.621 |
8.150 |
-2.529 |
BrCN |
Cyanogen bromide |
3.313 |
5.824 |
-2.511 |
C6H5Cl |
chlorobenzene |
9.351 |
11.861 |
-2.510 |
C8H18 |
Octane |
12.738 |
15.239 |
-2.501 |
CH2CHCHCH2 |
1,3-Butadiene |
6.385 |
8.881 |
-2.496 |
CH3Br |
methyl bromide |
3.126 |
5.610 |
-2.484 |
SiCl4 |
Silane, tetrachloro- |
8.824 |
11.269 |
-2.446 |
C6H5NH2 |
aniline |
9.138 |
11.581 |
-2.442 |
C6H5OH |
phenol |
8.486 |
10.909 |
-2.423 |
C2H5Br |
Ethyl bromide |
4.861 |
7.280 |
-2.419 |
PCl3 |
Phosphorus trichloride |
8.215 |
10.634 |
-2.419 |
C12H10 |
biphenyl |
17.226 |
19.640 |
-2.415 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.589 |
8.000 |
-2.412 |
HBr |
hydrogen bromide |
1.214 |
3.616 |
-2.402 |
CHFCl2 |
fluorodichloromethane |
4.216 |
6.611 |
-2.395 |
H2Se |
Hydrogen selenide |
2.408 |
4.770 |
-2.362 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.803 |
8.161 |
-2.358 |
CF3Br |
Bromotrifluoromethane |
3.294 |
5.650 |
-2.357 |
C6H5F |
Fluorobenzene |
7.850 |
10.200 |
-2.350 |
C5H12 |
Propane, 2,2-dimethyl- |
7.902 |
10.240 |
-2.337 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.497 |
7.830 |
-2.333 |
C6H12 |
hex-1-ene |
9.355 |
11.650 |
-2.295 |
C2H3Cl |
Ethene, chloro- |
4.120 |
6.410 |
-2.290 |
C6H5CH3 |
toluene |
9.616 |
11.861 |
-2.244 |
C6H10 |
1-Hexyne |
8.662 |
10.900 |
-2.238 |
C5H5N |
Pyridine |
7.258 |
9.493 |
-2.235 |
C7H16 |
heptane |
11.142 |
13.371 |
-2.229 |
CCl2O |
Phosgene |
4.599 |
6.790 |
-2.191 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.695 |
9.879 |
-2.185 |
C6H12 |
Cyclohexane |
8.820 |
11.000 |
-2.179 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.864 |
8.000 |
-2.136 |
C6H6 |
Benzene |
7.830 |
9.959 |
-2.129 |
C10H16 |
adamantane |
13.804 |
15.930 |
-2.126 |
CH3CH2Cl |
Ethyl chloride |
4.470 |
6.590 |
-2.120 |
C4H5N |
Pyrrole |
5.821 |
7.940 |
-2.118 |
C2H8N2 |
Ethylenediamine |
5.086 |
7.200 |
-2.114 |
C3H7OC3H7 |
di-n-propyl ether |
10.111 |
12.219 |
-2.108 |
CF2Cl2 |
difluorodichloromethane |
4.268 |
6.370 |
-2.102 |
BeH2 |
beryllium dihydride |
2.241 |
4.340 |
-2.099 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.421 |
6.499 |
-2.078 |
Cl2 |
Chlorine diatomic |
2.540 |
4.610 |
-2.070 |
C6H14 |
Hexane |
9.562 |
11.630 |
-2.067 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.437 |
6.499 |
-2.062 |
C6H10O |
cyclohexanone |
8.999 |
11.061 |
-2.062 |
C5H12O |
Propane, 1-ethoxy- |
8.637 |
10.680 |
-2.043 |
C6H12 |
Cyclohexane |
8.957 |
11.000 |
-2.043 |
C6H4O2 |
parabenzoquinone |
9.191 |
11.229 |
-2.039 |
C5H10O |
3-Pentanone |
7.901 |
9.930 |
-2.029 |
C5H10 |
2-Pentene, (E)- |
7.812 |
9.839 |
-2.027 |
C3H7OC3H7 |
di-n-propyl ether |
10.216 |
12.219 |
-2.003 |
CH3SCH3 |
Dimethyl sulfide |
5.558 |
7.550 |
-1.992 |
CH2ClCH2OH |
2-Chloroethanol |
4.898 |
6.880 |
-1.982 |
CH2CHCH2CH2CH3 |
1-pentene |
7.669 |
9.650 |
-1.981 |
C6H5NO2 |
Nitrobenzene |
10.284 |
12.259 |
-1.976 |
CHCCH2CH3 |
1-Butyne |
5.450 |
7.410 |
-1.960 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.810 |
7.769 |
-1.959 |
C4H4O |
Furan |
5.291 |
7.230 |
-1.939 |
C3H4N2 |
1H-Pyrazole |
5.293 |
7.230 |
-1.937 |
NH2CH2CH2CH3 |
1-Propanamine |
5.772 |
7.700 |
-1.928 |
CH3CH2CH2CN |
Butanenitrile |
6.474 |
8.400 |
-1.926 |
C5H11N |
Piperidine |
8.400 |
10.320 |
-1.920 |
Si2H6 |
disilane |
7.490 |
9.410 |
-1.919 |
C3H8O2 |
Methane, dimethoxy- |
5.792 |
7.700 |
-1.907 |
CH3CH2SH |
ethanethiol |
5.479 |
7.380 |
-1.901 |
C3F8 |
perfluoropropane |
4.627 |
6.525 |
-1.898 |
C2H4S |
Thiirane |
5.016 |
6.910 |
-1.894 |
CH2CHCH2CH2CH3 |
1-pentene |
7.757 |
9.650 |
-1.893 |
C5H12 |
Pentane |
7.989 |
9.879 |
-1.891 |
CH3CH2SH |
ethanethiol |
5.498 |
7.380 |
-1.881 |
P |
Phosphorus atom |
1.754 |
3.630 |
-1.876 |
C5H8O |
Cyclopentanone |
7.387 |
9.250 |
-1.863 |
C5H11N |
Piperidine |
8.463 |
10.320 |
-1.856 |
C4H10O |
Methyl propyl ether |
7.004 |
8.860 |
-1.855 |
AsH3 |
Arsine |
3.638 |
5.468 |
-1.830 |
C4H4S |
Thiophene |
7.202 |
9.010 |
-1.808 |
CH3COCH2CH3 |
2-Butanone |
6.395 |
8.190 |
-1.796 |
C3H4N2 |
1H-Imidazole |
5.299 |
7.090 |
-1.791 |
C3H8O3 |
1,2,3-Propanetriol |
6.079 |
7.860 |
-1.781 |
C6H5CN |
phenyl cyanide |
10.203 |
11.981 |
-1.778 |
C4H6O2 |
2,3-Butanedione |
6.423 |
8.201 |
-1.778 |
C4H2 |
Diacetylene |
5.056 |
6.811 |
-1.755 |
N2O4 |
Dinitrogen tetroxide |
4.741 |
6.495 |
-1.754 |
CH3CCCH3 |
2-Butyne |
5.732 |
7.480 |
-1.748 |
C4H10O |
2-Butanol, (.+/-.)- |
6.826 |
8.570 |
-1.744 |
CHOCH2CH2CH3 |
Butanal |
6.439 |
8.180 |
-1.741 |
C3H7NO |
dimethylformamide |
6.074 |
7.809 |
-1.735 |
CF3Cl |
Methane, chlorotrifluoro- |
2.920 |
4.650 |
-1.730 |
CH3CCH |
propyne |
3.831 |
5.550 |
-1.719 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.168 |
7.880 |
-1.712 |
CHOCHCHCH3 |
2-Butenal |
6.793 |
8.500 |
-1.707 |
CH2CHCHO |
Acrolein |
4.683 |
6.379 |
-1.697 |
C4H10O |
1-Butanol |
6.882 |
8.570 |
-1.688 |
Cl |
Chlorine atom |
0.494 |
2.180 |
-1.686 |
CH3CH2COOH |
Propanoic Acid |
5.287 |
6.960 |
-1.673 |
CH2CHCH2CH3 |
1-Butene |
6.157 |
7.830 |
-1.673 |
C4H10O |
Ethoxy ethane |
7.069 |
8.730 |
-1.660 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.947 |
9.591 |
-1.643 |
CH2FCl |
fluorochloromethane |
2.878 |
4.509 |
-1.631 |
CH3Cl |
Methyl chloride |
2.788 |
4.416 |
-1.627 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.424 |
8.049 |
-1.625 |
C4H8O2 |
Ethyl acetate |
6.995 |
8.620 |
-1.624 |
CH3CH2NH2 |
Ethylamine |
4.246 |
5.870 |
-1.623 |
C2H5SC2H5 |
Diethyl sulfide |
8.933 |
10.549 |
-1.616 |
CH3CH(CH3)CH3 |
Isobutane |
6.405 |
8.009 |
-1.605 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.408 |
8.000 |
-1.592 |
CH3CH2CH2CH3 |
Butane |
6.430 |
8.020 |
-1.590 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.308 |
7.880 |
-1.572 |
OCS |
Carbonyl sulfide |
3.528 |
5.090 |
-1.562 |
H2S |
Hydrogen sulfide |
2.081 |
3.631 |
-1.550 |
C4H8O2 |
1,4-Dioxane |
6.889 |
8.430 |
-1.541 |
C2H6O2 |
1,2-Ethanediol |
4.182 |
5.710 |
-1.528 |
C3H7ONO |
Propyl nitrite |
6.972 |
8.500 |
-1.528 |
CH2CHCHO |
Acrolein |
4.857 |
6.379 |
-1.523 |
CHF2Cl |
difluorochloromethane |
2.923 |
4.440 |
-1.516 |
HCl |
Hydrogen chloride |
1.007 |
2.515 |
-1.508 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.462 |
7.969 |
-1.507 |
N2H4 |
Hydrazine |
1.958 |
3.460 |
-1.502 |
C2F6 |
hexafluoroethane |
3.180 |
4.668 |
-1.488 |
C4H5N |
(E)-2-Butenenitrile |
6.717 |
8.201 |
-1.483 |
CF3CHF2 |
pentafluoroethane |
3.164 |
4.623 |
-1.460 |
CH3CH2CHO |
Propanal |
4.894 |
6.350 |
-1.455 |
PF3 |
Phosphorus trifluoride |
2.959 |
4.414 |
-1.455 |
CH2CO |
Ketene |
2.946 |
4.400 |
-1.453 |
C3H5Cl |
1-Propene, 3-chloro- |
5.956 |
7.400 |
-1.445 |
C2H2 |
Acetylene |
2.047 |
3.487 |
-1.439 |
CH3COOCH3 |
methyl acetate |
5.373 |
6.811 |
-1.437 |
CH2CHCH3 |
Propene |
4.553 |
5.990 |
-1.437 |
CH3CONH2 |
Acetamide |
4.240 |
5.670 |
-1.430 |
HCOOC2H5 |
Ethyl formate |
5.452 |
6.880 |
-1.428 |
Ar |
Argon atom |
0.241 |
1.664 |
-1.423 |
C3H7ONO |
Propyl nitrite |
7.084 |
8.500 |
-1.416 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.164 |
4.549 |
-1.385 |
C3H6O3 |
1,3,5-Trioxane |
5.653 |
7.020 |
-1.367 |
CH3COCH3 |
Acetone |
4.904 |
6.270 |
-1.366 |
C2H5CN |
ethyl cyanide |
4.878 |
6.240 |
-1.362 |
SiH4 |
Silane |
3.418 |
4.777 |
-1.360 |
As4 |
Arsenic tetramer |
15.935 |
17.293 |
-1.358 |
C3H7OH |
1-Propanol |
5.313 |
6.670 |
-1.357 |
CH3COOH |
Acetic acid |
3.793 |
5.149 |
-1.356 |
CH3SH |
Methanethiol |
3.834 |
5.186 |
-1.353 |
C3H7OH |
1-Propanol |
5.326 |
6.670 |
-1.344 |
C3H6 |
Cyclopropane |
4.298 |
5.640 |
-1.342 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.328 |
6.670 |
-1.341 |
CH3OCH3 |
Dimethyl ether |
3.844 |
5.160 |
-1.316 |
CH3CH2OH |
Ethanol |
3.799 |
5.112 |
-1.314 |
C2H4 |
Ethylene |
2.874 |
4.188 |
-1.314 |
GeF4 |
Germanium tetrafluoride |
2.748 |
4.050 |
-1.302 |
CHONH2 |
formamide |
2.788 |
4.080 |
-1.292 |
CHONH2 |
formamide |
2.788 |
4.080 |
-1.291 |
CH2CCH2 |
allene |
4.406 |
5.690 |
-1.284 |
C2H6O2S |
Dimethyl sulfone |
7.140 |
8.401 |
-1.260 |
C2N2 |
Cyanogen |
3.757 |
5.015 |
-1.258 |
O3 |
Ozone |
1.843 |
3.079 |
-1.237 |
C3F6 |
hexafluoropropene |
4.603 |
5.838 |
-1.235 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.170 |
4.400 |
-1.229 |
CH3NO2 |
Methane, nitro- |
3.576 |
4.800 |
-1.224 |
CH3OCHO |
methyl formate |
3.831 |
5.050 |
-1.220 |
C6F6 |
hexafluorobenzene |
8.380 |
9.580 |
-1.200 |
SeF6 |
Selenium hexafluoride |
4.133 |
5.320 |
-1.187 |
NH3 |
Ammonia |
0.963 |
2.103 |
-1.139 |
PH3 |
Phosphine |
3.101 |
4.237 |
-1.136 |
CH3NHCH3 |
Dimethylamine |
4.331 |
5.447 |
-1.116 |
C2H4O |
Ethylene oxide |
3.320 |
4.431 |
-1.111 |
N(CH3)3 |
Trimethylamine |
5.966 |
7.076 |
-1.110 |
CH3NH2 |
methyl amine |
2.651 |
3.754 |
-1.102 |
GeH4 |
Germane |
3.671 |
4.770 |
-1.099 |
CF4 |
Carbon tetrafluoride |
1.743 |
2.824 |
-1.081 |
CHF3 |
Methane, trifluoro- |
1.739 |
2.801 |
-1.062 |
C3H8 |
Propane |
4.882 |
5.921 |
-1.040 |
NO2 |
Nitrogen dioxide |
1.878 |
2.910 |
-1.033 |
HCOOH |
Formic acid |
2.298 |
3.319 |
-1.021 |
CH2F2 |
Methane, difluoro- |
1.743 |
2.761 |
-1.018 |
CH3OH |
Methyl alcohol |
2.226 |
3.210 |
-0.984 |
B |
Boron atom |
2.049 |
3.030 |
-0.981 |
B2H6 |
Diborane |
4.149 |
5.115 |
-0.967 |
C2H6 |
Ethane |
3.260 |
4.226 |
-0.966 |
HCOOH |
Formic acid |
2.354 |
3.319 |
-0.965 |
CH3CN |
Acetonitrile |
3.317 |
4.280 |
-0.963 |
BF3 |
Borane, trifluoro- |
1.467 |
2.420 |
-0.953 |
C5H8 |
Spiropentane |
7.097 |
8.049 |
-0.952 |
N2O |
Nitrous oxide |
2.047 |
2.998 |
-0.951 |
NF3 |
Nitrogen trifluoride |
1.861 |
2.810 |
-0.949 |
H2CO |
Formaldehyde |
1.843 |
2.770 |
-0.926 |
HCN |
Hydrogen cyanide |
1.684 |
2.593 |
-0.909 |
C3H2N2 |
Malononitrile |
4.893 |
5.790 |
-0.897 |
SiF4 |
Silicon tetrafluoride |
2.433 |
3.319 |
-0.886 |
C2H6 |
Ethane |
3.341 |
4.226 |
-0.885 |
C2H5F |
fluoroethane |
3.298 |
4.164 |
-0.865 |
CH3CHO |
Acetaldehyde |
3.420 |
4.278 |
-0.858 |
H2O |
Water |
0.650 |
1.501 |
-0.851 |
C5H12 |
Butane, 2-methyl- |
7.921 |
8.770 |
-0.849 |
N2 |
Nitrogen diatomic |
0.905 |
1.710 |
-0.805 |
SO2 |
Sulfur dioxide |
3.093 |
3.882 |
-0.789 |
CH3F |
Methyl fluoride |
1.765 |
2.540 |
-0.775 |
B3N3H6 |
borazine |
7.233 |
8.000 |
-0.767 |
O2 |
Oxygen diatomic |
0.829 |
1.562 |
-0.733 |
CO2 |
Carbon dioxide |
1.779 |
2.507 |
-0.729 |
FCN |
Cyanogen fluoride |
1.873 |
2.550 |
-0.677 |
CH4 |
Methane |
1.790 |
2.448 |
-0.658 |
NO |
Nitric oxide |
1.040 |
1.698 |
-0.658 |
O2 |
Oxygen diatomic |
0.924 |
1.562 |
-0.638 |
F2SO |
Thionyl Fluoride |
3.306 |
3.927 |
-0.621 |
CO |
Carbon monoxide |
1.377 |
1.953 |
-0.576 |
F2 |
Fluorine diatomic |
0.596 |
1.160 |
-0.565 |
HF |
Hydrogen fluoride |
0.282 |
0.800 |
-0.518 |
N2 |
Nitrogen diatomic |
1.202 |
1.710 |
-0.508 |
PF5 |
Phosphorus pentafluoride |
3.162 |
3.650 |
-0.488 |
CO |
Carbon monoxide |
1.581 |
1.953 |
-0.372 |
P4 |
Phosphorus tetramer |
13.288 |
13.589 |
-0.301 |
SF6 |
Sulfur Hexafluoride |
4.261 |
4.490 |
-0.229 |
SO3 |
Sulfur trioxide |
4.124 |
4.297 |
-0.173 |
Be |
Beryllium atom |
5.442 |
5.600 |
-0.158 |
C10H8 |
Azulene |
15.699 |
15.520 |
0.179 |
Na |
Sodium atom |
24.766 |
24.110 |
0.657 |
MgO |
magnesium oxide |
7.594 |
1.750 |
5.844 |
CaO |
Calcium monoxide |
15.840 |
2.841 |
13.000 |