species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.889 |
|
|
C60 |
Buckminsterfullerene |
67.230 |
79.000 |
-11.770 |
Li |
Lithium atom |
18.399 |
24.330 |
-5.931 |
C16H10 |
Pyrene |
24.434 |
29.720 |
-5.286 |
CHBr3 |
bromoform |
6.950 |
11.840 |
-4.890 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.666 |
12.499 |
-4.833 |
C6H5Br |
bromobenzene |
9.868 |
14.700 |
-4.832 |
SiH3Cl |
chlorosilane |
4.476 |
9.113 |
-4.637 |
C14H10 |
Anthracene |
22.196 |
26.700 |
-4.504 |
C24H12 |
Coronene |
38.005 |
42.499 |
-4.494 |
PBr3 |
Phosphorus tribromide |
10.156 |
14.380 |
-4.224 |
ClF3 |
Chlorine trifluoride |
3.299 |
7.483 |
-4.185 |
BBr3 |
Boron tribromide |
7.193 |
11.351 |
-4.158 |
CSe2 |
Carbon diselenide |
7.186 |
11.269 |
-4.084 |
TiCl4 |
Titanium tetrachloride |
10.936 |
15.001 |
-4.064 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.996 |
10.000 |
-4.004 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.077 |
10.000 |
-3.923 |
CH2Br2 |
dibromomethane |
4.901 |
8.680 |
-3.779 |
ClF3 |
Chlorine trifluoride |
3.746 |
7.483 |
-3.737 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.703 |
11.301 |
-3.598 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.494 |
17.886 |
-3.392 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.303 |
15.610 |
-3.307 |
GeCl4 |
Germanium Tetrachloride |
9.196 |
12.490 |
-3.294 |
C10H8 |
naphthalene |
14.225 |
17.400 |
-3.175 |
C10H22 |
Decane |
15.940 |
19.100 |
-3.159 |
BCl3 |
Borane, trichloro- |
5.546 |
8.700 |
-3.154 |
Br2 |
Bromine diatomic |
3.298 |
6.431 |
-3.133 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.134 |
10.260 |
-3.126 |
C5H12O |
1-Pentanol |
8.489 |
11.581 |
-3.092 |
CH3CHBrCH3 |
i-propyl bromide |
6.536 |
9.600 |
-3.064 |
C2H3Br |
vinyl bromide |
4.526 |
7.590 |
-3.064 |
C9H20 |
Nonane |
14.339 |
17.370 |
-3.031 |
CCl3CHO |
trichloroacetaldehyde |
7.514 |
10.500 |
-2.986 |
CH2CHCHCH2 |
1,3-Butadiene |
5.905 |
8.881 |
-2.976 |
CCl4 |
Carbon tetrachloride |
7.088 |
10.002 |
-2.914 |
Cl2CS |
Thiophosgene |
6.698 |
9.573 |
-2.875 |
AsCl3 |
Arsenous trichloride |
8.500 |
11.370 |
-2.870 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.303 |
10.120 |
-2.816 |
CS2 |
Carbon disulfide |
5.950 |
8.749 |
-2.799 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.949 |
13.729 |
-2.780 |
CHClCCl2 |
Trichloroethylene |
6.980 |
9.751 |
-2.771 |
C6H5OCH3 |
Anisole |
10.337 |
13.100 |
-2.763 |
C6H5CHCH2 |
Styrene |
11.653 |
14.409 |
-2.757 |
C6H15N |
triethylamine |
10.644 |
13.380 |
-2.735 |
C6H5CHO |
benzaldehyde |
10.093 |
12.800 |
-2.707 |
HCCCl |
Chloroacetylene |
3.372 |
6.070 |
-2.698 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.707 |
8.401 |
-2.694 |
C5H11Cl |
Pentane, 1-chloro- |
9.325 |
12.000 |
-2.675 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.387 |
8.030 |
-2.643 |
CHCl3 |
Chloroform |
5.527 |
8.129 |
-2.602 |
CH2Cl2 |
Methylene chloride |
4.066 |
6.659 |
-2.593 |
CH3CH2CH2Br |
n-propyl bromide |
6.502 |
9.070 |
-2.568 |
CFCl3 |
Trichloromonofluoromethane |
5.708 |
8.249 |
-2.541 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.629 |
8.150 |
-2.521 |
BrCN |
Cyanogen bromide |
3.313 |
5.824 |
-2.511 |
CH2CHCHCH2 |
1,3-Butadiene |
6.373 |
8.881 |
-2.508 |
C6H5Cl |
chlorobenzene |
9.369 |
11.861 |
-2.491 |
CH3Br |
methyl bromide |
3.130 |
5.610 |
-2.480 |
C8H18 |
Octane |
12.790 |
15.239 |
-2.449 |
SiCl4 |
Silane, tetrachloro- |
8.839 |
11.269 |
-2.430 |
C2H5Br |
Ethyl bromide |
4.856 |
7.280 |
-2.424 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.581 |
8.000 |
-2.420 |
PCl3 |
Phosphorus trichloride |
8.214 |
10.634 |
-2.420 |
C6H5NH2 |
aniline |
9.172 |
11.581 |
-2.409 |
HBr |
hydrogen bromide |
1.213 |
3.616 |
-2.403 |
C6H5OH |
phenol |
8.510 |
10.909 |
-2.399 |
CHFCl2 |
fluorodichloromethane |
4.228 |
6.611 |
-2.382 |
H2Se |
Hydrogen selenide |
2.398 |
4.770 |
-2.372 |
N2 |
Nitrogen diatomic |
-0.656 |
1.710 |
-2.366 |
CF3Br |
Bromotrifluoromethane |
3.308 |
5.650 |
-2.342 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.822 |
8.161 |
-2.339 |
C6H5F |
Fluorobenzene |
7.863 |
10.200 |
-2.337 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.505 |
7.830 |
-2.326 |
C5H12 |
Propane, 2,2-dimethyl- |
7.934 |
10.240 |
-2.305 |
C6H12 |
hex-1-ene |
9.348 |
11.650 |
-2.302 |
C2H3Cl |
Ethene, chloro- |
4.124 |
6.410 |
-2.287 |
C5H5N |
Pyridine |
7.269 |
9.493 |
-2.225 |
C6H5CH3 |
toluene |
9.637 |
11.861 |
-2.223 |
C6H10 |
1-Hexyne |
8.695 |
10.900 |
-2.206 |
C7H16 |
heptane |
11.189 |
13.371 |
-2.182 |
CCl2O |
Phosgene |
4.610 |
6.790 |
-2.180 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.724 |
9.879 |
-2.156 |
C6H12 |
Cyclohexane |
8.848 |
11.000 |
-2.151 |
C6H6 |
Benzene |
7.813 |
9.959 |
-2.147 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.882 |
8.000 |
-2.119 |
CF2Cl2 |
difluorodichloromethane |
4.255 |
6.370 |
-2.115 |
C3H7OC3H7 |
di-n-propyl ether |
10.108 |
12.219 |
-2.112 |
CH3CH2Cl |
Ethyl chloride |
4.479 |
6.590 |
-2.111 |
C4H5N |
Pyrrole |
5.834 |
7.940 |
-2.106 |
BeH2 |
beryllium dihydride |
2.247 |
4.340 |
-2.093 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.414 |
6.499 |
-2.085 |
C2H8N2 |
Ethylenediamine |
5.118 |
7.200 |
-2.082 |
Cl2 |
Chlorine diatomic |
2.534 |
4.610 |
-2.076 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.432 |
6.499 |
-2.068 |
C10H16 |
adamantane |
13.869 |
15.930 |
-2.061 |
C6H4O2 |
parabenzoquinone |
9.192 |
11.229 |
-2.038 |
C5H10O |
3-Pentanone |
7.897 |
9.930 |
-2.033 |
C6H14 |
Hexane |
9.598 |
11.630 |
-2.032 |
C6H10O |
cyclohexanone |
9.035 |
11.061 |
-2.025 |
C6H12 |
Cyclohexane |
8.989 |
11.000 |
-2.010 |
C5H10 |
2-Pentene, (E)- |
7.830 |
9.839 |
-2.010 |
C3H7OC3H7 |
di-n-propyl ether |
10.214 |
12.219 |
-2.005 |
C5H12O |
Propane, 1-ethoxy- |
8.676 |
10.680 |
-2.004 |
CH3SCH3 |
Dimethyl sulfide |
5.547 |
7.550 |
-2.003 |
CH2CHCH2CH2CH3 |
1-pentene |
7.660 |
9.650 |
-1.990 |
CH2ClCH2OH |
2-Chloroethanol |
4.895 |
6.880 |
-1.985 |
S |
Sulfur atom |
0.926 |
2.900 |
-1.974 |
C6H5NO2 |
Nitrobenzene |
10.286 |
12.259 |
-1.973 |
CHCCH2CH3 |
1-Butyne |
5.446 |
7.410 |
-1.964 |
Si2H6 |
disilane |
7.454 |
9.410 |
-1.955 |
C4H4O |
Furan |
5.280 |
7.230 |
-1.950 |
C5H10O |
2-Pentanone |
7.980 |
9.930 |
-1.950 |
CH3CH2CH2CN |
Butanenitrile |
6.465 |
8.400 |
-1.935 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.840 |
7.769 |
-1.930 |
NH2CH2CH2CH3 |
1-Propanamine |
5.771 |
7.700 |
-1.929 |
C3H4N2 |
1H-Pyrazole |
5.306 |
7.230 |
-1.924 |
P |
Phosphorus atom |
1.708 |
3.630 |
-1.922 |
CH3CH2SH |
ethanethiol |
5.466 |
7.380 |
-1.914 |
C2H4S |
Thiirane |
5.009 |
6.910 |
-1.901 |
CH3CH2SH |
ethanethiol |
5.484 |
7.380 |
-1.895 |
C5H11N |
Piperidine |
8.441 |
10.320 |
-1.879 |
C3F8 |
perfluoropropane |
4.646 |
6.525 |
-1.878 |
C5H8O |
Cyclopentanone |
7.384 |
9.250 |
-1.866 |
C5H12 |
Pentane |
8.016 |
9.879 |
-1.863 |
AsH3 |
Arsine |
3.610 |
5.468 |
-1.858 |
C4H10O |
Methyl propyl ether |
7.002 |
8.860 |
-1.858 |
C5H11N |
Piperidine |
8.505 |
10.320 |
-1.814 |
C4H4S |
Thiophene |
7.203 |
9.010 |
-1.807 |
C5H10 |
Cyclopentane |
7.364 |
9.170 |
-1.805 |
C3H4N2 |
1H-Imidazole |
5.289 |
7.090 |
-1.801 |
C4H6O2 |
2,3-Butanedione |
6.411 |
8.201 |
-1.789 |
C6H5CN |
phenyl cyanide |
10.207 |
11.981 |
-1.774 |
CH3COCH2CH3 |
2-Butanone |
6.418 |
8.190 |
-1.772 |
C4H2 |
Diacetylene |
5.056 |
6.811 |
-1.755 |
CF3Cl |
Methane, chlorotrifluoro- |
2.911 |
4.650 |
-1.739 |
C3H8O3 |
1,2,3-Propanetriol |
6.121 |
7.860 |
-1.739 |
CH3CCCH3 |
2-Butyne |
5.754 |
7.480 |
-1.727 |
N2O4 |
Dinitrogen tetroxide |
4.770 |
6.495 |
-1.725 |
CHOCH2CH2CH3 |
Butanal |
6.460 |
8.180 |
-1.720 |
CH2CHCHO |
Acrolein |
4.661 |
6.379 |
-1.719 |
C4H10O |
2-Butanol, (.+/-.)- |
6.858 |
8.570 |
-1.711 |
CH3CCH |
propyne |
3.841 |
5.550 |
-1.709 |
C3H7NO |
dimethylformamide |
6.107 |
7.809 |
-1.702 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.181 |
7.880 |
-1.700 |
CHOCHCHCH3 |
2-Butenal |
6.803 |
8.500 |
-1.696 |
Cl |
Chlorine atom |
0.489 |
2.180 |
-1.691 |
C4H10O |
1-Butanol |
6.883 |
8.570 |
-1.687 |
CH2CHCH2CH3 |
1-Butene |
6.149 |
7.830 |
-1.681 |
CH3CH2COOH |
Propanoic Acid |
5.284 |
6.960 |
-1.676 |
C3H8O2 |
Methane, dimethoxy- |
6.058 |
7.700 |
-1.641 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.416 |
8.049 |
-1.634 |
C4H8O2 |
Ethyl acetate |
6.988 |
8.620 |
-1.632 |
CH3Cl |
Methyl chloride |
2.785 |
4.416 |
-1.631 |
C4H10O |
Ethoxy ethane |
7.101 |
8.730 |
-1.629 |
CH2FCl |
fluorochloromethane |
2.886 |
4.509 |
-1.623 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.973 |
9.591 |
-1.617 |
CH3CH2NH2 |
Ethylamine |
4.266 |
5.870 |
-1.604 |
C2H5SC2H5 |
Diethyl sulfide |
8.955 |
10.549 |
-1.595 |
CH3CH2CH2CH3 |
Butane |
6.428 |
8.020 |
-1.592 |
CH3CH(CH3)CH3 |
Isobutane |
6.426 |
8.009 |
-1.584 |
OCS |
Carbonyl sulfide |
3.510 |
5.090 |
-1.580 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.424 |
8.000 |
-1.576 |
H2S |
Hydrogen sulfide |
2.070 |
3.631 |
-1.561 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.322 |
7.880 |
-1.559 |
C3H7ONO |
Propyl nitrite |
6.954 |
8.500 |
-1.546 |
CH2CHCHO |
Acrolein |
4.837 |
6.379 |
-1.542 |
As4 |
Arsenic tetramer |
15.768 |
17.293 |
-1.525 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.448 |
7.969 |
-1.521 |
HCl |
Hydrogen chloride |
1.005 |
2.515 |
-1.509 |
CHF2Cl |
difluorochloromethane |
2.935 |
4.440 |
-1.505 |
C2H6O2 |
1,2-Ethanediol |
4.209 |
5.710 |
-1.501 |
C4H8O2 |
1,4-Dioxane |
6.930 |
8.430 |
-1.500 |
N2H4 |
Hydrazine |
1.975 |
3.460 |
-1.485 |
C4H5N |
(E)-2-Butenenitrile |
6.720 |
8.201 |
-1.480 |
C2F6 |
hexafluoroethane |
3.200 |
4.668 |
-1.468 |
CF3CHF2 |
pentafluoroethane |
3.157 |
4.623 |
-1.467 |
CH3CH2CHO |
Propanal |
4.887 |
6.350 |
-1.463 |
CH2CO |
Ketene |
2.939 |
4.400 |
-1.460 |
PF3 |
Phosphorus trifluoride |
2.960 |
4.414 |
-1.455 |
CH2CHCH3 |
Propene |
4.544 |
5.990 |
-1.446 |
C2H2 |
Acetylene |
2.045 |
3.487 |
-1.442 |
C3H5Cl |
1-Propene, 3-chloro- |
5.964 |
7.400 |
-1.437 |
HCOOC2H5 |
Ethyl formate |
5.446 |
6.880 |
-1.434 |
Ar |
Argon atom |
0.239 |
1.664 |
-1.425 |
C3H7ONO |
Propyl nitrite |
7.079 |
8.500 |
-1.421 |
CH3COOCH3 |
methyl acetate |
5.400 |
6.811 |
-1.411 |
CH3CONH2 |
Acetamide |
4.265 |
5.670 |
-1.405 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.159 |
4.549 |
-1.390 |
SiH4 |
Silane |
3.395 |
4.777 |
-1.383 |
C2H5CN |
ethyl cyanide |
4.868 |
6.240 |
-1.372 |
CH3COCH3 |
Acetone |
4.898 |
6.270 |
-1.371 |
CH3SH |
Methanethiol |
3.823 |
5.186 |
-1.363 |
C3H7OH |
1-Propanol |
5.310 |
6.670 |
-1.359 |
C3H6 |
Cyclopropane |
4.293 |
5.640 |
-1.347 |
CH3COOH |
Acetic acid |
3.814 |
5.149 |
-1.335 |
C3H6O3 |
1,3,5-Trioxane |
5.691 |
7.020 |
-1.328 |
C2H4 |
Ethylene |
2.867 |
4.188 |
-1.320 |
C3H7OH |
1-Propanol |
5.350 |
6.670 |
-1.320 |
CH3OCH3 |
Dimethyl ether |
3.841 |
5.160 |
-1.319 |
GeF4 |
Germanium tetrafluoride |
2.733 |
4.050 |
-1.316 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.354 |
6.670 |
-1.316 |
CH3CH2OH |
Ethanol |
3.797 |
5.112 |
-1.316 |
CH2CCH2 |
allene |
4.390 |
5.690 |
-1.300 |
CHONH2 |
formamide |
2.788 |
4.080 |
-1.292 |
CHONH2 |
formamide |
2.788 |
4.080 |
-1.292 |
C2N2 |
Cyanogen |
3.743 |
5.015 |
-1.272 |
C3F6 |
hexafluoropropene |
4.582 |
5.838 |
-1.257 |
C6F6 |
hexafluorobenzene |
8.337 |
9.580 |
-1.243 |
O3 |
Ozone |
1.841 |
3.079 |
-1.238 |
CH3NO2 |
Methane, nitro- |
3.573 |
4.800 |
-1.227 |
C2H6O2S |
Dimethyl sulfone |
7.181 |
8.401 |
-1.219 |
SeF6 |
Selenium hexafluoride |
4.107 |
5.320 |
-1.213 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.187 |
4.400 |
-1.213 |
CH3OCHO |
methyl formate |
3.849 |
5.050 |
-1.201 |
PH3 |
Phosphine |
3.076 |
4.237 |
-1.161 |
NH3 |
Ammonia |
0.965 |
2.103 |
-1.138 |
GeH4 |
Germane |
3.656 |
4.770 |
-1.114 |
C2H4O |
Ethylene oxide |
3.317 |
4.431 |
-1.113 |
CH3NH2 |
methyl amine |
2.650 |
3.754 |
-1.104 |
CH3NHCH3 |
Dimethylamine |
4.352 |
5.447 |
-1.095 |
B |
Boron atom |
1.944 |
3.030 |
-1.086 |
N(CH3)3 |
Trimethylamine |
5.995 |
7.076 |
-1.081 |
CF4 |
Carbon tetrafluoride |
1.754 |
2.824 |
-1.070 |
CHF3 |
Methane, trifluoro- |
1.735 |
2.801 |
-1.066 |
C3H8 |
Propane |
4.877 |
5.921 |
-1.044 |
NO2 |
Nitrogen dioxide |
1.869 |
2.910 |
-1.042 |
HCOOH |
Formic acid |
2.296 |
3.319 |
-1.023 |
CH2F2 |
Methane, difluoro- |
1.740 |
2.761 |
-1.021 |
B2H6 |
Diborane |
4.123 |
5.115 |
-0.992 |
CH3OH |
Methyl alcohol |
2.226 |
3.210 |
-0.984 |
CH3CN |
Acetonitrile |
3.308 |
4.280 |
-0.971 |
HCOOH |
Formic acid |
2.350 |
3.319 |
-0.970 |
C2H6 |
Ethane |
3.257 |
4.226 |
-0.969 |
N2O |
Nitrous oxide |
2.039 |
2.998 |
-0.959 |
NF3 |
Nitrogen trifluoride |
1.857 |
2.810 |
-0.952 |
BF3 |
Borane, trifluoro- |
1.481 |
2.420 |
-0.939 |
C5H8 |
Spiropentane |
7.116 |
8.049 |
-0.933 |
H2CO |
Formaldehyde |
1.838 |
2.770 |
-0.931 |
HCN |
Hydrogen cyanide |
1.678 |
2.593 |
-0.915 |
C3H2N2 |
Malononitrile |
4.897 |
5.790 |
-0.892 |
C2H6 |
Ethane |
3.337 |
4.226 |
-0.889 |
SiF4 |
Silicon tetrafluoride |
2.449 |
3.319 |
-0.870 |
CH3CHO |
Acetaldehyde |
3.414 |
4.278 |
-0.864 |
C2H5F |
fluoroethane |
3.310 |
4.164 |
-0.854 |
H2O |
Water |
0.652 |
1.501 |
-0.849 |
C5H12 |
Butane, 2-methyl- |
7.948 |
8.770 |
-0.821 |
SO2 |
Sulfur dioxide |
3.081 |
3.882 |
-0.802 |
CH3F |
Methyl fluoride |
1.763 |
2.540 |
-0.777 |
O2 |
Oxygen diatomic |
0.826 |
1.562 |
-0.736 |
CO2 |
Carbon dioxide |
1.772 |
2.507 |
-0.735 |
B3N3H6 |
borazine |
7.292 |
8.000 |
-0.709 |
FCN |
Cyanogen fluoride |
1.871 |
2.550 |
-0.679 |
NO |
Nitric oxide |
1.033 |
1.698 |
-0.665 |
CH4 |
Methane |
1.787 |
2.448 |
-0.661 |
O2 |
Oxygen diatomic |
0.916 |
1.562 |
-0.646 |
F2SO |
Thionyl Fluoride |
3.291 |
3.927 |
-0.635 |
CO |
Carbon monoxide |
1.372 |
1.953 |
-0.581 |
F2 |
Fluorine diatomic |
0.594 |
1.160 |
-0.566 |
HF |
Hydrogen fluoride |
0.283 |
0.800 |
-0.517 |
N2 |
Nitrogen diatomic |
1.196 |
1.710 |
-0.514 |
PF5 |
Phosphorus pentafluoride |
3.137 |
3.650 |
-0.513 |
P4 |
Phosphorus tetramer |
13.151 |
13.589 |
-0.437 |
Be |
Beryllium atom |
5.203 |
5.600 |
-0.397 |
CO |
Carbon monoxide |
1.614 |
1.953 |
-0.339 |
SF6 |
Sulfur Hexafluoride |
4.276 |
4.490 |
-0.214 |
SO3 |
Sulfur trioxide |
4.109 |
4.297 |
-0.188 |
C10H8 |
Azulene |
15.648 |
15.520 |
0.128 |
MgO |
magnesium oxide |
7.423 |
1.750 |
5.673 |
CaO |
Calcium monoxide |
15.203 |
2.841 |
12.363 |