species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.086 |
|
|
C60 |
Buckminsterfullerene |
68.966 |
79.000 |
-10.034 |
SiH3Cl |
chlorosilane |
4.483 |
9.113 |
-4.630 |
C16H10 |
Pyrene |
25.127 |
29.720 |
-4.593 |
ClF3 |
Chlorine trifluoride |
2.982 |
7.483 |
-4.501 |
ClF3 |
Chlorine trifluoride |
3.516 |
7.483 |
-3.968 |
C14H10 |
Anthracene |
22.761 |
26.700 |
-3.938 |
C6H5Br |
bromobenzene |
10.804 |
14.700 |
-3.896 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.009 |
17.886 |
-3.876 |
Li |
Lithium atom |
20.560 |
24.330 |
-3.770 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.235 |
10.000 |
-3.765 |
TiCl4 |
Titanium tetrachloride |
11.299 |
15.001 |
-3.702 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.301 |
10.000 |
-3.699 |
C24H12 |
Coronene |
39.068 |
42.499 |
-3.432 |
PBr3 |
Phosphorus tribromide |
10.971 |
14.380 |
-3.409 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.607 |
15.610 |
-3.003 |
GeCl4 |
Germanium Tetrachloride |
9.492 |
12.490 |
-2.998 |
CHBr3 |
bromoform |
8.851 |
11.840 |
-2.989 |
CSe2 |
Carbon diselenide |
8.324 |
11.269 |
-2.945 |
AsCl3 |
Arsenous trichloride |
8.480 |
11.370 |
-2.890 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.419 |
10.260 |
-2.841 |
C10H8 |
naphthalene |
14.612 |
17.400 |
-2.787 |
BCl3 |
Borane, trichloro- |
5.918 |
8.700 |
-2.782 |
CH2CHCHCH2 |
1,3-Butadiene |
6.115 |
8.881 |
-2.766 |
CCl3CHO |
trichloroacetaldehyde |
7.774 |
10.500 |
-2.727 |
C10H22 |
Decane |
16.396 |
19.100 |
-2.703 |
CCl4 |
Carbon tetrachloride |
7.324 |
10.002 |
-2.678 |
C9H20 |
Nonane |
14.745 |
17.370 |
-2.625 |
Cl2CS |
Thiophosgene |
6.961 |
9.573 |
-2.612 |
CS2 |
Carbon disulfide |
6.219 |
8.749 |
-2.530 |
C6H5OCH3 |
Anisole |
10.612 |
13.100 |
-2.488 |
C6H15N |
triethylamine |
10.906 |
13.380 |
-2.473 |
As4 |
Arsenic tetramer |
14.833 |
17.293 |
-2.461 |
C6H5CHO |
benzaldehyde |
10.390 |
12.800 |
-2.410 |
C6H5CHCH2 |
Styrene |
12.023 |
14.409 |
-2.387 |
BBr3 |
Boron tribromide |
8.984 |
11.351 |
-2.367 |
HCCCl |
Chloroacetylene |
3.716 |
6.070 |
-2.353 |
CH2Br2 |
dibromomethane |
6.335 |
8.680 |
-2.345 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.072 |
8.401 |
-2.328 |
CH2Cl2 |
Methylene chloride |
4.333 |
6.659 |
-2.327 |
CHCl3 |
Chloroform |
5.803 |
8.129 |
-2.326 |
CH3CHBrCH3 |
i-propyl bromide |
7.300 |
9.600 |
-2.300 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.487 |
13.729 |
-2.242 |
C2H3Br |
vinyl bromide |
5.362 |
7.590 |
-2.228 |
C8H18 |
Octane |
13.101 |
15.239 |
-2.139 |
C6H5Cl |
chlorobenzene |
9.741 |
11.861 |
-2.119 |
C6H5OH |
phenol |
8.793 |
10.909 |
-2.116 |
CHFCl2 |
fluorodichloromethane |
4.495 |
6.611 |
-2.116 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.892 |
8.000 |
-2.109 |
C6H5F |
Fluorobenzene |
8.162 |
10.200 |
-2.038 |
BeH2 |
beryllium dihydride |
2.309 |
4.340 |
-2.031 |
C6H12 |
hex-1-ene |
9.624 |
11.650 |
-2.026 |
Si2H6 |
disilane |
7.395 |
9.410 |
-2.015 |
C6H12 |
Cyclohexane |
9.021 |
11.000 |
-1.979 |
C2H6O2S |
Dimethyl sulfone |
6.430 |
8.401 |
-1.971 |
C6H4O2 |
parabenzoquinone |
9.290 |
11.229 |
-1.939 |
Cl2 |
Chlorine diatomic |
2.672 |
4.610 |
-1.938 |
C6H5CH3 |
toluene |
9.923 |
11.861 |
-1.937 |
C7H16 |
heptane |
11.457 |
13.371 |
-1.914 |
C10H16 |
adamantane |
14.029 |
15.930 |
-1.901 |
CH3SCH3 |
Dimethyl sulfide |
5.650 |
7.550 |
-1.900 |
C12H10 |
biphenyl |
17.743 |
19.640 |
-1.897 |
C4H5N |
Pyrrole |
6.054 |
7.940 |
-1.886 |
C6H10O |
cyclohexanone |
9.188 |
11.061 |
-1.872 |
C6H6 |
Benzene |
8.091 |
9.959 |
-1.869 |
C3H7OC3H7 |
di-n-propyl ether |
10.352 |
12.219 |
-1.867 |
N2O4 |
Dinitrogen tetroxide |
4.656 |
6.495 |
-1.839 |
C2H4S |
Thiirane |
5.073 |
6.910 |
-1.837 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.678 |
6.499 |
-1.822 |
CH3CH2SH |
ethanethiol |
5.571 |
7.380 |
-1.809 |
CF2Cl2 |
difluorodichloromethane |
4.565 |
6.370 |
-1.806 |
P |
Phosphorus atom |
1.840 |
3.630 |
-1.790 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.710 |
6.499 |
-1.789 |
C5H10O |
3-Pentanone |
8.145 |
9.930 |
-1.785 |
C2H8N2 |
Ethylenediamine |
5.421 |
7.200 |
-1.779 |
CH3CH2SH |
ethanethiol |
5.605 |
7.380 |
-1.774 |
C3H7OC3H7 |
di-n-propyl ether |
10.451 |
12.219 |
-1.769 |
CH2CHCH2CH2CH3 |
1-pentene |
7.886 |
9.650 |
-1.764 |
CH3CH2CH2Br |
n-propyl bromide |
7.310 |
9.070 |
-1.760 |
CHCCH2CH3 |
1-Butyne |
5.660 |
7.410 |
-1.750 |
CH3CH2CH2CN |
Butanenitrile |
6.651 |
8.400 |
-1.749 |
CH2ClCH2OH |
2-Chloroethanol |
5.135 |
6.880 |
-1.746 |
C3H8O2 |
Methane, dimethoxy- |
5.958 |
7.700 |
-1.742 |
Br2 |
Bromine diatomic |
4.691 |
6.431 |
-1.740 |
C4H4O |
Furan |
5.494 |
7.230 |
-1.736 |
C5H11N |
Piperidine |
8.594 |
10.320 |
-1.726 |
BrCN |
Cyanogen bromide |
4.106 |
5.824 |
-1.718 |
H2Se |
Hydrogen selenide |
3.053 |
4.770 |
-1.717 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.269 |
7.969 |
-1.700 |
NH2CH2CH2CH3 |
1-Propanamine |
6.018 |
7.700 |
-1.682 |
C5H8O |
Cyclopentanone |
7.569 |
9.250 |
-1.681 |
C4H10O |
Methyl propyl ether |
7.184 |
8.860 |
-1.676 |
C5H11N |
Piperidine |
8.645 |
10.320 |
-1.674 |
CH2CHCH2CH2CH3 |
1-pentene |
7.982 |
9.650 |
-1.668 |
CH3Br |
methyl bromide |
3.948 |
5.610 |
-1.662 |
C5H10 |
Cyclopentane |
7.520 |
9.170 |
-1.650 |
C2H5Br |
Ethyl bromide |
5.650 |
7.280 |
-1.631 |
C3H4N2 |
1H-Imidazole |
5.484 |
7.090 |
-1.606 |
CH3COCH2CH3 |
2-Butanone |
6.586 |
8.190 |
-1.604 |
C4H6O2 |
2,3-Butanedione |
6.631 |
8.201 |
-1.569 |
CH2CHCHO |
Acrolein |
4.830 |
6.379 |
-1.549 |
AsH3 |
Arsine |
3.925 |
5.468 |
-1.543 |
CH3CCH |
propyne |
4.010 |
5.550 |
-1.540 |
C3H7NO |
dimethylformamide |
6.283 |
7.809 |
-1.527 |
C4H2 |
Diacetylene |
5.295 |
6.811 |
-1.516 |
CH3CH2COOH |
Propanoic Acid |
5.451 |
6.960 |
-1.509 |
C6H5CN |
phenyl cyanide |
10.476 |
11.981 |
-1.505 |
CH2CHCH2CH3 |
1-Butene |
6.343 |
7.830 |
-1.487 |
CF3Br |
Bromotrifluoromethane |
4.168 |
5.650 |
-1.482 |
C4H10O |
1-Butanol |
7.090 |
8.570 |
-1.480 |
C3F8 |
perfluoropropane |
5.061 |
6.525 |
-1.463 |
C4H8O2 |
Ethyl acetate |
7.161 |
8.620 |
-1.459 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.599 |
8.049 |
-1.450 |
H2S |
Hydrogen sulfide |
2.193 |
3.631 |
-1.438 |
C3H7ONO |
Propyl nitrite |
7.066 |
8.500 |
-1.434 |
CH3CH(CH3)CH3 |
Isobutane |
6.577 |
8.009 |
-1.432 |
OCS |
Carbonyl sulfide |
3.658 |
5.090 |
-1.432 |
CF3Cl |
Methane, chlorotrifluoro- |
3.220 |
4.650 |
-1.430 |
CH3Cl |
Methyl chloride |
2.990 |
4.416 |
-1.426 |
HBr |
hydrogen bromide |
2.207 |
3.616 |
-1.409 |
CH3CH2CH2CH3 |
Butane |
6.612 |
8.020 |
-1.408 |
CH2CHCHO |
Acrolein |
4.981 |
6.379 |
-1.398 |
CH2FCl |
fluorochloromethane |
3.123 |
4.509 |
-1.386 |
SiH4 |
Silane |
3.396 |
4.777 |
-1.382 |
CH2CO |
Ketene |
3.043 |
4.400 |
-1.357 |
C3H7ONO |
Propyl nitrite |
7.144 |
8.500 |
-1.356 |
Cl |
Chlorine atom |
0.831 |
2.180 |
-1.349 |
C2H2 |
Acetylene |
2.181 |
3.487 |
-1.306 |
C3H5Cl |
1-Propene, 3-chloro- |
6.095 |
7.400 |
-1.305 |
HCOOC2H5 |
Ethyl formate |
5.590 |
6.880 |
-1.290 |
CH3CH2CHO |
Propanal |
5.061 |
6.350 |
-1.289 |
CH2CHCH3 |
Propene |
4.704 |
5.990 |
-1.285 |
SeF6 |
Selenium hexafluoride |
4.041 |
5.320 |
-1.279 |
CH3SH |
Methanethiol |
3.922 |
5.186 |
-1.264 |
HCl |
Hydrogen chloride |
1.269 |
2.515 |
-1.246 |
CHF2Cl |
difluorochloromethane |
3.202 |
4.440 |
-1.238 |
C3H6O3 |
1,3,5-Trioxane |
5.799 |
7.020 |
-1.221 |
C2H5CN |
ethyl cyanide |
5.021 |
6.240 |
-1.219 |
CH3COCH3 |
Acetone |
5.051 |
6.270 |
-1.218 |
C3H6 |
Cyclopropane |
4.427 |
5.640 |
-1.213 |
N2H4 |
Hydrazine |
2.250 |
3.460 |
-1.210 |
C2H4 |
Ethylene |
2.990 |
4.188 |
-1.198 |
CH3OCH3 |
Dimethyl ether |
3.973 |
5.160 |
-1.187 |
C3H7OH |
1-Propanol |
5.490 |
6.670 |
-1.180 |
C3H7OH |
1-Propanol |
5.498 |
6.670 |
-1.172 |
CH3CH2OH |
Ethanol |
3.942 |
5.112 |
-1.171 |
C2N2 |
Cyanogen |
3.852 |
5.015 |
-1.162 |
C2F6 |
hexafluoroethane |
3.518 |
4.668 |
-1.150 |
O3 |
Ozone |
1.935 |
3.079 |
-1.145 |
PH3 |
Phosphine |
3.094 |
4.237 |
-1.143 |
CHONH2 |
formamide |
2.937 |
4.080 |
-1.143 |
CHONH2 |
formamide |
2.937 |
4.080 |
-1.143 |
CH2CCH2 |
allene |
4.550 |
5.690 |
-1.140 |
CF3CHF2 |
pentafluoroethane |
3.494 |
4.623 |
-1.129 |
CH3NO2 |
Methane, nitro- |
3.693 |
4.800 |
-1.106 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.471 |
4.549 |
-1.078 |
Ar |
Argon atom |
0.604 |
1.664 |
-1.060 |
SO2 |
Sulfur dioxide |
2.844 |
3.882 |
-1.038 |
C2H4O |
Ethylene oxide |
3.397 |
4.431 |
-1.034 |
SF6 |
Sulfur Hexafluoride |
3.485 |
4.490 |
-1.005 |
B |
Boron atom |
2.029 |
3.030 |
-1.001 |
SO3 |
Sulfur trioxide |
3.299 |
4.297 |
-0.998 |
F2SO |
Thionyl Fluoride |
2.988 |
3.927 |
-0.939 |
NO2 |
Nitrogen dioxide |
1.976 |
2.910 |
-0.934 |
HCOOH |
Formic acid |
2.405 |
3.319 |
-0.915 |
B2H6 |
Diborane |
4.205 |
5.115 |
-0.911 |
C3F6 |
hexafluoropropene |
4.930 |
5.838 |
-0.908 |
CH3NH2 |
methyl amine |
2.851 |
3.754 |
-0.902 |
GeF4 |
Germanium tetrafluoride |
3.148 |
4.050 |
-0.902 |
C3H8 |
Propane |
5.026 |
5.921 |
-0.895 |
N2O |
Nitrous oxide |
2.122 |
2.998 |
-0.876 |
HCOOH |
Formic acid |
2.450 |
3.319 |
-0.869 |
NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.864 |
NH3 |
Ammonia |
1.243 |
2.103 |
-0.860 |
CH3OH |
Methyl alcohol |
2.350 |
3.210 |
-0.859 |
CH3CN |
Acetonitrile |
3.429 |
4.280 |
-0.851 |
C2H6 |
Ethane |
3.383 |
4.226 |
-0.843 |
HCN |
Hydrogen cyanide |
1.757 |
2.593 |
-0.837 |
C6F6 |
hexafluorobenzene |
8.752 |
9.580 |
-0.828 |
CHF3 |
Methane, trifluoro- |
1.976 |
2.801 |
-0.825 |
H2CO |
Formaldehyde |
1.956 |
2.770 |
-0.814 |
CH2F2 |
Methane, difluoro- |
1.955 |
2.761 |
-0.806 |
C2H6 |
Ethane |
3.454 |
4.226 |
-0.772 |
C3H2N2 |
Malononitrile |
5.044 |
5.790 |
-0.746 |
CH3CHO |
Acetaldehyde |
3.544 |
4.278 |
-0.734 |
H2O |
Water |
0.774 |
1.501 |
-0.727 |
PF5 |
Phosphorus pentafluoride |
2.924 |
3.650 |
-0.726 |
C2H5F |
fluoroethane |
3.481 |
4.164 |
-0.683 |
CO2 |
Carbon dioxide |
1.841 |
2.507 |
-0.666 |
CH3F |
Methyl fluoride |
1.925 |
2.540 |
-0.615 |
O2 |
Oxygen diatomic |
0.965 |
1.562 |
-0.596 |
FCN |
Cyanogen fluoride |
1.955 |
2.550 |
-0.595 |
GeH4 |
Germane |
4.190 |
4.770 |
-0.580 |
CH4 |
Methane |
1.877 |
2.448 |
-0.571 |
NO |
Nitric oxide |
1.128 |
1.698 |
-0.571 |
CO |
Carbon monoxide |
1.414 |
1.953 |
-0.539 |
O2 |
Oxygen diatomic |
1.036 |
1.562 |
-0.526 |
B3N3H6 |
borazine |
7.480 |
8.000 |
-0.520 |
N2 |
Nitrogen diatomic |
1.269 |
1.710 |
-0.441 |
HD |
Deuterium hydride |
0.374 |
0.791 |
-0.416 |
H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.413 |
CO |
Carbon monoxide |
1.544 |
1.953 |
-0.409 |
D2 |
Deuterium diatomic |
0.374 |
0.783 |
-0.409 |
F2 |
Fluorine diatomic |
0.776 |
1.160 |
-0.384 |
HF |
Hydrogen fluoride |
0.423 |
0.800 |
-0.377 |
Ne |
Neon atom |
0.183 |
0.381 |
-0.198 |
Be |
Beryllium atom |
5.418 |
5.600 |
-0.182 |
H2+ |
Hydrogen cation |
0.307 |
0.469 |
-0.163 |
N2 |
Nitrogen diatomic |
2.237 |
1.710 |
0.527 |
C10H8 |
Azulene |
16.050 |
15.520 |
0.530 |
Na |
Sodium atom |
24.674 |
24.110 |
0.565 |
CaO |
Calcium monoxide |
12.674 |
2.841 |
9.833 |