species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.965 |
|
|
ClF3 |
Chlorine trifluoride |
3.220 |
7.483 |
-4.263 |
SiH3Cl |
chlorosilane |
5.210 |
9.113 |
-3.904 |
ClF3 |
Chlorine trifluoride |
3.671 |
7.483 |
-3.812 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.902 |
12.499 |
-3.597 |
C60 |
Buckminsterfullerene |
75.684 |
79.000 |
-3.316 |
TiCl4 |
Titanium tetrachloride |
11.875 |
15.001 |
-3.126 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.965 |
10.000 |
-3.035 |
C6H5Br |
bromobenzene |
11.706 |
14.700 |
-2.994 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.032 |
10.000 |
-2.968 |
Li |
Lithium atom |
21.364 |
24.330 |
-2.966 |
PBr3 |
Phosphorus tribromide |
11.517 |
14.380 |
-2.863 |
CHBr3 |
bromoform |
9.011 |
11.840 |
-2.829 |
CSe2 |
Carbon diselenide |
8.824 |
11.269 |
-2.445 |
CS2 |
Carbon disulfide |
6.313 |
8.749 |
-2.436 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.873 |
11.301 |
-2.427 |
CH2Br2 |
dibromomethane |
6.347 |
8.680 |
-2.333 |
PCl3 |
Phosphorus trichloride |
8.308 |
10.634 |
-2.326 |
HI |
Hydrogen iodide |
3.281 |
5.453 |
-2.172 |
Br2 |
Bromine diatomic |
4.275 |
6.431 |
-2.156 |
AsCl3 |
Arsenous trichloride |
9.231 |
11.370 |
-2.139 |
Cl2CS |
Thiophosgene |
7.487 |
9.573 |
-2.085 |
BCl3 |
Borane, trichloro- |
6.641 |
8.700 |
-2.059 |
C16H10 |
Pyrene |
27.666 |
29.720 |
-2.054 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.236 |
10.260 |
-2.024 |
HCCCl |
Chloroacetylene |
4.064 |
6.070 |
-2.005 |
CH2Cl2 |
Methylene chloride |
4.656 |
6.659 |
-2.003 |
CCl4 |
Carbon tetrachloride |
7.999 |
10.002 |
-2.003 |
N2 |
Nitrogen diatomic |
-0.291 |
1.710 |
-2.001 |
CH2CHCHCH2 |
1,3-Butadiene |
6.882 |
8.881 |
-1.999 |
Cl2 |
Chlorine diatomic |
2.639 |
4.610 |
-1.971 |
CH3I |
methyl iodide |
5.367 |
7.325 |
-1.957 |
C2H3Br |
vinyl bromide |
5.639 |
7.590 |
-1.951 |
BBr3 |
Boron tribromide |
9.406 |
11.351 |
-1.945 |
P |
Phosphorus atom |
1.717 |
3.630 |
-1.913 |
SiCl4 |
Silane, tetrachloro- |
9.356 |
11.269 |
-1.913 |
CFCl3 |
Trichloromonofluoromethane |
6.372 |
8.249 |
-1.877 |
CCl3CHO |
trichloroacetaldehyde |
8.664 |
10.500 |
-1.836 |
CHCl3 |
Chloroform |
6.310 |
8.129 |
-1.820 |
CHFCl2 |
fluorodichloromethane |
4.793 |
6.611 |
-1.818 |
GeCl4 |
Germanium Tetrachloride |
10.693 |
12.490 |
-1.798 |
C5H12O |
1-Pentanol |
9.803 |
11.581 |
-1.777 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.624 |
8.401 |
-1.776 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.261 |
8.030 |
-1.769 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.156 |
17.886 |
-1.730 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.406 |
10.120 |
-1.713 |
CCl2O |
Phosgene |
5.084 |
6.790 |
-1.706 |
CHClCCl2 |
Trichloroethylene |
8.070 |
9.751 |
-1.681 |
BrCN |
Cyanogen bromide |
4.149 |
5.824 |
-1.674 |
CH3Br |
methyl bromide |
3.940 |
5.610 |
-1.670 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.519 |
8.150 |
-1.631 |
HBr |
hydrogen bromide |
2.009 |
3.616 |
-1.607 |
CH3CHBrCH3 |
i-propyl bromide |
7.998 |
9.600 |
-1.602 |
C2H3Cl |
Ethene, chloro- |
4.812 |
6.410 |
-1.599 |
CF2Cl2 |
difluorodichloromethane |
4.794 |
6.370 |
-1.576 |
BeH2 |
beryllium dihydride |
2.769 |
4.340 |
-1.571 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.469 |
8.000 |
-1.531 |
CH2CHCHCH2 |
1,3-Butadiene |
7.361 |
8.881 |
-1.520 |
CF3Br |
Bromotrifluoromethane |
4.139 |
5.650 |
-1.511 |
H2Se |
Hydrogen selenide |
3.295 |
4.770 |
-1.475 |
N2O4 |
Dinitrogen tetroxide |
5.041 |
6.495 |
-1.453 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.378 |
7.830 |
-1.452 |
C2H4S |
Thiirane |
5.460 |
6.910 |
-1.450 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.729 |
8.161 |
-1.431 |
CH3CH2Cl |
Ethyl chloride |
5.174 |
6.590 |
-1.415 |
OCS |
Carbonyl sulfide |
3.700 |
5.090 |
-1.390 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.116 |
6.499 |
-1.383 |
PF3 |
Phosphorus trifluoride |
3.063 |
4.414 |
-1.351 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.150 |
6.499 |
-1.349 |
CH3SCH3 |
Dimethyl sulfide |
6.210 |
7.550 |
-1.340 |
CF3Cl |
Methane, chlorotrifluoro- |
3.324 |
4.650 |
-1.326 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.315 |
15.610 |
-1.295 |
C2H5Br |
Ethyl bromide |
5.998 |
7.280 |
-1.282 |
C6H5CHO |
benzaldehyde |
11.525 |
12.800 |
-1.275 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.727 |
8.000 |
-1.274 |
C6H5OCH3 |
Anisole |
11.839 |
13.100 |
-1.261 |
C5H11Cl |
Pentane, 1-chloro- |
10.741 |
12.000 |
-1.259 |
H2S |
Hydrogen sulfide |
2.393 |
3.631 |
-1.237 |
C10H8 |
naphthalene |
16.164 |
17.400 |
-1.236 |
CH3Cl |
Methyl chloride |
3.182 |
4.416 |
-1.234 |
C5H5N |
Pyridine |
8.281 |
9.493 |
-1.213 |
CH2FCl |
fluorochloromethane |
3.297 |
4.509 |
-1.212 |
As4 |
Arsenic tetramer |
16.088 |
17.293 |
-1.206 |
CH2ClCH2OH |
2-Chloroethanol |
5.681 |
6.880 |
-1.199 |
O3 |
Ozone |
1.891 |
3.079 |
-1.188 |
C6H5F |
Fluorobenzene |
9.015 |
10.200 |
-1.185 |
C3F8 |
perfluoropropane |
5.349 |
6.525 |
-1.175 |
CH3CH2CH2Br |
n-propyl bromide |
7.903 |
9.070 |
-1.167 |
CH3CH2SH |
ethanethiol |
6.216 |
7.380 |
-1.163 |
HCl |
Hydrogen chloride |
1.353 |
2.515 |
-1.161 |
Ar |
Argon atom |
0.524 |
1.664 |
-1.140 |
C6H5OH |
phenol |
9.770 |
10.909 |
-1.139 |
C4H5N |
Pyrrole |
6.805 |
7.940 |
-1.135 |
C3H4N2 |
1H-Pyrazole |
6.119 |
7.230 |
-1.111 |
C4H4O |
Furan |
6.123 |
7.230 |
-1.107 |
C2H6O2S |
Dimethyl sulfone |
7.296 |
8.401 |
-1.105 |
C6H5Cl |
chlorobenzene |
10.773 |
11.861 |
-1.087 |
CHF2Cl |
difluorochloromethane |
3.357 |
4.440 |
-1.083 |
CH3CCH |
propyne |
4.501 |
5.550 |
-1.049 |
C6H4O2 |
parabenzoquinone |
10.181 |
11.229 |
-1.048 |
CH3CH2SH |
ethanethiol |
6.335 |
7.380 |
-1.045 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.687 |
13.729 |
-1.043 |
CH2CO |
Ketene |
3.359 |
4.400 |
-1.040 |
CHCCH2CH3 |
1-Butyne |
6.385 |
7.410 |
-1.025 |
CH3CH2CH2CN |
Butanenitrile |
7.375 |
8.400 |
-1.025 |
C6H5CHCH2 |
Styrene |
13.386 |
14.409 |
-1.023 |
C3H8O2 |
Methane, dimethoxy- |
6.707 |
7.700 |
-0.993 |
C2H2 |
Acetylene |
2.501 |
3.487 |
-0.985 |
C2F6 |
hexafluoroethane |
3.684 |
4.668 |
-0.984 |
CH2CHCHO |
Acrolein |
5.397 |
6.379 |
-0.983 |
C6H6 |
Benzene |
8.977 |
9.959 |
-0.982 |
C5H12 |
Propane, 2,2-dimethyl- |
9.258 |
10.240 |
-0.981 |
AsH3 |
Arsine |
4.489 |
5.468 |
-0.979 |
C2H8N2 |
Ethylenediamine |
6.244 |
7.200 |
-0.956 |
C6H5NH2 |
aniline |
10.631 |
11.581 |
-0.950 |
CF3CHF2 |
pentafluoroethane |
3.683 |
4.623 |
-0.940 |
C3H4N2 |
1H-Imidazole |
6.152 |
7.090 |
-0.938 |
NO2 |
Nitrogen dioxide |
1.980 |
2.910 |
-0.931 |
SO2 |
Sulfur dioxide |
2.959 |
3.882 |
-0.923 |
C6H12 |
Cyclohexane |
10.090 |
11.000 |
-0.909 |
C4H4S |
Thiophene |
8.102 |
9.010 |
-0.908 |
CH3SH |
Methanethiol |
4.281 |
5.186 |
-0.905 |
N2H4 |
Hydrazine |
2.576 |
3.460 |
-0.884 |
C2N2 |
Cyanogen |
4.143 |
5.015 |
-0.872 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.009 |
9.879 |
-0.870 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.684 |
4.549 |
-0.866 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.908 |
7.769 |
-0.861 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.151 |
8.000 |
-0.850 |
NH2CH2CH2CH3 |
1-Propanamine |
6.857 |
7.700 |
-0.843 |
CH3CH2COOH |
Propanoic Acid |
6.121 |
6.960 |
-0.840 |
CH2CHCHO |
Acrolein |
5.541 |
6.379 |
-0.838 |
SF6 |
Sulfur Hexafluoride |
3.653 |
4.490 |
-0.837 |
C2H4 |
Ethylene |
3.357 |
4.188 |
-0.831 |
NF3 |
Nitrogen trifluoride |
1.982 |
2.810 |
-0.827 |
C6H5CH3 |
toluene |
11.036 |
11.861 |
-0.825 |
N2O |
Nitrous oxide |
2.176 |
2.998 |
-0.822 |
C5H8O |
Cyclopentanone |
8.429 |
9.250 |
-0.821 |
CH3CCCH3 |
2-Butyne |
6.661 |
7.480 |
-0.819 |
C4H2 |
Diacetylene |
5.992 |
6.811 |
-0.818 |
CH3NO2 |
Methane, nitro- |
3.990 |
4.800 |
-0.809 |
C2H6O2 |
1,2-Ethanediol |
4.901 |
5.710 |
-0.809 |
C5H10 |
2-Pentene, (E)- |
9.031 |
9.839 |
-0.809 |
C6H12 |
hex-1-ene |
10.848 |
11.650 |
-0.802 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.168 |
7.969 |
-0.802 |
C6H15N |
triethylamine |
12.580 |
13.380 |
-0.800 |
C6H10 |
1-Hexyne |
10.101 |
10.900 |
-0.800 |
CF4 |
Carbon tetrafluoride |
2.031 |
2.824 |
-0.793 |
C4H6O2 |
2,3-Butanedione |
7.413 |
8.201 |
-0.787 |
C6H5NO2 |
Nitrobenzene |
11.477 |
12.259 |
-0.782 |
C3H7NO |
dimethylformamide |
7.030 |
7.809 |
-0.779 |
C5H10O |
3-Pentanone |
9.153 |
9.930 |
-0.776 |
C6H12 |
Cyclohexane |
10.231 |
11.000 |
-0.769 |
CH2CHCH2CH2CH3 |
1-pentene |
8.882 |
9.650 |
-0.767 |
CH3COCH2CH3 |
2-Butanone |
7.426 |
8.190 |
-0.764 |
SO3 |
Sulfur trioxide |
3.534 |
4.297 |
-0.763 |
CH3COOH |
Acetic acid |
4.388 |
5.149 |
-0.761 |
F2SO |
Thionyl Fluoride |
3.169 |
3.927 |
-0.758 |
CHOCHCHCH3 |
2-Butenal |
7.747 |
8.500 |
-0.753 |
CH3CH2NH2 |
Ethylamine |
5.118 |
5.870 |
-0.751 |
C5H10 |
Cyclopentane |
8.420 |
9.170 |
-0.750 |
CHF3 |
Methane, trifluoro- |
2.051 |
2.801 |
-0.750 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.139 |
7.880 |
-0.742 |
P4 |
Phosphorus tetramer |
12.850 |
13.589 |
-0.738 |
C4H10O |
Methyl propyl ether |
8.122 |
8.860 |
-0.738 |
B |
Boron atom |
2.292 |
3.030 |
-0.738 |
SiF4 |
Silicon tetrafluoride |
2.584 |
3.319 |
-0.735 |
C9H20 |
Nonane |
16.637 |
17.370 |
-0.734 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.334 |
8.049 |
-0.716 |
CH2F2 |
Methane, difluoro- |
2.048 |
2.761 |
-0.713 |
CHONH2 |
formamide |
3.368 |
4.080 |
-0.712 |
CHONH2 |
formamide |
3.368 |
4.080 |
-0.711 |
C2H4O |
Ethylene oxide |
3.721 |
4.431 |
-0.709 |
C3H6 |
Cyclopropane |
4.933 |
5.640 |
-0.707 |
CH2CHCH3 |
Propene |
5.283 |
5.990 |
-0.707 |
Si2H6 |
disilane |
8.704 |
9.410 |
-0.706 |
CHOCH2CH2CH3 |
Butanal |
7.477 |
8.180 |
-0.702 |
C2H5CN |
ethyl cyanide |
5.539 |
6.240 |
-0.701 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.702 |
4.400 |
-0.698 |
C3H8O3 |
1,2,3-Propanetriol |
7.167 |
7.860 |
-0.692 |
C5H10O |
2-Pentanone |
9.241 |
9.930 |
-0.689 |
CH3OCH3 |
Dimethyl ether |
4.471 |
5.160 |
-0.689 |
Na |
Sodium atom |
23.426 |
24.110 |
-0.683 |
CH3CH2OH |
Ethanol |
4.430 |
5.112 |
-0.682 |
CH2CHCH2CH3 |
1-Butene |
7.150 |
7.830 |
-0.680 |
SeF6 |
Selenium hexafluoride |
4.640 |
5.320 |
-0.680 |
CH3OCHO |
methyl formate |
4.376 |
5.050 |
-0.674 |
SiH4 |
Silane |
4.110 |
4.777 |
-0.668 |
CH3CH2CHO |
Propanal |
5.684 |
6.350 |
-0.665 |
HCN |
Hydrogen cyanide |
1.933 |
2.593 |
-0.661 |
C5H12O |
Propane, 1-ethoxy- |
10.021 |
10.680 |
-0.659 |
CH2CHCH2CH2CH3 |
1-pentene |
8.996 |
9.650 |
-0.654 |
GeF4 |
Germanium tetrafluoride |
3.404 |
4.050 |
-0.645 |
HCOOC2H5 |
Ethyl formate |
6.242 |
6.880 |
-0.638 |
CH3COOCH3 |
methyl acetate |
6.175 |
6.811 |
-0.635 |
NH3 |
Ammonia |
1.468 |
2.103 |
-0.635 |
H2CO |
Formaldehyde |
2.137 |
2.770 |
-0.633 |
C5H11N |
Piperidine |
9.687 |
10.320 |
-0.633 |
HCOOH |
Formic acid |
2.687 |
3.319 |
-0.633 |
CH3CONH2 |
Acetamide |
5.041 |
5.670 |
-0.629 |
CH2CCH2 |
allene |
5.064 |
5.690 |
-0.626 |
PF5 |
Phosphorus pentafluoride |
3.032 |
3.650 |
-0.618 |
C5H12 |
Pentane |
9.265 |
9.879 |
-0.614 |
C3H5Cl |
1-Propene, 3-chloro- |
6.792 |
7.400 |
-0.608 |
CH3OH |
Methyl alcohol |
2.607 |
3.210 |
-0.603 |
C3F6 |
hexafluoropropene |
5.239 |
5.838 |
-0.600 |
C10H22 |
Decane |
18.501 |
19.100 |
-0.598 |
H2O |
Water |
0.908 |
1.501 |
-0.593 |
O2 |
Oxygen diatomic |
0.972 |
1.562 |
-0.590 |
BF3 |
Borane, trifluoro- |
1.833 |
2.420 |
-0.586 |
PH3 |
Phosphine |
3.656 |
4.237 |
-0.580 |
HCOOH |
Formic acid |
2.740 |
3.319 |
-0.579 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.302 |
7.880 |
-0.578 |
C4H10O |
1-Butanol |
7.991 |
8.570 |
-0.578 |
CO2 |
Carbon dioxide |
1.931 |
2.507 |
-0.576 |
C4H5N |
(E)-2-Butenenitrile |
7.626 |
8.201 |
-0.575 |
C4H8O2 |
Ethyl acetate |
8.046 |
8.620 |
-0.574 |
NO |
Nitric oxide |
1.125 |
1.698 |
-0.573 |
C3H6O3 |
1,3,5-Trioxane |
6.456 |
7.020 |
-0.563 |
CH3CH2CH2CH3 |
Butane |
7.461 |
8.020 |
-0.559 |
C4H10O |
2-Butanol, (.+/-.)- |
8.014 |
8.570 |
-0.555 |
CH3COCH3 |
Acetone |
5.715 |
6.270 |
-0.555 |
C5H11N |
Piperidine |
9.767 |
10.320 |
-0.552 |
CH3NH2 |
methyl amine |
3.208 |
3.754 |
-0.545 |
C6H14 |
Hexane |
11.091 |
11.630 |
-0.539 |
CH3CH(CH3)CH3 |
Isobutane |
7.475 |
8.009 |
-0.535 |
CH3CN |
Acetonitrile |
3.757 |
4.280 |
-0.523 |
C3H7ONO |
Propyl nitrite |
7.981 |
8.500 |
-0.519 |
C4H10O |
Ethoxy ethane |
8.214 |
8.730 |
-0.516 |
F2 |
Fluorine diatomic |
0.655 |
1.160 |
-0.505 |
C3H7OC3H7 |
di-n-propyl ether |
11.715 |
12.219 |
-0.504 |
C4H8O2 |
1,4-Dioxane |
7.937 |
8.430 |
-0.493 |
C3H7OH |
1-Propanol |
6.178 |
6.670 |
-0.492 |
CH3F |
Methyl fluoride |
2.057 |
2.540 |
-0.483 |
C3H7OH |
1-Propanol |
6.191 |
6.670 |
-0.478 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.116 |
9.591 |
-0.475 |
C8H18 |
Octane |
14.778 |
15.239 |
-0.462 |
C6H5CN |
phenyl cyanide |
11.538 |
11.981 |
-0.443 |
C3H7ONO |
Propyl nitrite |
8.064 |
8.500 |
-0.436 |
C2H6 |
Ethane |
3.792 |
4.226 |
-0.434 |
C2H5SC2H5 |
Diethyl sulfide |
10.137 |
10.549 |
-0.412 |
CO |
Carbon monoxide |
1.542 |
1.953 |
-0.411 |
N2 |
Nitrogen diatomic |
1.303 |
1.710 |
-0.407 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.269 |
6.670 |
-0.401 |
C3H7OC3H7 |
di-n-propyl ether |
11.839 |
12.219 |
-0.381 |
HF |
Hydrogen fluoride |
0.423 |
0.800 |
-0.377 |
CH3NHCH3 |
Dimethylamine |
5.088 |
5.447 |
-0.359 |
C2H6 |
Ethane |
3.868 |
4.226 |
-0.358 |
CH4 |
Methane |
2.092 |
2.448 |
-0.356 |
HD |
Deuterium hydride |
0.459 |
0.791 |
-0.332 |
H2 |
Hydrogen diatomic |
0.459 |
0.787 |
-0.328 |
C10H16 |
adamantane |
15.605 |
15.930 |
-0.325 |
D2 |
Deuterium diatomic |
0.459 |
0.783 |
-0.324 |
C2H5F |
fluoroethane |
3.844 |
4.164 |
-0.320 |
C3H2N2 |
Malononitrile |
5.480 |
5.790 |
-0.310 |
B2H6 |
Diborane |
4.811 |
5.115 |
-0.304 |
CH3CHO |
Acetaldehyde |
4.009 |
4.278 |
-0.269 |
C3H8 |
Propane |
5.669 |
5.921 |
-0.253 |
CO |
Carbon monoxide |
1.742 |
1.953 |
-0.211 |
C6F6 |
hexafluorobenzene |
9.391 |
9.580 |
-0.189 |
H2+ |
Hydrogen cation |
0.339 |
0.469 |
-0.131 |
N(CH3)3 |
Trimethylamine |
7.002 |
7.076 |
-0.073 |
GeH4 |
Germane |
4.748 |
4.770 |
-0.022 |
C5H8 |
Spiropentane |
8.142 |
8.049 |
0.093 |
C12H10 |
biphenyl |
19.744 |
19.640 |
0.104 |
C5H12 |
Butane, 2-methyl- |
9.212 |
8.770 |
0.443 |
Be |
Beryllium atom |
6.165 |
5.600 |
0.565 |
C24H12 |
Coronene |
43.090 |
42.499 |
0.590 |
B3N3H6 |
borazine |
8.648 |
8.000 |
0.648 |
C10H8 |
Azulene |
17.546 |
15.520 |
2.026 |
CaO |
Calcium monoxide |
7.447 |
2.841 |
4.606 |
MgO |
magnesium oxide |
7.017 |
1.750 |
5.267 |