species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.483 |
|
|
C60 |
Buckminsterfullerene |
64.382 |
79.000 |
-14.618 |
C16H10 |
Pyrene |
23.400 |
29.720 |
-6.320 |
C24H12 |
Coronene |
36.607 |
42.499 |
-5.892 |
C14H10 |
Anthracene |
21.133 |
26.700 |
-5.567 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
7.396 |
12.499 |
-5.104 |
ClF3 |
Chlorine trifluoride |
2.480 |
7.483 |
-5.003 |
SiH3Cl |
chlorosilane |
4.275 |
9.113 |
-4.838 |
C6H5Br |
bromobenzene |
9.891 |
14.700 |
-4.809 |
ClF3 |
Chlorine trifluoride |
2.957 |
7.483 |
-4.526 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.473 |
17.886 |
-4.412 |
PBr3 |
Phosphorus tribromide |
10.005 |
14.380 |
-4.375 |
TiCl4 |
Titanium tetrachloride |
10.822 |
15.001 |
-4.179 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.854 |
10.000 |
-4.146 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
5.930 |
10.000 |
-4.070 |
C10H8 |
naphthalene |
13.468 |
17.400 |
-3.932 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.729 |
15.610 |
-3.880 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
7.462 |
11.301 |
-3.838 |
CHBr3 |
bromoform |
8.030 |
11.840 |
-3.810 |
C10H22 |
Decane |
15.353 |
19.100 |
-3.746 |
C9H20 |
Nonane |
13.800 |
17.370 |
-3.570 |
C5H12O |
1-Pentanol |
8.111 |
11.581 |
-3.470 |
PCl3 |
Phosphorus trichloride |
7.201 |
10.634 |
-3.433 |
C6H5CHCH2 |
Styrene |
10.989 |
14.409 |
-3.421 |
SiCl4 |
Silane, tetrachloro- |
7.867 |
11.269 |
-3.402 |
C12H10 |
biphenyl |
16.256 |
19.640 |
-3.384 |
C6H5CHO |
benzaldehyde |
9.438 |
12.800 |
-3.362 |
GeCl4 |
Germanium Tetrachloride |
9.145 |
12.490 |
-3.346 |
C6H5OCH3 |
Anisole |
9.778 |
13.100 |
-3.322 |
CH2CHCHCH2 |
1,3-Butadiene |
5.566 |
8.881 |
-3.315 |
CSe2 |
Carbon diselenide |
7.965 |
11.269 |
-3.305 |
AsCl3 |
Arsenous trichloride |
8.131 |
11.370 |
-3.239 |
C6H15N |
triethylamine |
10.161 |
13.380 |
-3.219 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.115 |
10.260 |
-3.145 |
CCl3CHO |
trichloroacetaldehyde |
7.379 |
10.500 |
-3.122 |
BBr3 |
Boron tribromide |
8.297 |
11.351 |
-3.054 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.721 |
13.729 |
-3.008 |
C5H11Cl |
Pentane, 1-chloro- |
9.012 |
12.000 |
-2.988 |
C8H18 |
Octane |
12.254 |
15.239 |
-2.985 |
C6H5NH2 |
aniline |
8.615 |
11.581 |
-2.965 |
CH2Br2 |
dibromomethane |
5.725 |
8.680 |
-2.955 |
BCl3 |
Borane, trichloro- |
5.770 |
8.700 |
-2.930 |
C6H5OH |
phenol |
8.001 |
10.909 |
-2.908 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.214 |
10.120 |
-2.905 |
CH3CHBrCH3 |
i-propyl bromide |
6.696 |
9.600 |
-2.904 |
CH2CHCHCH2 |
1,3-Butadiene |
6.000 |
8.881 |
-2.881 |
C6H5Cl |
chlorobenzene |
9.000 |
11.861 |
-2.861 |
CCl4 |
Carbon tetrachloride |
7.148 |
10.002 |
-2.854 |
Cl2CS |
Thiophosgene |
6.730 |
9.573 |
-2.842 |
C6H5F |
Fluorobenzene |
7.379 |
10.200 |
-2.821 |
CS2 |
Carbon disulfide |
5.946 |
8.749 |
-2.802 |
C6H4O2 |
parabenzoquinone |
8.429 |
11.229 |
-2.801 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.605 |
8.401 |
-2.795 |
C6H5CH3 |
toluene |
9.102 |
11.861 |
-2.758 |
As4 |
Arsenic tetramer |
14.560 |
17.293 |
-2.733 |
C2H3Br |
vinyl bromide |
4.864 |
7.590 |
-2.726 |
C5H12 |
Propane, 2,2-dimethyl- |
7.521 |
10.240 |
-2.719 |
C6H5NO2 |
Nitrobenzene |
9.547 |
12.259 |
-2.712 |
C6H12 |
hex-1-ene |
8.940 |
11.650 |
-2.710 |
C5H5N |
Pyridine |
6.786 |
9.493 |
-2.707 |
C10H16 |
adamantane |
13.224 |
15.930 |
-2.706 |
HCCCl |
Chloroacetylene |
3.382 |
6.070 |
-2.687 |
CHClCCl2 |
Trichloroethylene |
7.080 |
9.751 |
-2.670 |
C7H16 |
heptane |
10.708 |
13.371 |
-2.662 |
C2H6O2S |
Dimethyl sulfone |
5.753 |
8.401 |
-2.648 |
C6H10 |
1-Hexyne |
8.264 |
10.900 |
-2.636 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.434 |
8.030 |
-2.596 |
C6H6 |
Benzene |
7.374 |
9.959 |
-2.586 |
CFCl3 |
Trichloromonofluoromethane |
5.695 |
8.249 |
-2.555 |
C6H12 |
Cyclohexane |
8.465 |
11.000 |
-2.535 |
C3H7OC3H7 |
di-n-propyl ether |
9.690 |
12.219 |
-2.530 |
C4H5N |
Pyrrole |
5.416 |
7.940 |
-2.523 |
CHCl3 |
Chloroform |
5.621 |
8.129 |
-2.509 |
CH2Cl2 |
Methylene chloride |
4.153 |
6.659 |
-2.507 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.645 |
8.150 |
-2.505 |
C3F8 |
perfluoropropane |
4.023 |
6.525 |
-2.501 |
C6H10O |
cyclohexanone |
8.560 |
11.061 |
-2.501 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
7.399 |
9.879 |
-2.480 |
C6H5CN |
phenyl cyanide |
9.522 |
11.981 |
-2.459 |
C6H14 |
Hexane |
9.179 |
11.630 |
-2.451 |
C5H10O |
3-Pentanone |
7.494 |
9.930 |
-2.436 |
C6H12 |
Cyclohexane |
8.576 |
11.000 |
-2.424 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.581 |
8.000 |
-2.420 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
5.751 |
8.161 |
-2.409 |
C3H7OC3H7 |
di-n-propyl ether |
9.813 |
12.219 |
-2.406 |
C5H10 |
2-Pentene, (E)- |
7.444 |
9.839 |
-2.396 |
C5H12O |
Propane, 1-ethoxy- |
8.288 |
10.680 |
-2.391 |
N2O4 |
Dinitrogen tetroxide |
4.107 |
6.495 |
-2.388 |
C2H8N2 |
Ethylenediamine |
4.826 |
7.200 |
-2.374 |
CHFCl2 |
fluorodichloromethane |
4.240 |
6.611 |
-2.370 |
CH2CHCH2CH2CH3 |
1-pentene |
7.289 |
9.650 |
-2.361 |
C2H3Cl |
Ethene, chloro- |
4.055 |
6.410 |
-2.356 |
CH3CH2CH2Br |
n-propyl bromide |
6.723 |
9.070 |
-2.347 |
C3H4N2 |
1H-Pyrazole |
4.894 |
7.230 |
-2.336 |
C5H10O |
2-Pentanone |
7.594 |
9.930 |
-2.336 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.499 |
7.830 |
-2.331 |
C5H11N |
Piperidine |
8.008 |
10.320 |
-2.312 |
Br2 |
Bromine diatomic |
4.123 |
6.431 |
-2.308 |
C4H4O |
Furan |
4.922 |
7.230 |
-2.308 |
P4 |
Phosphorus tetramer |
11.284 |
13.589 |
-2.304 |
CH3SCH3 |
Dimethyl sulfide |
5.247 |
7.550 |
-2.303 |
CH3CH2CH2CN |
Butanenitrile |
6.107 |
8.400 |
-2.293 |
CCl2O |
Phosgene |
4.500 |
6.790 |
-2.290 |
Si2H6 |
disilane |
7.120 |
9.410 |
-2.289 |
CH2CHCH2CH2CH3 |
1-pentene |
7.395 |
9.650 |
-2.255 |
CHCCH2CH3 |
1-Butyne |
5.159 |
7.410 |
-2.251 |
C5H11N |
Piperidine |
8.080 |
10.320 |
-2.240 |
CH3CH(NH2)CH3 |
2-Propanamine |
5.541 |
7.769 |
-2.229 |
C5H12 |
Pentane |
7.656 |
9.879 |
-2.223 |
C4H6O2 |
2,3-Butanedione |
5.983 |
8.201 |
-2.217 |
C5H8O |
Cyclopentanone |
7.035 |
9.250 |
-2.215 |
C3H4N2 |
1H-Imidazole |
4.879 |
7.090 |
-2.210 |
C4H4S |
Thiophene |
6.800 |
9.010 |
-2.210 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.792 |
8.000 |
-2.209 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.762 |
7.969 |
-2.207 |
CH3CH2SH |
ethanethiol |
5.179 |
7.380 |
-2.200 |
CH3CH2Cl |
Ethyl chloride |
4.391 |
6.590 |
-2.199 |
NH2CH2CH2CH3 |
1-Propanamine |
5.508 |
7.700 |
-2.192 |
CHOCHCHCH3 |
2-Butenal |
6.318 |
8.500 |
-2.182 |
CH3CH2SH |
ethanethiol |
5.204 |
7.380 |
-2.175 |
BrCN |
Cyanogen bromide |
3.649 |
5.824 |
-2.174 |
CF2Cl2 |
difluorodichloromethane |
4.203 |
6.370 |
-2.167 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.336 |
6.499 |
-2.163 |
CF3Br |
Bromotrifluoromethane |
3.493 |
5.650 |
-2.157 |
C4H10O |
Methyl propyl ether |
6.704 |
8.860 |
-2.156 |
C2H4S |
Thiirane |
4.757 |
6.910 |
-2.153 |
CH3COCH2CH3 |
2-Butanone |
6.044 |
8.190 |
-2.146 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.357 |
6.499 |
-2.142 |
C3H7NO |
dimethylformamide |
5.677 |
7.809 |
-2.132 |
CH3I |
methyl iodide |
5.197 |
7.325 |
-2.128 |
C2H5Br |
Ethyl bromide |
5.155 |
7.280 |
-2.126 |
C4H2 |
Diacetylene |
4.700 |
6.811 |
-2.111 |
C2H5SC2H5 |
Diethyl sulfide |
8.441 |
10.549 |
-2.109 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
7.494 |
9.591 |
-2.097 |
CHOCH2CH2CH3 |
Butanal |
6.084 |
8.180 |
-2.096 |
SeF6 |
Selenium hexafluoride |
3.235 |
5.320 |
-2.085 |
CH2ClCH2OH |
2-Chloroethanol |
4.817 |
6.880 |
-2.063 |
BeH2 |
beryllium dihydride |
2.278 |
4.340 |
-2.063 |
CH2CHCHO |
Acrolein |
4.321 |
6.379 |
-2.059 |
C3H8O3 |
1,2,3-Propanetriol |
5.802 |
7.860 |
-2.057 |
C4H10O |
2-Butanol, (.+/-.)- |
6.515 |
8.570 |
-2.054 |
CH3Br |
methyl bromide |
3.561 |
5.610 |
-2.049 |
Cl2 |
Chlorine diatomic |
2.571 |
4.610 |
-2.039 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
5.854 |
7.880 |
-2.027 |
CH3CCCH3 |
2-Butyne |
5.454 |
7.480 |
-2.026 |
CH3CH2COOH |
Propanoic Acid |
4.936 |
6.960 |
-2.024 |
PF3 |
Phosphorus trifluoride |
2.394 |
4.414 |
-2.021 |
SF6 |
Sulfur Hexafluoride |
2.478 |
4.490 |
-2.012 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
5.991 |
8.000 |
-2.009 |
C4H8O2 |
Ethyl acetate |
6.614 |
8.620 |
-2.005 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.048 |
8.049 |
-2.001 |
C3H8O2 |
Methane, dimethoxy- |
5.710 |
7.700 |
-1.990 |
HI |
Hydrogen iodide |
3.467 |
5.453 |
-1.986 |
CH2CHCH2CH3 |
1-Butene |
5.850 |
7.830 |
-1.980 |
C4H10O |
1-Butanol |
6.598 |
8.570 |
-1.971 |
C4H10O |
Ethoxy ethane |
6.774 |
8.730 |
-1.956 |
CH3CCH |
propyne |
3.603 |
5.550 |
-1.947 |
C4H5N |
(E)-2-Butenenitrile |
6.257 |
8.201 |
-1.944 |
H2Se |
Hydrogen selenide |
2.840 |
4.770 |
-1.931 |
C2F6 |
hexafluoroethane |
2.740 |
4.668 |
-1.928 |
C3H7ONO |
Propyl nitrite |
6.585 |
8.500 |
-1.915 |
P |
Phosphorus atom |
1.717 |
3.630 |
-1.913 |
CH2CHCHO |
Acrolein |
4.470 |
6.379 |
-1.909 |
CH3CH(CH3)CH3 |
Isobutane |
6.107 |
8.009 |
-1.902 |
CF3Cl |
Methane, chlorotrifluoro- |
2.754 |
4.650 |
-1.896 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.003 |
7.880 |
-1.877 |
CH3CH2CH2CH3 |
Butane |
6.153 |
8.020 |
-1.867 |
C4H8O2 |
1,4-Dioxane |
6.582 |
8.430 |
-1.849 |
C6F6 |
hexafluorobenzene |
7.749 |
9.580 |
-1.831 |
CH3CH2NH2 |
Ethylamine |
4.040 |
5.870 |
-1.830 |
CF3CHF2 |
pentafluoroethane |
2.814 |
4.623 |
-1.809 |
HCOOC2H5 |
Ethyl formate |
5.108 |
6.880 |
-1.772 |
CH3CONH2 |
Acetamide |
3.898 |
5.670 |
-1.771 |
CH3COOCH3 |
methyl acetate |
5.042 |
6.811 |
-1.769 |
C3H7ONO |
Propyl nitrite |
6.742 |
8.500 |
-1.758 |
C3F6 |
hexafluoropropene |
4.083 |
5.838 |
-1.756 |
OCS |
Carbonyl sulfide |
3.338 |
5.090 |
-1.752 |
CH3CH2CHO |
Propanal |
4.598 |
6.350 |
-1.752 |
CH2CO |
Ketene |
2.668 |
4.400 |
-1.732 |
C3H6O3 |
1,3,5-Trioxane |
5.300 |
7.020 |
-1.719 |
AsH3 |
Arsine |
3.756 |
5.468 |
-1.712 |
C2H6O2 |
1,2-Ethanediol |
4.009 |
5.710 |
-1.701 |
C3H5Cl |
1-Propene, 3-chloro- |
5.703 |
7.400 |
-1.697 |
HBr |
hydrogen bromide |
1.923 |
3.616 |
-1.693 |
CH2CHCH3 |
Propene |
4.311 |
5.990 |
-1.679 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
2.877 |
4.549 |
-1.673 |
C2H5CN |
ethyl cyanide |
4.574 |
6.240 |
-1.666 |
CH3COCH3 |
Acetone |
4.612 |
6.270 |
-1.658 |
C2N2 |
Cyanogen |
3.362 |
5.015 |
-1.652 |
CH3COOH |
Acetic acid |
3.499 |
5.149 |
-1.650 |
CH2FCl |
fluorochloromethane |
2.877 |
4.509 |
-1.632 |
C2H2 |
Acetylene |
1.873 |
3.487 |
-1.614 |
H2S |
Hydrogen sulfide |
2.025 |
3.631 |
-1.606 |
CH3Cl |
Methyl chloride |
2.818 |
4.416 |
-1.598 |
CHF2Cl |
difluorochloromethane |
2.853 |
4.440 |
-1.587 |
C3H7OH |
1-Propanol |
5.083 |
6.670 |
-1.587 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.083 |
6.670 |
-1.587 |
N2H4 |
Hydrazine |
1.877 |
3.460 |
-1.583 |
CHONH2 |
formamide |
2.498 |
4.080 |
-1.581 |
CHONH2 |
formamide |
2.499 |
4.080 |
-1.581 |
C3H7OH |
1-Propanol |
5.099 |
6.670 |
-1.570 |
CH2CCH2 |
allene |
4.139 |
5.690 |
-1.551 |
CH3SH |
Methanethiol |
3.637 |
5.186 |
-1.549 |
Xe |
Xenon atom |
2.458 |
4.005 |
-1.547 |
C3H6 |
Cyclopropane |
4.093 |
5.640 |
-1.547 |
SiH4 |
Silane |
3.235 |
4.777 |
-1.543 |
CH3NO2 |
Methane, nitro- |
3.284 |
4.800 |
-1.516 |
CH3OCHO |
methyl formate |
3.539 |
5.050 |
-1.511 |
SO3 |
Sulfur trioxide |
2.787 |
4.297 |
-1.510 |
CH3OCH3 |
Dimethyl ether |
3.654 |
5.160 |
-1.506 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
2.897 |
4.400 |
-1.503 |
PF5 |
Phosphorus pentafluoride |
2.150 |
3.650 |
-1.500 |
F2SO |
Thionyl Fluoride |
2.429 |
3.927 |
-1.498 |
C2H4 |
Ethylene |
2.698 |
4.188 |
-1.490 |
GeF4 |
Germanium tetrafluoride |
2.565 |
4.050 |
-1.485 |
SO2 |
Sulfur dioxide |
2.404 |
3.882 |
-1.478 |
CH3CH2OH |
Ethanol |
3.634 |
5.112 |
-1.478 |
N(CH3)3 |
Trimethylamine |
5.619 |
7.076 |
-1.457 |
O3 |
Ozone |
1.646 |
3.079 |
-1.433 |
SiF4 |
Silicon tetrafluoride |
1.898 |
3.319 |
-1.422 |
N2 |
Nitrogen diatomic |
0.321 |
1.710 |
-1.389 |
CF4 |
Carbon tetrafluoride |
1.439 |
2.824 |
-1.386 |
CH3NHCH3 |
Dimethylamine |
4.102 |
5.447 |
-1.345 |
HCl |
Hydrogen chloride |
1.185 |
2.515 |
-1.330 |
C3H2N2 |
Malononitrile |
4.485 |
5.790 |
-1.304 |
C5H8 |
Spiropentane |
6.747 |
8.049 |
-1.303 |
C2H4O |
Ethylene oxide |
3.134 |
4.431 |
-1.297 |
NO2 |
Nitrogen dioxide |
1.614 |
2.910 |
-1.297 |
PH3 |
Phosphine |
2.952 |
4.237 |
-1.284 |
CHF3 |
Methane, trifluoro- |
1.524 |
2.801 |
-1.277 |
HCOOH |
Formic acid |
2.054 |
3.319 |
-1.265 |
C3H8 |
Propane |
4.665 |
5.921 |
-1.256 |
N2O |
Nitrous oxide |
1.745 |
2.998 |
-1.253 |
CH3NH2 |
methyl amine |
2.534 |
3.754 |
-1.219 |
HCOOH |
Formic acid |
2.102 |
3.319 |
-1.217 |
CH3CN |
Acetonitrile |
3.072 |
4.280 |
-1.208 |
C5H12 |
Butane, 2-methyl- |
7.569 |
8.770 |
-1.200 |
NH3 |
Ammonia |
0.939 |
2.103 |
-1.164 |
NF3 |
Nitrogen trifluoride |
1.657 |
2.810 |
-1.152 |
CH2F2 |
Methane, difluoro- |
1.613 |
2.761 |
-1.148 |
BF3 |
Borane, trifluoro- |
1.316 |
2.420 |
-1.104 |
C2H6 |
Ethane |
3.130 |
4.226 |
-1.097 |
CH3OH |
Methyl alcohol |
2.123 |
3.210 |
-1.087 |
B2H6 |
Diborane |
4.031 |
5.115 |
-1.084 |
CH3CHO |
Acetaldehyde |
3.195 |
4.278 |
-1.083 |
HCN |
Hydrogen cyanide |
1.513 |
2.593 |
-1.080 |
H2CO |
Formaldehyde |
1.690 |
2.770 |
-1.080 |
C2H6 |
Ethane |
3.194 |
4.226 |
-1.032 |
C2H5F |
fluoroethane |
3.149 |
4.164 |
-1.015 |
B3N3H6 |
borazine |
7.016 |
8.000 |
-0.985 |
CO2 |
Carbon dioxide |
1.526 |
2.507 |
-0.982 |
H2O |
Water |
0.606 |
1.501 |
-0.895 |
FCN |
Cyanogen fluoride |
1.657 |
2.550 |
-0.893 |
GeH4 |
Germane |
3.906 |
4.770 |
-0.864 |
CH3F |
Methyl fluoride |
1.682 |
2.540 |
-0.858 |
O2 |
Oxygen diatomic |
0.719 |
1.562 |
-0.843 |
NO |
Nitric oxide |
0.879 |
1.698 |
-0.819 |
O2 |
Oxygen diatomic |
0.798 |
1.562 |
-0.764 |
CH4 |
Methane |
1.707 |
2.448 |
-0.741 |
CO |
Carbon monoxide |
1.247 |
1.953 |
-0.706 |
N2 |
Nitrogen diatomic |
1.023 |
1.710 |
-0.687 |
F2 |
Fluorine diatomic |
0.485 |
1.160 |
-0.676 |
C10H8 |
Azulene |
14.915 |
15.520 |
-0.605 |
HF |
Hydrogen fluoride |
0.252 |
0.800 |
-0.548 |
CO |
Carbon monoxide |
1.488 |
1.953 |
-0.465 |
MgO |
magnesium oxide |
7.455 |
1.750 |
5.705 |
CaO |
Calcium monoxide |
13.393 |
2.841 |
10.553 |