species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.430 |
|
|
C60 |
Buckminsterfullerene |
71.758 |
79.000 |
-7.242 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.363 |
12.499 |
-4.137 |
ClF3 |
Chlorine trifluoride |
3.414 |
7.483 |
-4.069 |
SiH3Cl |
chlorosilane |
5.101 |
9.113 |
-4.012 |
C16H10 |
Pyrene |
26.103 |
29.720 |
-3.617 |
ClF3 |
Chlorine trifluoride |
3.926 |
7.483 |
-3.557 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.697 |
10.000 |
-3.303 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.776 |
10.000 |
-3.224 |
C14H10 |
Anthracene |
23.693 |
26.700 |
-3.007 |
C6H5Br |
bromobenzene |
11.710 |
14.700 |
-2.989 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.446 |
11.301 |
-2.854 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.936 |
15.610 |
-2.674 |
TiCl4 |
Titanium tetrachloride |
12.376 |
15.001 |
-2.625 |
C5H12O |
1-Pentanol |
9.005 |
11.581 |
-2.575 |
CH2CHCHCH2 |
1,3-Butadiene |
6.427 |
8.881 |
-2.454 |
C14H10 |
Phenanthrene |
22.445 |
24.779 |
-2.335 |
C10H22 |
Decane |
16.828 |
19.100 |
-2.271 |
C9H20 |
Nonane |
15.129 |
17.370 |
-2.241 |
C10H8 |
naphthalene |
15.258 |
17.400 |
-2.142 |
C6H15N |
triethylamine |
11.249 |
13.380 |
-2.130 |
CH2CHCHCH2 |
1,3-Butadiene |
6.884 |
8.881 |
-1.997 |
C6H5OCH3 |
Anisole |
11.130 |
13.100 |
-1.969 |
As4 |
Arsenic tetramer |
15.344 |
17.293 |
-1.949 |
CS2 |
Carbon disulfide |
6.807 |
8.749 |
-1.942 |
CSe2 |
Carbon diselenide |
9.331 |
11.269 |
-1.939 |
C24H12 |
Coronene |
40.561 |
42.499 |
-1.938 |
C5H12 |
Propane, 2,2-dimethyl- |
8.303 |
10.240 |
-1.937 |
PCl3 |
Phosphorus trichloride |
8.718 |
10.634 |
-1.916 |
BCl3 |
Borane, trichloro- |
6.791 |
8.700 |
-1.909 |
C6H5CHO |
benzaldehyde |
10.913 |
12.800 |
-1.887 |
C5H11Cl |
Pentane, 1-chloro- |
10.139 |
12.000 |
-1.861 |
C6H5CHCH2 |
Styrene |
12.570 |
14.409 |
-1.840 |
HCCCl |
Chloroacetylene |
4.247 |
6.070 |
-1.823 |
BeH2 |
beryllium dihydride |
2.523 |
4.340 |
-1.817 |
C8H18 |
Octane |
13.438 |
15.239 |
-1.802 |
AsCl3 |
Arsenous trichloride |
9.584 |
11.370 |
-1.787 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.492 |
10.260 |
-1.768 |
C6H12 |
Cyclohexane |
9.234 |
11.000 |
-1.765 |
PBr3 |
Phosphorus tribromide |
12.631 |
14.380 |
-1.749 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.158 |
17.886 |
-1.728 |
C6H12 |
hex-1-ene |
9.938 |
11.650 |
-1.713 |
Cl2CS |
Thiophosgene |
7.881 |
9.573 |
-1.692 |
CH3CHBrCH3 |
i-propyl bromide |
7.914 |
9.600 |
-1.686 |
CCl3CHO |
trichloroacetaldehyde |
8.821 |
10.500 |
-1.679 |
C6H12 |
Cyclohexane |
9.335 |
11.000 |
-1.665 |
C2H6O2S |
Dimethyl sulfone |
6.737 |
8.401 |
-1.664 |
C6H5OH |
phenol |
9.254 |
10.909 |
-1.656 |
C5H5N |
Pyridine |
7.860 |
9.493 |
-1.634 |
C7H16 |
heptane |
11.752 |
13.371 |
-1.619 |
SiCl4 |
Silane, tetrachloro- |
9.659 |
11.269 |
-1.610 |
C10H16 |
adamantane |
14.320 |
15.930 |
-1.610 |
C6H5NH2 |
aniline |
9.972 |
11.581 |
-1.609 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.515 |
10.120 |
-1.605 |
C6H10O |
cyclohexanone |
9.464 |
11.061 |
-1.597 |
C6H10 |
1-Hexyne |
9.309 |
10.900 |
-1.592 |
C6H5F |
Fluorobenzene |
8.623 |
10.200 |
-1.577 |
GeCl4 |
Germanium Tetrachloride |
10.917 |
12.490 |
-1.574 |
CH2Cl2 |
Methylene chloride |
5.093 |
6.659 |
-1.567 |
C2H3Br |
vinyl bromide |
6.034 |
7.590 |
-1.556 |
C6H14 |
Hexane |
10.079 |
11.630 |
-1.550 |
C4H5N |
Pyrrole |
6.393 |
7.940 |
-1.547 |
C2H3Cl |
Ethene, chloro- |
4.867 |
6.410 |
-1.543 |
CHBr3 |
bromoform |
10.297 |
11.840 |
-1.543 |
C5H12O |
Propane, 1-ethoxy- |
9.141 |
10.680 |
-1.539 |
C5H10 |
2-Pentene, (E)- |
8.301 |
9.839 |
-1.538 |
C3H7OC3H7 |
di-n-propyl ether |
10.686 |
12.219 |
-1.534 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.236 |
7.769 |
-1.533 |
Si2H6 |
disilane |
7.882 |
9.410 |
-1.527 |
C2H8N2 |
Ethylenediamine |
5.679 |
7.200 |
-1.521 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.360 |
9.879 |
-1.520 |
CH3SCH3 |
Dimethyl sulfide |
6.037 |
7.550 |
-1.513 |
C6H5CH3 |
toluene |
10.359 |
11.861 |
-1.501 |
CH2CHCH2CH2CH3 |
1-pentene |
8.156 |
9.650 |
-1.494 |
CH3CH2CH2CN |
Butanenitrile |
6.908 |
8.400 |
-1.492 |
C6H4O2 |
parabenzoquinone |
9.739 |
11.229 |
-1.490 |
C5H11N |
Piperidine |
8.831 |
10.320 |
-1.488 |
CH3CH2Cl |
Ethyl chloride |
5.104 |
6.590 |
-1.485 |
C5H10O |
3-Pentanone |
8.447 |
9.930 |
-1.483 |
NH2CH2CH2CH3 |
1-Propanamine |
6.228 |
7.700 |
-1.472 |
C6H6 |
Benzene |
8.489 |
9.959 |
-1.470 |
CHCCH2CH3 |
1-Butyne |
5.941 |
7.410 |
-1.469 |
C5H10 |
Cyclopentane |
7.706 |
9.170 |
-1.464 |
C5H12 |
Pentane |
8.417 |
9.879 |
-1.462 |
C2H4S |
Thiirane |
5.450 |
6.910 |
-1.460 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.574 |
8.030 |
-1.456 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.955 |
8.401 |
-1.446 |
C5H10O |
2-Pentanone |
8.493 |
9.930 |
-1.437 |
C5H11N |
Piperidine |
8.886 |
10.320 |
-1.433 |
C3H7OC3H7 |
di-n-propyl ether |
10.793 |
12.219 |
-1.426 |
C4H4O |
Furan |
5.809 |
7.230 |
-1.421 |
C5H8O |
Cyclopentanone |
7.829 |
9.250 |
-1.421 |
C3H4N2 |
1H-Pyrazole |
5.814 |
7.230 |
-1.416 |
CH3CH2SH |
ethanethiol |
5.967 |
7.380 |
-1.413 |
C4H10O |
Methyl propyl ether |
7.450 |
8.860 |
-1.410 |
C4H4N2O2 |
Uracil |
8.690 |
10.090 |
-1.400 |
C6H5Cl |
chlorobenzene |
10.462 |
11.861 |
-1.399 |
C3H8O2 |
Methane, dimethoxy- |
6.306 |
7.700 |
-1.394 |
CH3CH2SH |
ethanethiol |
5.996 |
7.380 |
-1.384 |
CCl4 |
Carbon tetrachloride |
8.619 |
10.002 |
-1.383 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.784 |
8.161 |
-1.376 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.603 |
7.969 |
-1.366 |
N2O4 |
Dinitrogen tetroxide |
5.139 |
6.495 |
-1.356 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.649 |
8.000 |
-1.351 |
CH3COCH2CH3 |
2-Butanone |
6.845 |
8.190 |
-1.345 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.813 |
8.150 |
-1.337 |
CHFCl2 |
fluorodichloromethane |
5.303 |
6.611 |
-1.308 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.192 |
6.499 |
-1.307 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.575 |
7.880 |
-1.305 |
C3H4N2 |
1H-Imidazole |
5.797 |
7.090 |
-1.293 |
CCl2O |
Phosgene |
5.502 |
6.790 |
-1.288 |
CH3CCH |
propyne |
4.266 |
5.550 |
-1.284 |
CHCl3 |
Chloroform |
6.845 |
8.129 |
-1.284 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.220 |
6.499 |
-1.279 |
CHOCH2CH2CH3 |
Butanal |
6.903 |
8.180 |
-1.277 |
CH3CH(CH3)CH3 |
Isobutane |
6.737 |
8.009 |
-1.273 |
C4H10O |
2-Butanol, (.+/-.)- |
7.307 |
8.570 |
-1.263 |
CH2CHCHO |
Acrolein |
5.123 |
6.379 |
-1.257 |
CHOCHCHCH3 |
2-Butenal |
7.244 |
8.500 |
-1.255 |
CH2CHCH2CH3 |
1-Butene |
6.576 |
7.830 |
-1.254 |
CH2Br2 |
dibromomethane |
7.430 |
8.680 |
-1.250 |
CH3CH2CH2CH3 |
Butane |
6.774 |
8.020 |
-1.245 |
CH3CH2NH2 |
Ethylamine |
4.631 |
5.870 |
-1.239 |
CHClCCl2 |
Trichloroethylene |
8.515 |
9.751 |
-1.235 |
C4H6O2 |
2,3-Butanedione |
6.969 |
8.201 |
-1.231 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.601 |
7.830 |
-1.229 |
C4H10O |
Ethoxy ethane |
7.502 |
8.730 |
-1.228 |
C3H7NO |
dimethylformamide |
6.583 |
7.809 |
-1.227 |
CFCl3 |
Trichloromonofluoromethane |
7.034 |
8.249 |
-1.216 |
C4H10O |
1-Butanol |
7.354 |
8.570 |
-1.215 |
CH2ClCH2OH |
2-Chloroethanol |
5.667 |
6.880 |
-1.213 |
CH3CCCH3 |
2-Butyne |
6.271 |
7.480 |
-1.209 |
CH3CH2COOH |
Propanoic Acid |
5.754 |
6.960 |
-1.206 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.525 |
13.729 |
-1.204 |
P |
Phosphorus atom |
2.429 |
3.630 |
-1.201 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.850 |
8.049 |
-1.200 |
P4 |
Phosphorus tetramer |
12.396 |
13.589 |
-1.193 |
C6H5NO2 |
Nitrobenzene |
11.075 |
12.259 |
-1.184 |
Cl2 |
Chlorine diatomic |
3.447 |
4.610 |
-1.163 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.431 |
9.591 |
-1.160 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.847 |
8.000 |
-1.153 |
C4H4S |
Thiophene |
7.861 |
9.010 |
-1.149 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.733 |
7.880 |
-1.147 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.864 |
8.000 |
-1.137 |
BrCN |
Cyanogen bromide |
4.703 |
5.824 |
-1.121 |
CH2CHCHO |
Acrolein |
5.261 |
6.379 |
-1.119 |
CH2CO |
Ketene |
3.282 |
4.400 |
-1.117 |
C4H8O2 |
Ethyl acetate |
7.507 |
8.620 |
-1.113 |
PF3 |
Phosphorus trifluoride |
3.304 |
4.414 |
-1.111 |
C4H2 |
Diacetylene |
5.709 |
6.811 |
-1.102 |
CH3CH2CH2Br |
n-propyl bromide |
7.969 |
9.070 |
-1.101 |
C12H10 |
biphenyl |
18.546 |
19.640 |
-1.095 |
C3H8O3 |
1,2,3-Propanetriol |
6.765 |
7.860 |
-1.094 |
CH2CHCH3 |
Propene |
4.901 |
5.990 |
-1.088 |
C3H7ONO |
Propyl nitrite |
7.419 |
8.500 |
-1.081 |
CH3CH2CHO |
Propanal |
5.273 |
6.350 |
-1.077 |
C4H8O2 |
1,4-Dioxane |
7.353 |
8.430 |
-1.077 |
C2H2 |
Acetylene |
2.412 |
3.487 |
-1.074 |
C3H6 |
Cyclopropane |
4.568 |
5.640 |
-1.072 |
C2H5SC2H5 |
Diethyl sulfide |
9.499 |
10.549 |
-1.050 |
BBr3 |
Boron tribromide |
10.302 |
11.351 |
-1.049 |
C2H6O2 |
1,2-Ethanediol |
4.662 |
5.710 |
-1.048 |
H2S |
Hydrogen sulfide |
2.590 |
3.631 |
-1.041 |
SiH4 |
Silane |
3.738 |
4.777 |
-1.039 |
C2H4 |
Ethylene |
3.167 |
4.188 |
-1.021 |
H2Se |
Hydrogen selenide |
3.750 |
4.770 |
-1.020 |
CH3Br |
methyl bromide |
4.591 |
5.610 |
-1.019 |
OCS |
Carbonyl sulfide |
4.077 |
5.090 |
-1.013 |
C2H5Br |
Ethyl bromide |
6.271 |
7.280 |
-1.010 |
CH3COCH3 |
Acetone |
5.265 |
6.270 |
-1.005 |
C4H5N |
(E)-2-Butenenitrile |
7.197 |
8.201 |
-1.004 |
C6H5CN |
phenyl cyanide |
10.978 |
11.981 |
-1.003 |
C2H5CN |
ethyl cyanide |
5.244 |
6.240 |
-0.996 |
C3H7ONO |
Propyl nitrite |
7.505 |
8.500 |
-0.995 |
CH3OCH3 |
Dimethyl ether |
4.168 |
5.160 |
-0.992 |
HCOOC2H5 |
Ethyl formate |
5.890 |
6.880 |
-0.990 |
CH3Cl |
Methyl chloride |
3.426 |
4.416 |
-0.990 |
N2H4 |
Hydrazine |
2.476 |
3.460 |
-0.984 |
CH3CH2OH |
Ethanol |
4.130 |
5.112 |
-0.982 |
CH3COOCH3 |
methyl acetate |
5.828 |
6.811 |
-0.982 |
AsH3 |
Arsine |
4.495 |
5.468 |
-0.973 |
CH3COOH |
Acetic acid |
4.182 |
5.149 |
-0.968 |
C3H7OH |
1-Propanol |
5.712 |
6.670 |
-0.958 |
CH3CONH2 |
Acetamide |
4.717 |
5.670 |
-0.953 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.720 |
6.670 |
-0.950 |
CF2Cl2 |
difluorodichloromethane |
5.421 |
6.370 |
-0.949 |
C3H7OH |
1-Propanol |
5.721 |
6.670 |
-0.949 |
O3 |
Ozone |
2.135 |
3.079 |
-0.944 |
C2N2 |
Cyanogen |
4.106 |
5.015 |
-0.909 |
CH2FCl |
fluorochloromethane |
3.623 |
4.509 |
-0.886 |
CHONH2 |
formamide |
3.196 |
4.080 |
-0.884 |
CHONH2 |
formamide |
3.196 |
4.080 |
-0.884 |
CH3SH |
Methanethiol |
4.303 |
5.186 |
-0.883 |
SeF6 |
Selenium hexafluoride |
4.442 |
5.320 |
-0.878 |
C2H4O |
Ethylene oxide |
3.562 |
4.431 |
-0.869 |
CH2CCH2 |
allene |
4.825 |
5.690 |
-0.865 |
CH3NO2 |
Methane, nitro- |
3.944 |
4.800 |
-0.855 |
C3H6O3 |
1,3,5-Trioxane |
6.169 |
7.020 |
-0.851 |
CH3OCHO |
methyl formate |
4.218 |
5.050 |
-0.832 |
B2H6 |
Diborane |
4.287 |
5.115 |
-0.828 |
SO2 |
Sulfur dioxide |
3.069 |
3.882 |
-0.813 |
CF3Cl |
Methane, chlorotrifluoro- |
3.838 |
4.650 |
-0.812 |
PH3 |
Phosphine |
3.435 |
4.237 |
-0.801 |
HCl |
Hydrogen chloride |
1.716 |
2.515 |
-0.798 |
CH3NHCH3 |
Dimethylamine |
4.670 |
5.447 |
-0.777 |
SO3 |
Sulfur trioxide |
3.524 |
4.297 |
-0.774 |
C3H8 |
Propane |
5.149 |
5.921 |
-0.773 |
N(CH3)3 |
Trimethylamine |
6.325 |
7.076 |
-0.751 |
CH3NH2 |
methyl amine |
3.005 |
3.754 |
-0.749 |
C3H5Cl |
1-Propene, 3-chloro- |
6.659 |
7.400 |
-0.741 |
CF3Br |
Bromotrifluoromethane |
4.917 |
5.650 |
-0.734 |
NO2 |
Nitrogen dioxide |
2.182 |
2.910 |
-0.729 |
C2H6 |
Ethane |
3.501 |
4.226 |
-0.725 |
C3F8 |
perfluoropropane |
5.802 |
6.525 |
-0.722 |
NH3 |
Ammonia |
1.402 |
2.103 |
-0.701 |
CH3OH |
Methyl alcohol |
2.515 |
3.210 |
-0.695 |
HBr |
hydrogen bromide |
2.925 |
3.616 |
-0.690 |
HCOOH |
Formic acid |
2.632 |
3.319 |
-0.687 |
C2H6 |
Ethane |
3.548 |
4.226 |
-0.679 |
CHF2Cl |
difluorochloromethane |
3.765 |
4.440 |
-0.675 |
H2CO |
Formaldehyde |
2.100 |
2.770 |
-0.669 |
HCN |
Hydrogen cyanide |
1.926 |
2.593 |
-0.667 |
N2O |
Nitrous oxide |
2.332 |
2.998 |
-0.665 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.887 |
4.549 |
-0.662 |
CH3CN |
Acetonitrile |
3.623 |
4.280 |
-0.656 |
Br2 |
Bromine diatomic |
5.778 |
6.431 |
-0.653 |
HCOOH |
Formic acid |
2.681 |
3.319 |
-0.638 |
CF3CHF2 |
pentafluoroethane |
3.986 |
4.623 |
-0.638 |
F2SO |
Thionyl Fluoride |
3.295 |
3.927 |
-0.632 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.768 |
4.400 |
-0.632 |
C2F6 |
hexafluoroethane |
4.074 |
4.668 |
-0.594 |
SF6 |
Sulfur Hexafluoride |
3.907 |
4.490 |
-0.583 |
CH2F2 |
Methane, difluoro- |
2.187 |
2.761 |
-0.573 |
H2O |
Water |
0.935 |
1.501 |
-0.566 |
CH3CHO |
Acetaldehyde |
3.721 |
4.278 |
-0.557 |
NF3 |
Nitrogen trifluoride |
2.254 |
2.810 |
-0.556 |
C5H8 |
Spiropentane |
7.505 |
8.049 |
-0.545 |
CHF3 |
Methane, trifluoro- |
2.281 |
2.801 |
-0.520 |
C2H5F |
fluoroethane |
3.659 |
4.164 |
-0.505 |
CH4 |
Methane |
1.957 |
2.448 |
-0.491 |
GeF4 |
Germanium tetrafluoride |
3.583 |
4.050 |
-0.467 |
CF4 |
Carbon tetrafluoride |
2.361 |
2.824 |
-0.463 |
CH3F |
Methyl fluoride |
2.081 |
2.540 |
-0.459 |
CO2 |
Carbon dioxide |
2.058 |
2.507 |
-0.449 |
BF3 |
Borane, trifluoro- |
1.972 |
2.420 |
-0.448 |
C3H2N2 |
Malononitrile |
5.352 |
5.790 |
-0.437 |
O2 |
Oxygen diatomic |
1.128 |
1.562 |
-0.434 |
C5H12 |
Butane, 2-methyl- |
8.338 |
8.770 |
-0.432 |
NO |
Nitric oxide |
1.277 |
1.698 |
-0.421 |
HD |
Deuterium hydride |
0.372 |
0.791 |
-0.419 |
SiF4 |
Silicon tetrafluoride |
2.903 |
3.319 |
-0.416 |
H2 |
Hydrogen diatomic |
0.372 |
0.787 |
-0.416 |
CO |
Carbon monoxide |
1.541 |
1.953 |
-0.412 |
D2 |
Deuterium diatomic |
0.372 |
0.783 |
-0.411 |
O2 |
Oxygen diatomic |
1.183 |
1.562 |
-0.378 |
FCN |
Cyanogen fluoride |
2.176 |
2.550 |
-0.374 |
PF5 |
Phosphorus pentafluoride |
3.331 |
3.650 |
-0.319 |
N2 |
Nitrogen diatomic |
1.395 |
1.710 |
-0.315 |
C3F6 |
hexafluoropropene |
5.537 |
5.838 |
-0.302 |
HF |
Hydrogen fluoride |
0.563 |
0.800 |
-0.237 |
F2 |
Fluorine diatomic |
0.962 |
1.160 |
-0.198 |
CO |
Carbon monoxide |
1.787 |
1.953 |
-0.167 |
H2+ |
Hydrogen cation |
0.314 |
0.469 |
-0.155 |
B3N3H6 |
borazine |
7.869 |
8.000 |
-0.131 |
GeH4 |
Germane |
4.663 |
4.770 |
-0.107 |
C6F6 |
hexafluorobenzene |
9.493 |
9.580 |
-0.087 |
N2 |
Nitrogen diatomic |
2.146 |
1.710 |
0.436 |
C10H8 |
Azulene |
16.657 |
15.520 |
1.137 |
MgO |
magnesium oxide |
7.509 |
1.750 |
5.759 |
CaO |
Calcium monoxide |
10.916 |
2.841 |
8.075 |