species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.575 |
|
|
C60 |
Buckminsterfullerene |
73.456 |
79.000 |
-5.544 |
ClF3 |
Chlorine trifluoride |
2.987 |
7.483 |
-4.496 |
SiH3Cl |
chlorosilane |
4.974 |
9.113 |
-4.139 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.544 |
12.499 |
-3.955 |
ClF3 |
Chlorine trifluoride |
3.559 |
7.483 |
-3.925 |
TiCl4 |
Titanium tetrachloride |
11.303 |
15.001 |
-3.698 |
PBr3 |
Phosphorus tribromide |
10.966 |
14.380 |
-3.414 |
C6H5Br |
bromobenzene |
11.329 |
14.700 |
-3.371 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.704 |
10.000 |
-3.296 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.769 |
10.000 |
-3.231 |
CHBr3 |
bromoform |
8.641 |
11.840 |
-3.199 |
C16H10 |
Pyrene |
26.647 |
29.720 |
-3.073 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.523 |
11.301 |
-2.778 |
PCl3 |
Phosphorus trichloride |
7.876 |
10.634 |
-2.757 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.244 |
17.886 |
-2.642 |
CH2Br2 |
dibromomethane |
6.136 |
8.680 |
-2.545 |
AsCl3 |
Arsenous trichloride |
8.838 |
11.370 |
-2.532 |
CS2 |
Carbon disulfide |
6.222 |
8.749 |
-2.526 |
CSe2 |
Carbon diselenide |
8.768 |
11.269 |
-2.501 |
SiCl4 |
Silane, tetrachloro- |
8.883 |
11.269 |
-2.386 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.877 |
10.260 |
-2.383 |
CCl4 |
Carbon tetrachloride |
7.625 |
10.002 |
-2.377 |
Cl2CS |
Thiophosgene |
7.197 |
9.573 |
-2.376 |
GeCl4 |
Germanium Tetrachloride |
10.146 |
12.490 |
-2.345 |
BCl3 |
Borane, trichloro- |
6.364 |
8.700 |
-2.336 |
CCl3CHO |
trichloroacetaldehyde |
8.181 |
10.500 |
-2.319 |
BBr3 |
Boron tribromide |
9.051 |
11.351 |
-2.300 |
HI |
Hydrogen iodide |
3.228 |
5.453 |
-2.225 |
C5H12O |
1-Pentanol |
9.364 |
11.581 |
-2.217 |
CH2CHCHCH2 |
1,3-Butadiene |
6.665 |
8.881 |
-2.216 |
Li |
Lithium atom |
22.133 |
24.330 |
-2.197 |
Br2 |
Bromine diatomic |
4.235 |
6.431 |
-2.196 |
CFCl3 |
Trichloromonofluoromethane |
6.074 |
8.249 |
-2.176 |
CH2Cl2 |
Methylene chloride |
4.487 |
6.659 |
-2.173 |
C2H3Br |
vinyl bromide |
5.482 |
7.590 |
-2.108 |
HCCCl |
Chloroacetylene |
3.967 |
6.070 |
-2.103 |
CHCl3 |
Chloroform |
6.033 |
8.129 |
-2.097 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.306 |
8.401 |
-2.095 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.040 |
10.120 |
-2.079 |
CH3I |
methyl iodide |
5.264 |
7.325 |
-2.060 |
CHFCl2 |
fluorodichloromethane |
4.575 |
6.611 |
-2.036 |
Cl2 |
Chlorine diatomic |
2.603 |
4.610 |
-2.007 |
CHClCCl2 |
Trichloroethylene |
7.775 |
9.751 |
-1.976 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.069 |
8.030 |
-1.962 |
CCl2O |
Phosgene |
4.859 |
6.790 |
-1.931 |
CH3CHBrCH3 |
i-propyl bromide |
7.697 |
9.600 |
-1.903 |
P |
Phosphorus atom |
1.735 |
3.630 |
-1.895 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.729 |
15.610 |
-1.880 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.293 |
8.150 |
-1.857 |
BrCN |
Cyanogen bromide |
4.016 |
5.824 |
-1.807 |
CF2Cl2 |
difluorodichloromethane |
4.564 |
6.370 |
-1.807 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.234 |
8.000 |
-1.767 |
CH3Br |
methyl bromide |
3.852 |
5.610 |
-1.758 |
N2O4 |
Dinitrogen tetroxide |
4.757 |
6.495 |
-1.738 |
C2H3Cl |
Ethene, chloro- |
4.675 |
6.410 |
-1.736 |
CH2CHCHCH2 |
1,3-Butadiene |
7.150 |
8.881 |
-1.731 |
C6H5OCH3 |
Anisole |
11.369 |
13.100 |
-1.731 |
C6H5CHO |
benzaldehyde |
11.072 |
12.800 |
-1.729 |
CF3Br |
Bromotrifluoromethane |
3.947 |
5.650 |
-1.704 |
C5H11Cl |
Pentane, 1-chloro- |
10.297 |
12.000 |
-1.703 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.460 |
8.161 |
-1.700 |
BeH2 |
beryllium dihydride |
2.641 |
4.340 |
-1.699 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.165 |
7.830 |
-1.665 |
HBr |
hydrogen bromide |
1.971 |
3.616 |
-1.644 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.899 |
6.499 |
-1.600 |
CH3CH2Cl |
Ethyl chloride |
4.992 |
6.590 |
-1.598 |
C2H4S |
Thiirane |
5.319 |
6.910 |
-1.591 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.928 |
6.499 |
-1.571 |
CH3SCH3 |
Dimethyl sulfide |
5.997 |
7.550 |
-1.553 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.451 |
8.000 |
-1.549 |
H2Se |
Hydrogen selenide |
3.228 |
4.770 |
-1.542 |
C2H6O2S |
Dimethyl sulfone |
6.876 |
8.401 |
-1.525 |
PF3 |
Phosphorus trifluoride |
2.890 |
4.414 |
-1.525 |
C6H5CHCH2 |
Styrene |
12.905 |
14.409 |
-1.505 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.226 |
13.729 |
-1.503 |
C3F8 |
perfluoropropane |
5.025 |
6.525 |
-1.499 |
CF3Cl |
Methane, chlorotrifluoro- |
3.154 |
4.650 |
-1.496 |
C2H5Br |
Ethyl bromide |
5.800 |
7.280 |
-1.480 |
C6H5OH |
phenol |
9.430 |
10.909 |
-1.480 |
C6H5F |
Fluorobenzene |
8.730 |
10.200 |
-1.470 |
OCS |
Carbonyl sulfide |
3.621 |
5.090 |
-1.469 |
C5H5N |
Pyridine |
8.033 |
9.493 |
-1.460 |
Cl |
Chlorine atom |
0.721 |
2.180 |
-1.459 |
CH3CH2CH2Br |
n-propyl bromide |
7.618 |
9.070 |
-1.452 |
C6H15N |
triethylamine |
11.929 |
13.380 |
-1.450 |
C9H20 |
Nonane |
15.921 |
17.370 |
-1.449 |
C6H5Cl |
chlorobenzene |
10.428 |
11.861 |
-1.433 |
CH2ClCH2OH |
2-Chloroethanol |
5.449 |
6.880 |
-1.432 |
C6H4O2 |
parabenzoquinone |
9.799 |
11.229 |
-1.430 |
C10H22 |
Decane |
17.699 |
19.100 |
-1.401 |
CH3CH2SH |
ethanethiol |
6.003 |
7.380 |
-1.377 |
As4 |
Arsenic tetramer |
15.920 |
17.293 |
-1.373 |
C3H8O2 |
Methane, dimethoxy- |
6.334 |
7.700 |
-1.366 |
C5H12 |
Propane, 2,2-dimethyl- |
8.883 |
10.240 |
-1.357 |
CH2FCl |
fluorochloromethane |
3.162 |
4.509 |
-1.348 |
C6H5NH2 |
aniline |
10.248 |
11.581 |
-1.332 |
C4H5N |
Pyrrole |
6.610 |
7.940 |
-1.329 |
CH3Cl |
Methyl chloride |
3.098 |
4.416 |
-1.318 |
CH3CH2CH2CN |
Butanenitrile |
7.092 |
8.400 |
-1.308 |
H2S |
Hydrogen sulfide |
2.327 |
3.631 |
-1.304 |
C3H4N2 |
1H-Pyrazole |
5.929 |
7.230 |
-1.301 |
C4H4O |
Furan |
5.939 |
7.230 |
-1.291 |
C6H12 |
Cyclohexane |
9.716 |
11.000 |
-1.284 |
CH3CH2SH |
ethanethiol |
6.097 |
7.380 |
-1.282 |
C2H8N2 |
Ethylenediamine |
5.920 |
7.200 |
-1.280 |
C24H12 |
Coronene |
41.232 |
42.499 |
-1.267 |
CHCCH2CH3 |
1-Butyne |
6.153 |
7.410 |
-1.257 |
CHF2Cl |
difluorochloromethane |
3.190 |
4.440 |
-1.249 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.647 |
9.879 |
-1.233 |
C6H6 |
Benzene |
8.734 |
9.959 |
-1.226 |
C6H12 |
hex-1-ene |
10.426 |
11.650 |
-1.224 |
C6H5NO2 |
Nitrobenzene |
11.037 |
12.259 |
-1.223 |
O3 |
Ozone |
1.870 |
3.079 |
-1.209 |
C2F6 |
hexafluoroethane |
3.460 |
4.668 |
-1.208 |
C6H10 |
1-Hexyne |
9.696 |
10.900 |
-1.205 |
CH2CHCHO |
Acrolein |
5.182 |
6.379 |
-1.198 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.775 |
7.969 |
-1.194 |
HCl |
Hydrogen chloride |
1.322 |
2.515 |
-1.193 |
C5H10O |
3-Pentanone |
8.739 |
9.930 |
-1.191 |
CH3CCH |
propyne |
4.360 |
5.550 |
-1.190 |
C6H5CH3 |
toluene |
10.679 |
11.861 |
-1.182 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.590 |
7.769 |
-1.180 |
C5H8O |
Cyclopentanone |
8.077 |
9.250 |
-1.173 |
C6H12 |
Cyclohexane |
9.834 |
11.000 |
-1.166 |
CF3CHF2 |
pentafluoroethane |
3.462 |
4.623 |
-1.162 |
C3H4N2 |
1H-Imidazole |
5.934 |
7.090 |
-1.155 |
C5H10 |
2-Pentene, (E)- |
8.687 |
9.839 |
-1.152 |
NH2CH2CH2CH3 |
1-Propanamine |
6.548 |
7.700 |
-1.151 |
SF6 |
Sulfur Hexafluoride |
3.341 |
4.490 |
-1.149 |
C4H6O2 |
2,3-Butanedione |
7.052 |
8.201 |
-1.148 |
C3H7NO |
dimethylformamide |
6.665 |
7.809 |
-1.145 |
CH3CH2COOH |
Propanoic Acid |
5.816 |
6.960 |
-1.144 |
C5H12O |
Propane, 1-ethoxy- |
9.536 |
10.680 |
-1.143 |
Ar |
Argon atom |
0.521 |
1.664 |
-1.143 |
C4H4S |
Thiophene |
7.867 |
9.010 |
-1.143 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.862 |
8.000 |
-1.138 |
C4H10O |
Methyl propyl ether |
7.730 |
8.860 |
-1.130 |
CH2CO |
Ketene |
3.277 |
4.400 |
-1.122 |
C5H10O |
2-Pentanone |
8.810 |
9.930 |
-1.120 |
CH3COCH2CH3 |
2-Butanone |
7.083 |
8.190 |
-1.107 |
Si2H6 |
disilane |
8.308 |
9.410 |
-1.102 |
CHOCHCHCH3 |
2-Butenal |
7.400 |
8.500 |
-1.100 |
CH3CCCH3 |
2-Butyne |
6.384 |
7.480 |
-1.096 |
C3H8O3 |
1,2,3-Propanetriol |
6.766 |
7.860 |
-1.093 |
CH2CHCH2CH2CH3 |
1-pentene |
8.562 |
9.650 |
-1.087 |
C8H18 |
Octane |
14.153 |
15.239 |
-1.086 |
AsH3 |
Arsine |
4.384 |
5.468 |
-1.084 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.474 |
4.549 |
-1.075 |
C5H11N |
Piperidine |
9.248 |
10.320 |
-1.072 |
SeF6 |
Selenium hexafluoride |
4.256 |
5.320 |
-1.064 |
C5H10 |
Cyclopentane |
8.112 |
9.170 |
-1.058 |
C2H6O2 |
1,2-Ethanediol |
4.655 |
5.710 |
-1.055 |
C3H7OC3H7 |
di-n-propyl ether |
11.165 |
12.219 |
-1.055 |
CHOCH2CH2CH3 |
Butanal |
7.135 |
8.180 |
-1.045 |
CH2CHCHO |
Acrolein |
5.338 |
6.379 |
-1.042 |
CH3SH |
Methanethiol |
4.154 |
5.186 |
-1.033 |
SO2 |
Sulfur dioxide |
2.852 |
3.882 |
-1.030 |
C2H2 |
Acetylene |
2.463 |
3.487 |
-1.024 |
P4 |
Phosphorus tetramer |
12.571 |
13.589 |
-1.018 |
C4H2 |
Diacetylene |
5.802 |
6.811 |
-1.009 |
C3H7ONO |
Propyl nitrite |
7.494 |
8.500 |
-1.006 |
C2N2 |
Cyanogen |
4.013 |
5.015 |
-1.001 |
N2H4 |
Hydrazine |
2.461 |
3.460 |
-1.000 |
CH3CH2NH2 |
Ethylamine |
4.870 |
5.870 |
-0.999 |
C5H11N |
Piperidine |
9.321 |
10.320 |
-0.999 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.053 |
8.049 |
-0.996 |
C6H14 |
Hexane |
10.637 |
11.630 |
-0.992 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.889 |
7.880 |
-0.991 |
CH2CHCH2CH2CH3 |
1-pentene |
8.662 |
9.650 |
-0.988 |
CH3COOH |
Acetic acid |
4.162 |
5.149 |
-0.987 |
C4H8O2 |
Ethyl acetate |
7.634 |
8.620 |
-0.986 |
C5H12 |
Pentane |
8.896 |
9.879 |
-0.984 |
CH3NO2 |
Methane, nitro- |
3.825 |
4.800 |
-0.974 |
NF3 |
Nitrogen trifluoride |
1.839 |
2.810 |
-0.971 |
CH3COOCH3 |
methyl acetate |
5.848 |
6.811 |
-0.963 |
NO2 |
Nitrogen dioxide |
1.953 |
2.910 |
-0.958 |
SO3 |
Sulfur trioxide |
3.340 |
4.297 |
-0.957 |
HCOOC2H5 |
Ethyl formate |
5.926 |
6.880 |
-0.955 |
SiF4 |
Silicon tetrafluoride |
2.365 |
3.319 |
-0.954 |
C4H8O2 |
1,4-Dioxane |
7.483 |
8.430 |
-0.947 |
F2SO |
Thionyl Fluoride |
2.980 |
3.927 |
-0.947 |
C3H7OC3H7 |
di-n-propyl ether |
11.273 |
12.219 |
-0.946 |
GeF4 |
Germanium tetrafluoride |
3.107 |
4.050 |
-0.943 |
C4H10O |
1-Butanol |
7.634 |
8.570 |
-0.935 |
C4H10O |
2-Butanol, (.+/-.)- |
7.636 |
8.570 |
-0.933 |
C3H7ONO |
Propyl nitrite |
7.568 |
8.500 |
-0.932 |
CH2CHCH2CH3 |
1-Butene |
6.900 |
7.830 |
-0.930 |
C3H6O3 |
1,3,5-Trioxane |
6.093 |
7.020 |
-0.927 |
CH3CH2CHO |
Propanal |
5.424 |
6.350 |
-0.926 |
C4H10O |
Ethoxy ethane |
7.809 |
8.730 |
-0.920 |
CHONH2 |
formamide |
3.160 |
4.080 |
-0.920 |
CHONH2 |
formamide |
3.160 |
4.080 |
-0.920 |
CH3OCH3 |
Dimethyl ether |
4.244 |
5.160 |
-0.916 |
CF4 |
Carbon tetrafluoride |
1.911 |
2.824 |
-0.913 |
CH3CONH2 |
Acetamide |
4.769 |
5.670 |
-0.900 |
C2H4 |
Ethylene |
3.287 |
4.188 |
-0.900 |
C2H5CN |
ethyl cyanide |
5.340 |
6.240 |
-0.900 |
CH3OCHO |
methyl formate |
4.150 |
5.050 |
-0.900 |
C3F6 |
hexafluoropropene |
4.942 |
5.838 |
-0.896 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.513 |
4.400 |
-0.887 |
CH3CH2OH |
Ethanol |
4.231 |
5.112 |
-0.882 |
C4H5N |
(E)-2-Butenenitrile |
7.325 |
8.201 |
-0.876 |
PF5 |
Phosphorus pentafluoride |
2.779 |
3.650 |
-0.871 |
CHF3 |
Methane, trifluoro- |
1.930 |
2.801 |
-0.871 |
CH2CHCH3 |
Propene |
5.121 |
5.990 |
-0.869 |
N2O |
Nitrous oxide |
2.131 |
2.998 |
-0.867 |
C2H4O |
Ethylene oxide |
3.577 |
4.431 |
-0.854 |
C3H6 |
Cyclopropane |
4.788 |
5.640 |
-0.852 |
C3H5Cl |
1-Propene, 3-chloro- |
6.551 |
7.400 |
-0.850 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.032 |
7.880 |
-0.848 |
SiH4 |
Silane |
3.931 |
4.777 |
-0.846 |
CH3CH2CH2CH3 |
Butane |
7.174 |
8.020 |
-0.846 |
C6H5CN |
phenyl cyanide |
11.140 |
11.981 |
-0.840 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.755 |
9.591 |
-0.836 |
CH3CH(CH3)CH3 |
Isobutane |
7.181 |
8.009 |
-0.829 |
CH3COCH3 |
Acetone |
5.441 |
6.270 |
-0.829 |
CH2F2 |
Methane, difluoro- |
1.938 |
2.761 |
-0.822 |
C2H5SC2H5 |
Diethyl sulfide |
9.740 |
10.549 |
-0.809 |
HCOOH |
Formic acid |
2.533 |
3.319 |
-0.786 |
C3H7OH |
1-Propanol |
5.908 |
6.670 |
-0.762 |
C3H7OH |
1-Propanol |
5.918 |
6.670 |
-0.752 |
HCOOH |
Formic acid |
2.574 |
3.319 |
-0.746 |
CH2CCH2 |
allene |
4.956 |
5.690 |
-0.734 |
H2CO |
Formaldehyde |
2.041 |
2.770 |
-0.728 |
CH3OH |
Methyl alcohol |
2.491 |
3.210 |
-0.718 |
BF3 |
Borane, trifluoro- |
1.709 |
2.420 |
-0.710 |
HCN |
Hydrogen cyanide |
1.891 |
2.593 |
-0.703 |
B |
Boron atom |
2.328 |
3.030 |
-0.702 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.970 |
6.670 |
-0.700 |
NH3 |
Ammonia |
1.404 |
2.103 |
-0.698 |
PH3 |
Phosphine |
3.538 |
4.237 |
-0.698 |
C12H10 |
biphenyl |
18.946 |
19.640 |
-0.694 |
CH3NH2 |
methyl amine |
3.074 |
3.754 |
-0.679 |
O2 |
Oxygen diatomic |
0.893 |
1.562 |
-0.669 |
CH3CN |
Acetonitrile |
3.633 |
4.280 |
-0.646 |
CO2 |
Carbon dioxide |
1.865 |
2.507 |
-0.642 |
H2O |
Water |
0.868 |
1.501 |
-0.634 |
CH3NHCH3 |
Dimethylamine |
4.848 |
5.447 |
-0.599 |
O2 |
Oxygen diatomic |
0.973 |
1.562 |
-0.589 |
NO |
Nitric oxide |
1.111 |
1.698 |
-0.587 |
CH3F |
Methyl fluoride |
1.968 |
2.540 |
-0.572 |
C2H6 |
Ethane |
3.669 |
4.226 |
-0.557 |
F2 |
Fluorine diatomic |
0.653 |
1.160 |
-0.508 |
C3H2N2 |
Malononitrile |
5.291 |
5.790 |
-0.499 |
C2H5F |
fluoroethane |
3.672 |
4.164 |
-0.492 |
C2H6 |
Ethane |
3.739 |
4.226 |
-0.487 |
CH3CHO |
Acetaldehyde |
3.807 |
4.278 |
-0.471 |
C3H8 |
Propane |
5.460 |
5.921 |
-0.461 |
B2H6 |
Diborane |
4.654 |
5.115 |
-0.461 |
CO |
Carbon monoxide |
1.513 |
1.953 |
-0.440 |
N2 |
Nitrogen diatomic |
1.286 |
1.710 |
-0.424 |
N(CH3)3 |
Trimethylamine |
6.652 |
7.076 |
-0.424 |
CH4 |
Methane |
2.027 |
2.448 |
-0.421 |
HF |
Hydrogen fluoride |
0.407 |
0.800 |
-0.394 |
HD |
Deuterium hydride |
0.447 |
0.791 |
-0.343 |
H2 |
Hydrogen diatomic |
0.447 |
0.787 |
-0.340 |
D2 |
Deuterium diatomic |
0.447 |
0.783 |
-0.336 |
CO |
Carbon monoxide |
1.656 |
1.953 |
-0.297 |
GeH4 |
Germane |
4.568 |
4.770 |
-0.202 |
C5H8 |
Spiropentane |
7.864 |
8.049 |
-0.186 |
H2+ |
Hydrogen cation |
0.333 |
0.469 |
-0.137 |
Na |
Sodium atom |
24.098 |
24.110 |
-0.011 |
N2 |
Nitrogen diatomic |
1.706 |
1.710 |
-0.004 |
C5H12 |
Butane, 2-methyl- |
8.845 |
8.770 |
0.075 |
B3N3H6 |
borazine |
8.219 |
8.000 |
0.218 |
Be |
Beryllium atom |
6.276 |
5.600 |
0.676 |
C10H8 |
Azulene |
17.113 |
15.520 |
1.593 |
CaO |
Calcium monoxide |
6.269 |
2.841 |
3.429 |
MgO |
magnesium oxide |
7.298 |
1.750 |
5.548 |