species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.422 |
|
|
C60 |
Buckminsterfullerene |
72.217 |
79.000 |
-6.783 |
ClF3 |
Chlorine trifluoride |
2.942 |
7.483 |
-4.541 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.588 |
12.499 |
-3.911 |
ClF3 |
Chlorine trifluoride |
3.619 |
7.483 |
-3.865 |
SiH3Cl |
chlorosilane |
5.270 |
9.113 |
-3.843 |
C16H10 |
Pyrene |
25.989 |
29.720 |
-3.731 |
C24H12 |
Coronene |
39.170 |
42.499 |
-3.329 |
C14H10 |
Anthracene |
23.544 |
26.700 |
-3.156 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.882 |
10.000 |
-3.118 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.957 |
10.000 |
-3.043 |
C6H5Br |
bromobenzene |
11.720 |
14.700 |
-2.980 |
PBr3 |
Phosphorus tribromide |
11.623 |
14.380 |
-2.757 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.647 |
11.301 |
-2.654 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.267 |
17.886 |
-2.619 |
GeCl4 |
Germanium Tetrachloride |
10.026 |
12.490 |
-2.465 |
PCl3 |
Phosphorus trichloride |
8.272 |
10.634 |
-2.362 |
CHBr3 |
bromoform |
9.486 |
11.840 |
-2.354 |
AsCl3 |
Arsenous trichloride |
9.092 |
11.370 |
-2.279 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.379 |
15.610 |
-2.231 |
BCl3 |
Borane, trichloro- |
6.596 |
8.700 |
-2.104 |
CCl3CHO |
trichloroacetaldehyde |
8.410 |
10.500 |
-2.091 |
SiCl4 |
Silane, tetrachloro- |
9.238 |
11.269 |
-2.032 |
CH2CHCHCH2 |
1,3-Butadiene |
6.857 |
8.881 |
-2.024 |
Cl2CS |
Thiophosgene |
7.633 |
9.573 |
-1.940 |
N2O4 |
Dinitrogen tetroxide |
4.562 |
6.495 |
-1.933 |
CSe2 |
Carbon diselenide |
9.417 |
11.269 |
-1.852 |
C6H15N |
triethylamine |
11.540 |
13.380 |
-1.839 |
BBr3 |
Boron tribromide |
9.519 |
11.351 |
-1.832 |
C10H8 |
naphthalene |
15.576 |
17.400 |
-1.824 |
C2H6O2S |
Dimethyl sulfone |
6.578 |
8.401 |
-1.823 |
C10H22 |
Decane |
17.291 |
19.100 |
-1.808 |
C9H20 |
Nonane |
15.579 |
17.370 |
-1.791 |
CS2 |
Carbon disulfide |
6.964 |
8.749 |
-1.785 |
CH2Br2 |
dibromomethane |
6.898 |
8.680 |
-1.782 |
BeH2 |
beryllium dihydride |
2.561 |
4.340 |
-1.779 |
C6H5CHO |
benzaldehyde |
11.022 |
12.800 |
-1.778 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.623 |
8.401 |
-1.778 |
CCl4 |
Carbon tetrachloride |
8.225 |
10.002 |
-1.777 |
C6H5OCH3 |
Anisole |
11.341 |
13.100 |
-1.758 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.374 |
10.120 |
-1.746 |
SeF6 |
Selenium hexafluoride |
3.643 |
5.320 |
-1.677 |
CH3CHBrCH3 |
i-propyl bromide |
7.935 |
9.600 |
-1.665 |
CH2Cl2 |
Methylene chloride |
5.017 |
6.659 |
-1.643 |
CCl2O |
Phosgene |
5.170 |
6.790 |
-1.620 |
C2H3Br |
vinyl bromide |
5.978 |
7.590 |
-1.612 |
HCCCl |
Chloroacetylene |
4.473 |
6.070 |
-1.596 |
CHFCl2 |
fluorodichloromethane |
5.015 |
6.611 |
-1.595 |
CHCl3 |
Chloroform |
6.599 |
8.129 |
-1.531 |
C5H12 |
Propane, 2,2-dimethyl- |
8.720 |
10.240 |
-1.520 |
C6H10O |
cyclohexanone |
9.552 |
11.061 |
-1.508 |
CH2CHCHCH2 |
1,3-Butadiene |
7.386 |
8.881 |
-1.494 |
C6H5CHCH2 |
Styrene |
12.918 |
14.409 |
-1.491 |
PF3 |
Phosphorus trifluoride |
2.935 |
4.414 |
-1.479 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.591 |
8.030 |
-1.439 |
C6H12 |
Cyclohexane |
9.564 |
11.000 |
-1.436 |
BrCN |
Cyanogen bromide |
4.389 |
5.824 |
-1.435 |
C3H8O2 |
Methane, dimethoxy- |
6.278 |
7.700 |
-1.422 |
C3F8 |
perfluoropropane |
5.109 |
6.525 |
-1.415 |
CHClCCl2 |
Trichloroethylene |
8.338 |
9.751 |
-1.413 |
C6H4O2 |
parabenzoquinone |
9.822 |
11.229 |
-1.408 |
C10H16 |
adamantane |
14.531 |
15.930 |
-1.399 |
C6H5OH |
phenol |
9.516 |
10.909 |
-1.393 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.780 |
8.161 |
-1.380 |
C6H12 |
Cyclohexane |
9.624 |
11.000 |
-1.376 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.124 |
6.499 |
-1.376 |
CF2Cl2 |
difluorodichloromethane |
5.001 |
6.370 |
-1.369 |
C2H8N2 |
Ethylenediamine |
5.833 |
7.200 |
-1.368 |
C8H18 |
Octane |
13.872 |
15.239 |
-1.367 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.796 |
8.150 |
-1.354 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.149 |
6.499 |
-1.350 |
CH3CH2Cl |
Ethyl chloride |
5.248 |
6.590 |
-1.342 |
CF3Br |
Bromotrifluoromethane |
4.309 |
5.650 |
-1.341 |
C2H3Cl |
Ethene, chloro- |
5.070 |
6.410 |
-1.340 |
C5H12O |
Propane, 1-ethoxy- |
9.341 |
10.680 |
-1.339 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.666 |
8.000 |
-1.334 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.639 |
7.969 |
-1.331 |
CH3CH2CH2CN |
Butanenitrile |
7.074 |
8.400 |
-1.326 |
C5H8O |
Cyclopentanone |
7.929 |
9.250 |
-1.321 |
C5H10O |
3-Pentanone |
8.610 |
9.930 |
-1.320 |
C5H11N |
Piperidine |
9.012 |
10.320 |
-1.308 |
C3H7NO |
dimethylformamide |
6.506 |
7.809 |
-1.303 |
C6H5F |
Fluorobenzene |
8.898 |
10.200 |
-1.302 |
C3H7OC3H7 |
di-n-propyl ether |
10.923 |
12.219 |
-1.296 |
SF6 |
Sulfur Hexafluoride |
3.201 |
4.490 |
-1.289 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.487 |
7.769 |
-1.282 |
CH3SCH3 |
Dimethyl sulfide |
6.269 |
7.550 |
-1.281 |
C2H4S |
Thiirane |
5.635 |
6.910 |
-1.275 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.614 |
9.879 |
-1.265 |
GeF4 |
Germanium tetrafluoride |
2.785 |
4.050 |
-1.265 |
C5H5N |
Pyridine |
8.231 |
9.493 |
-1.262 |
C3H8O2 |
Methane, dimethoxy- |
6.442 |
7.700 |
-1.258 |
H2Se |
Hydrogen selenide |
3.519 |
4.770 |
-1.251 |
C6H12 |
hex-1-ene |
10.400 |
11.650 |
-1.250 |
C4H10O |
Methyl propyl ether |
7.618 |
8.860 |
-1.242 |
Cl2 |
Chlorine diatomic |
3.370 |
4.610 |
-1.240 |
C4H6O2 |
2,3-Butanedione |
6.968 |
8.201 |
-1.233 |
C3H8O3 |
1,2,3-Propanetriol |
6.631 |
7.860 |
-1.228 |
CH3CH2COOH |
Propanoic Acid |
5.734 |
6.960 |
-1.226 |
NH2CH2CH2CH3 |
1-Propanamine |
6.479 |
7.700 |
-1.221 |
CH2ClCH2OH |
2-Chloroethanol |
5.668 |
6.880 |
-1.212 |
C3H7ONO |
Propyl nitrite |
7.291 |
8.500 |
-1.209 |
CH3COCH2CH3 |
2-Butanone |
6.985 |
8.190 |
-1.205 |
CH3Br |
methyl bromide |
4.408 |
5.610 |
-1.202 |
C3H7OC3H7 |
di-n-propyl ether |
11.020 |
12.219 |
-1.200 |
C7H16 |
heptane |
12.171 |
13.371 |
-1.200 |
CF3Cl |
Methane, chlorotrifluoro- |
3.451 |
4.650 |
-1.199 |
Br2 |
Bromine diatomic |
5.240 |
6.431 |
-1.191 |
C4H8O2 |
1,4-Dioxane |
7.245 |
8.430 |
-1.185 |
CH3CH2SH |
ethanethiol |
6.197 |
7.380 |
-1.183 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.653 |
7.830 |
-1.177 |
CHOCHCHCH3 |
2-Butenal |
7.332 |
8.500 |
-1.168 |
C3H7ONO |
Propyl nitrite |
7.335 |
8.500 |
-1.165 |
C4H8O2 |
Ethyl acetate |
7.463 |
8.620 |
-1.157 |
C5H10 |
2-Pentene, (E)- |
8.683 |
9.839 |
-1.157 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.574 |
13.729 |
-1.155 |
C3H4N2 |
1H-Pyrazole |
6.077 |
7.230 |
-1.153 |
C6H14 |
Hexane |
10.477 |
11.630 |
-1.153 |
CH3CH2SH |
ethanethiol |
6.229 |
7.380 |
-1.150 |
C5H10 |
Cyclopentane |
8.021 |
9.170 |
-1.149 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.855 |
8.000 |
-1.146 |
CHOCH2CH2CH3 |
Butanal |
7.038 |
8.180 |
-1.142 |
Si2H6 |
disilane |
8.272 |
9.410 |
-1.137 |
CH3CH2CH2Br |
n-propyl bromide |
7.938 |
9.070 |
-1.132 |
C4H5N |
Pyrrole |
6.813 |
7.940 |
-1.127 |
SO3 |
Sulfur trioxide |
3.171 |
4.297 |
-1.126 |
C6H5Cl |
chlorobenzene |
10.734 |
11.861 |
-1.126 |
P4 |
Phosphorus tetramer |
12.472 |
13.589 |
-1.117 |
C4H4O |
Furan |
6.115 |
7.230 |
-1.115 |
C2F6 |
hexafluoroethane |
3.560 |
4.668 |
-1.108 |
CHCCH2CH3 |
1-Butyne |
6.302 |
7.410 |
-1.107 |
HBr |
hydrogen bromide |
2.513 |
3.616 |
-1.103 |
CH2CHCHO |
Acrolein |
5.283 |
6.379 |
-1.096 |
CF3CHF2 |
pentafluoroethane |
3.534 |
4.623 |
-1.089 |
C2H5Br |
Ethyl bromide |
6.193 |
7.280 |
-1.087 |
C5H12 |
Pentane |
8.795 |
9.879 |
-1.085 |
C4H10O |
2-Butanol, (.+/-.)- |
7.495 |
8.570 |
-1.074 |
C2H6O2 |
1,2-Ethanediol |
4.637 |
5.710 |
-1.073 |
C6H5CH3 |
toluene |
10.793 |
11.861 |
-1.068 |
C4H10O |
Ethoxy ethane |
7.669 |
8.730 |
-1.060 |
CH3COOCH3 |
methyl acetate |
5.751 |
6.811 |
-1.060 |
CH3CCCH3 |
2-Butyne |
6.423 |
7.480 |
-1.057 |
HCOOC2H5 |
Ethyl formate |
5.824 |
6.880 |
-1.056 |
OCS |
Carbonyl sulfide |
4.039 |
5.090 |
-1.052 |
C3H6O3 |
1,3,5-Trioxane |
5.972 |
7.020 |
-1.047 |
C3H4N2 |
1H-Imidazole |
6.051 |
7.090 |
-1.039 |
CH3CH2NH2 |
Ethylamine |
4.832 |
5.870 |
-1.038 |
CH2CHCH2CH2CH3 |
1-pentene |
8.615 |
9.650 |
-1.035 |
C4H10O |
1-Butanol |
7.536 |
8.570 |
-1.033 |
F2SO |
Thionyl Fluoride |
2.894 |
3.927 |
-1.033 |
CH3COOH |
Acetic acid |
4.119 |
5.149 |
-1.031 |
CH2FCl |
fluorochloromethane |
3.484 |
4.509 |
-1.025 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.027 |
8.049 |
-1.023 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.531 |
4.549 |
-1.019 |
C6H6 |
Benzene |
8.963 |
9.959 |
-0.997 |
SO2 |
Sulfur dioxide |
2.890 |
3.882 |
-0.992 |
CH3CONH2 |
Acetamide |
4.699 |
5.670 |
-0.971 |
CH3CH2CHO |
Propanal |
5.383 |
6.350 |
-0.967 |
CHF2Cl |
difluorochloromethane |
3.474 |
4.440 |
-0.965 |
CH3CCH |
propyne |
4.587 |
5.550 |
-0.963 |
CHONH2 |
formamide |
3.123 |
4.080 |
-0.956 |
CHONH2 |
formamide |
3.124 |
4.080 |
-0.956 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.643 |
9.591 |
-0.948 |
CH2CHCH2CH2CH3 |
1-pentene |
8.703 |
9.650 |
-0.947 |
P |
Phosphorus atom |
2.691 |
3.630 |
-0.939 |
H2S |
Hydrogen sulfide |
2.692 |
3.631 |
-0.939 |
CH2CO |
Ketene |
3.470 |
4.400 |
-0.930 |
AsH3 |
Arsine |
4.542 |
5.468 |
-0.926 |
CH2CHCHO |
Acrolein |
5.453 |
6.379 |
-0.926 |
C12H10 |
biphenyl |
18.715 |
19.640 |
-0.925 |
C2N2 |
Cyanogen |
4.090 |
5.015 |
-0.924 |
CH3OCHO |
methyl formate |
4.131 |
5.050 |
-0.920 |
SiF4 |
Silicon tetrafluoride |
2.400 |
3.319 |
-0.919 |
NF3 |
Nitrogen trifluoride |
1.893 |
2.810 |
-0.917 |
CH3Cl |
Methyl chloride |
3.512 |
4.416 |
-0.904 |
CH3CH(CH3)CH3 |
Isobutane |
7.107 |
8.009 |
-0.902 |
CH3OCH3 |
Dimethyl ether |
4.260 |
5.160 |
-0.900 |
CH3NO2 |
Methane, nitro- |
3.900 |
4.800 |
-0.900 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.982 |
7.880 |
-0.898 |
C4H5N |
(E)-2-Butenenitrile |
7.304 |
8.201 |
-0.896 |
CH3COCH3 |
Acetone |
5.374 |
6.270 |
-0.896 |
PF5 |
Phosphorus pentafluoride |
2.756 |
3.650 |
-0.893 |
CH3CH2CH2CH3 |
Butane |
7.129 |
8.020 |
-0.891 |
N2H4 |
Hydrazine |
2.574 |
3.460 |
-0.886 |
Cl |
Chlorine atom |
1.297 |
2.180 |
-0.883 |
CH3CH2OH |
Ethanol |
4.237 |
5.112 |
-0.875 |
C4H4S |
Thiophene |
8.139 |
9.010 |
-0.871 |
O3 |
Ozone |
2.223 |
3.079 |
-0.856 |
C2H5CN |
ethyl cyanide |
5.387 |
6.240 |
-0.853 |
C3F6 |
hexafluoropropene |
4.999 |
5.838 |
-0.840 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.568 |
4.400 |
-0.832 |
CH2CHCH2CH3 |
1-Butene |
7.004 |
7.830 |
-0.826 |
As4 |
Arsenic tetramer |
16.469 |
17.293 |
-0.824 |
C2H4O |
Ethylene oxide |
3.610 |
4.431 |
-0.821 |
C6H5CN |
phenyl cyanide |
11.160 |
11.981 |
-0.820 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.864 |
6.670 |
-0.806 |
CF4 |
Carbon tetrafluoride |
2.021 |
2.824 |
-0.804 |
C3H7OH |
1-Propanol |
5.867 |
6.670 |
-0.803 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.084 |
7.880 |
-0.797 |
NO2 |
Nitrogen dioxide |
2.116 |
2.910 |
-0.795 |
C3H6 |
Cyclopropane |
4.847 |
5.640 |
-0.793 |
C3H7OH |
1-Propanol |
5.878 |
6.670 |
-0.792 |
HCl |
Hydrogen chloride |
1.723 |
2.515 |
-0.792 |
HCOOH |
Formic acid |
2.530 |
3.319 |
-0.790 |
CHF3 |
Methane, trifluoro- |
2.013 |
2.801 |
-0.788 |
N2O |
Nitrous oxide |
2.229 |
2.998 |
-0.768 |
HCOOH |
Formic acid |
2.566 |
3.319 |
-0.754 |
C6F6 |
hexafluorobenzene |
8.830 |
9.580 |
-0.750 |
C2H5SC2H5 |
Diethyl sulfide |
9.803 |
10.549 |
-0.747 |
CH2F2 |
Methane, difluoro- |
2.017 |
2.761 |
-0.744 |
C4H2 |
Diacetylene |
6.087 |
6.811 |
-0.724 |
CH2CHCH3 |
Propene |
5.281 |
5.990 |
-0.709 |
CH3SH |
Methanethiol |
4.482 |
5.186 |
-0.705 |
BF3 |
Borane, trifluoro- |
1.723 |
2.420 |
-0.697 |
Ar |
Argon atom |
0.971 |
1.664 |
-0.693 |
C2H2 |
Acetylene |
2.817 |
3.487 |
-0.669 |
SiH4 |
Silane |
4.114 |
4.777 |
-0.663 |
C2H4 |
Ethylene |
3.531 |
4.188 |
-0.656 |
H2CO |
Formaldehyde |
2.119 |
2.770 |
-0.651 |
CH3OH |
Methyl alcohol |
2.570 |
3.210 |
-0.639 |
CH3NH2 |
methyl amine |
3.155 |
3.754 |
-0.599 |
CH3NHCH3 |
Dimethylamine |
4.852 |
5.447 |
-0.595 |
NH3 |
Ammonia |
1.511 |
2.103 |
-0.591 |
CO2 |
Carbon dioxide |
1.944 |
2.507 |
-0.563 |
CH3CN |
Acetonitrile |
3.731 |
4.280 |
-0.549 |
H2O |
Water |
0.954 |
1.501 |
-0.547 |
C3H5Cl |
1-Propene, 3-chloro- |
6.862 |
7.400 |
-0.539 |
N(CH3)3 |
Trimethylamine |
6.553 |
7.076 |
-0.523 |
HCN |
Hydrogen cyanide |
2.070 |
2.593 |
-0.523 |
B2H6 |
Diborane |
4.595 |
5.115 |
-0.520 |
O2 |
Oxygen diatomic |
1.055 |
1.562 |
-0.507 |
CH3CHO |
Acetaldehyde |
3.785 |
4.278 |
-0.494 |
CH3F |
Methyl fluoride |
2.063 |
2.540 |
-0.477 |
C2H5F |
fluoroethane |
3.702 |
4.164 |
-0.462 |
NO |
Nitric oxide |
1.245 |
1.698 |
-0.453 |
C3H8 |
Propane |
5.472 |
5.921 |
-0.450 |
PH3 |
Phosphine |
3.791 |
4.237 |
-0.446 |
N2 |
Nitrogen diatomic |
1.271 |
1.710 |
-0.439 |
C2H6 |
Ethane |
3.791 |
4.226 |
-0.436 |
FCN |
Cyanogen fluoride |
2.136 |
2.550 |
-0.414 |
C2H6 |
Ethane |
3.820 |
4.226 |
-0.406 |
C3H2N2 |
Malononitrile |
5.387 |
5.790 |
-0.402 |
CH2CCH2 |
allene |
5.297 |
5.690 |
-0.393 |
O2 |
Oxygen diatomic |
1.189 |
1.562 |
-0.373 |
CO |
Carbon monoxide |
1.589 |
1.953 |
-0.364 |
F2 |
Fluorine diatomic |
0.811 |
1.160 |
-0.349 |
N2 |
Nitrogen diatomic |
1.387 |
1.710 |
-0.323 |
HF |
Hydrogen fluoride |
0.488 |
0.800 |
-0.312 |
CO |
Carbon monoxide |
1.641 |
1.953 |
-0.312 |
CH4 |
Methane |
2.154 |
2.448 |
-0.294 |
B |
Boron atom |
2.775 |
3.030 |
-0.255 |
C5H8 |
Spiropentane |
7.804 |
8.049 |
-0.245 |
Ne |
Neon atom |
0.152 |
0.381 |
-0.229 |
HD |
Deuterium hydride |
0.577 |
0.791 |
-0.213 |
GeH4 |
Germane |
4.559 |
4.770 |
-0.211 |
H2 |
Hydrogen diatomic |
0.577 |
0.787 |
-0.210 |
D2 |
Deuterium diatomic |
0.577 |
0.783 |
-0.206 |
B3N3H6 |
borazine |
7.828 |
8.000 |
-0.173 |
H2+ |
Hydrogen cation |
0.390 |
0.469 |
-0.079 |
C5H12 |
Butane, 2-methyl- |
8.721 |
8.770 |
-0.049 |
Li |
Lithium atom |
25.000 |
24.330 |
0.670 |
Mg |
Magnesium atom |
12.025 |
10.600 |
1.425 |
CaO |
Calcium monoxide |
4.546 |
2.841 |
1.705 |
C10H8 |
Azulene |
17.406 |
15.520 |
1.886 |
Na |
Sodium atom |
27.889 |
24.110 |
3.780 |
MgO |
magnesium oxide |
9.714 |
1.750 |
7.964 |