species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.968 |
|
|
C60 |
Buckminsterfullerene |
68.735 |
79.000 |
-10.265 |
TiCl4 |
Titanium tetrachloride |
9.625 |
15.001 |
-5.376 |
C24H12 |
Coronene |
37.421 |
42.499 |
-5.078 |
C16H10 |
Pyrene |
24.780 |
29.720 |
-4.940 |
ClF3 |
Chlorine trifluoride |
2.718 |
7.483 |
-4.766 |
SiH3Cl |
chlorosilane |
4.525 |
9.113 |
-4.588 |
SiH3Cl |
chlorosilane |
4.525 |
9.113 |
-4.588 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.053 |
12.499 |
-4.447 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.500 |
17.886 |
-4.386 |
PBr3 |
Phosphorus tribromide |
10.212 |
14.380 |
-4.168 |
C6H5Br |
bromobenzene |
10.794 |
14.700 |
-3.906 |
ClF3 |
Chlorine trifluoride |
3.596 |
7.483 |
-3.887 |
NaLi |
lithium sodium |
36.289 |
39.999 |
-3.710 |
NaLi |
lithium sodium |
36.289 |
39.999 |
-3.710 |
CHBr3 |
bromoform |
8.190 |
11.840 |
-3.650 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.357 |
10.000 |
-3.643 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.421 |
10.000 |
-3.579 |
PCl3 |
Phosphorus trichloride |
7.192 |
10.634 |
-3.442 |
GeCl4 |
Germanium Tetrachloride |
9.103 |
12.490 |
-3.388 |
SiCl4 |
Silane, tetrachloro- |
7.947 |
11.269 |
-3.323 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.055 |
11.301 |
-3.245 |
AsCl3 |
Arsenous trichloride |
8.244 |
11.370 |
-3.126 |
BBr3 |
Boron tribromide |
8.281 |
11.351 |
-3.070 |
CCl3CHO |
trichloroacetaldehyde |
7.463 |
10.500 |
-3.037 |
BCl3 |
Borane, trichloro- |
5.739 |
8.700 |
-2.961 |
BCl3 |
Borane, trichloro- |
5.739 |
8.700 |
-2.961 |
CCl4 |
Carbon tetrachloride |
7.052 |
10.002 |
-2.950 |
CCl4 |
Carbon tetrachloride |
7.053 |
10.002 |
-2.949 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.371 |
10.260 |
-2.889 |
C5H12O |
1-Pentanol |
8.748 |
11.581 |
-2.833 |
Cl2CS |
Thiophosgene |
6.745 |
9.573 |
-2.827 |
CH2Br2 |
dibromomethane |
5.908 |
8.680 |
-2.772 |
CH2Br2 |
dibromomethane |
5.908 |
8.680 |
-2.772 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.885 |
15.610 |
-2.725 |
CFCl3 |
Trichloromonofluoromethane |
5.591 |
8.249 |
-2.658 |
C10H8 |
naphthalene |
14.752 |
17.400 |
-2.647 |
C10H8 |
naphthalene |
14.752 |
17.400 |
-2.647 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.496 |
10.120 |
-2.623 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.812 |
8.401 |
-2.588 |
CS2 |
Carbon disulfide |
6.220 |
8.749 |
-2.529 |
CS2 |
Carbon disulfide |
6.220 |
8.749 |
-2.529 |
C10H22 |
Decane |
16.594 |
19.100 |
-2.506 |
CHCl3 |
Chloroform |
5.624 |
8.129 |
-2.506 |
CHCl3 |
Chloroform |
5.624 |
8.129 |
-2.505 |
C6H5OCH3 |
Anisole |
10.636 |
13.100 |
-2.463 |
C6H5CHO |
benzaldehyde |
10.339 |
12.800 |
-2.461 |
C6H5CHO |
benzaldehyde |
10.339 |
12.800 |
-2.461 |
CHClCCl2 |
Trichloroethylene |
7.307 |
9.751 |
-2.443 |
CH2CHCHCH2 |
1,3-Butadiene |
6.444 |
8.881 |
-2.436 |
C9H20 |
Nonane |
14.944 |
17.370 |
-2.426 |
CSe2 |
Carbon diselenide |
8.852 |
11.269 |
-2.417 |
CH2Cl2 |
Methylene chloride |
4.258 |
6.659 |
-2.401 |
CH2Cl2 |
Methylene chloride |
4.259 |
6.659 |
-2.400 |
CHFCl2 |
fluorodichloromethane |
4.229 |
6.611 |
-2.381 |
CCl2O |
Phosgene |
4.424 |
6.790 |
-2.366 |
C6H15N |
triethylamine |
11.017 |
13.380 |
-2.362 |
N2O4 |
Dinitrogen tetroxide |
4.167 |
6.495 |
-2.328 |
N2O4 |
Dinitrogen tetroxide |
4.168 |
6.495 |
-2.327 |
HCCCl |
Chloroacetylene |
3.768 |
6.070 |
-2.302 |
C5H11Cl |
Pentane, 1-chloro- |
9.699 |
12.000 |
-2.301 |
HI |
Hydrogen iodide |
3.175 |
5.453 |
-2.278 |
HI |
Hydrogen iodide |
3.175 |
5.453 |
-2.278 |
CH3CHBrCH3 |
i-propyl bromide |
7.324 |
9.600 |
-2.276 |
C2H3Br |
vinyl bromide |
5.326 |
7.590 |
-2.264 |
C2H6O2S |
Dimethyl sulfone |
6.149 |
8.401 |
-2.252 |
C2H6O2S |
Dimethyl sulfone |
6.149 |
8.401 |
-2.252 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
5.789 |
8.030 |
-2.241 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.489 |
13.729 |
-2.240 |
C6H5CHCH2 |
Styrene |
12.180 |
14.409 |
-2.230 |
CF2Cl2 |
difluorodichloromethane |
4.166 |
6.370 |
-2.204 |
CF2Cl2 |
difluorodichloromethane |
4.166 |
6.370 |
-2.204 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
5.972 |
8.150 |
-2.178 |
C3F8 |
perfluoropropane |
4.382 |
6.525 |
-2.142 |
Br2 |
Bromine diatomic |
4.331 |
6.431 |
-2.100 |
CH3I |
methyl iodide |
5.235 |
7.325 |
-2.090 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.918 |
8.000 |
-2.082 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.079 |
8.161 |
-2.081 |
CF3Br |
Bromotrifluoromethane |
3.602 |
5.650 |
-2.048 |
CF3Br |
Bromotrifluoromethane |
3.602 |
5.650 |
-2.048 |
BrCN |
Cyanogen bromide |
3.777 |
5.824 |
-2.047 |
BrCN |
Cyanogen bromide |
3.777 |
5.824 |
-2.047 |
C6H5OH |
phenol |
8.901 |
10.909 |
-2.008 |
C6H4O2 |
parabenzoquinone |
9.254 |
11.229 |
-1.975 |
Cl2 |
Chlorine diatomic |
2.642 |
4.610 |
-1.968 |
Cl2 |
Chlorine diatomic |
2.642 |
4.610 |
-1.968 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
5.867 |
7.830 |
-1.963 |
C6H5NH2 |
aniline |
9.618 |
11.581 |
-1.962 |
BeH2 |
beryllium dihydride |
2.384 |
4.340 |
-1.956 |
BeH2 |
beryllium dihydride |
2.384 |
4.340 |
-1.956 |
C6H5Cl |
chlorobenzene |
9.916 |
11.861 |
-1.945 |
C6H5NO2 |
Nitrobenzene |
10.316 |
12.259 |
-1.943 |
C8H18 |
Octane |
13.299 |
15.239 |
-1.941 |
C3H8O2 |
Methane, dimethoxy- |
5.770 |
7.700 |
-1.930 |
CH2CHCHCH2 |
1,3-Butadiene |
6.963 |
8.881 |
-1.917 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.093 |
8.000 |
-1.908 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.595 |
6.499 |
-1.904 |
C12H10 |
biphenyl |
17.737 |
19.640 |
-1.903 |
C2H3Cl |
Ethene, chloro- |
4.523 |
6.410 |
-1.888 |
C6H5F |
Fluorobenzene |
8.315 |
10.200 |
-1.885 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.617 |
6.499 |
-1.883 |
C5H12 |
Propane, 2,2-dimethyl- |
8.358 |
10.240 |
-1.882 |
SeF6 |
Selenium hexafluoride |
3.446 |
5.320 |
-1.873 |
PF3 |
Phosphorus trifluoride |
2.563 |
4.414 |
-1.851 |
C5H12O |
Propane, 1-ethoxy- |
8.846 |
10.680 |
-1.833 |
C3H7OC3H7 |
di-n-propyl ether |
10.386 |
12.219 |
-1.833 |
CH3CH2Cl |
Ethyl chloride |
4.759 |
6.590 |
-1.831 |
CH3Br |
methyl bromide |
3.790 |
5.610 |
-1.820 |
CH3Br |
methyl bromide |
3.790 |
5.610 |
-1.820 |
CF3Cl |
Methane, chlorotrifluoro- |
2.834 |
4.650 |
-1.816 |
CF3Cl |
Methane, chlorotrifluoro- |
2.834 |
4.650 |
-1.816 |
C5H5N |
Pyridine |
7.689 |
9.493 |
-1.805 |
CH3CH2CH2Br |
n-propyl bromide |
7.274 |
9.070 |
-1.796 |
Si2H6 |
disilane |
7.614 |
9.410 |
-1.796 |
Si2H6 |
disilane |
7.614 |
9.410 |
-1.796 |
CH3SCH3 |
Dimethyl sulfide |
5.759 |
7.550 |
-1.791 |
CH3SCH3 |
Dimethyl sulfide |
5.759 |
7.550 |
-1.791 |
C6H10 |
1-Hexyne |
9.119 |
10.900 |
-1.782 |
C5H10O |
3-Pentanone |
8.150 |
9.930 |
-1.780 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.193 |
7.969 |
-1.776 |
C3H8O2 |
Methane, dimethoxy- |
5.926 |
7.700 |
-1.773 |
C6H12 |
Cyclohexane |
9.227 |
11.000 |
-1.773 |
C10H16 |
adamantane |
14.158 |
15.930 |
-1.772 |
C3H7NO |
dimethylformamide |
6.044 |
7.809 |
-1.765 |
C3H7NO |
dimethylformamide |
6.044 |
7.809 |
-1.765 |
CH2ClCH2OH |
2-Chloroethanol |
5.116 |
6.880 |
-1.764 |
C3H7OC3H7 |
di-n-propyl ether |
10.470 |
12.219 |
-1.749 |
C2H8N2 |
Ethylenediamine |
5.457 |
7.200 |
-1.743 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.138 |
9.879 |
-1.742 |
SF6 |
Sulfur Hexafluoride |
2.748 |
4.490 |
-1.742 |
SF6 |
Sulfur Hexafluoride |
2.748 |
4.490 |
-1.742 |
C6H12 |
hex-1-ene |
9.909 |
11.650 |
-1.741 |
C5H10O |
2-Pentanone |
8.198 |
9.930 |
-1.731 |
CH3CH2CH2CN |
Butanenitrile |
6.671 |
8.400 |
-1.729 |
P |
Phosphorus atom |
1.915 |
3.630 |
-1.715 |
C7H16 |
heptane |
11.659 |
13.371 |
-1.711 |
C2H5Br |
Ethyl bromide |
5.579 |
7.280 |
-1.701 |
C6H12 |
Cyclohexane |
9.299 |
11.000 |
-1.701 |
C3H8O3 |
1,2,3-Propanetriol |
6.159 |
7.860 |
-1.701 |
C2H4S |
Thiirane |
5.210 |
6.910 |
-1.700 |
C2H4S |
Thiirane |
5.210 |
6.910 |
-1.700 |
C4H6O2 |
2,3-Butanedione |
6.511 |
8.201 |
-1.690 |
C4H10O |
Methyl propyl ether |
7.173 |
8.860 |
-1.687 |
HBr |
hydrogen bromide |
1.931 |
3.616 |
-1.685 |
C6H5CH3 |
toluene |
10.181 |
11.861 |
-1.680 |
C5H11N |
Piperidine |
8.642 |
10.320 |
-1.678 |
C5H8O |
Cyclopentanone |
7.575 |
9.250 |
-1.675 |
C2F6 |
hexafluoroethane |
3.012 |
4.668 |
-1.656 |
C3H7ONO |
Propyl nitrite |
6.848 |
8.500 |
-1.652 |
C4H8O2 |
Ethyl acetate |
6.979 |
8.620 |
-1.641 |
CH3CH2SH |
ethanethiol |
5.747 |
7.380 |
-1.633 |
CH3CH2SH |
ethanethiol |
5.747 |
7.380 |
-1.633 |
CH3CH2COOH |
Propanoic Acid |
5.329 |
6.960 |
-1.631 |
C5H11N |
Piperidine |
8.695 |
10.320 |
-1.624 |
C4H5N |
Pyrrole |
6.316 |
7.940 |
-1.623 |
C4H5N |
Pyrrole |
6.316 |
7.940 |
-1.623 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.147 |
7.769 |
-1.622 |
OCS |
Carbonyl sulfide |
3.471 |
5.090 |
-1.619 |
OCS |
Carbonyl sulfide |
3.471 |
5.090 |
-1.619 |
H2Se |
Hydrogen selenide |
3.155 |
4.770 |
-1.615 |
H2Se |
Hydrogen selenide |
3.155 |
4.770 |
-1.615 |
C3H7ONO |
Propyl nitrite |
6.887 |
8.500 |
-1.613 |
CHOCHCHCH3 |
2-Butenal |
6.891 |
8.500 |
-1.609 |
C6H14 |
Hexane |
10.026 |
11.630 |
-1.603 |
C3H4N2 |
1H-Pyrazole |
5.627 |
7.230 |
-1.603 |
C4H8O2 |
1,4-Dioxane |
6.830 |
8.430 |
-1.600 |
CH3COCH2CH3 |
2-Butanone |
6.592 |
8.190 |
-1.599 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.407 |
8.000 |
-1.593 |
CHCCH2CH3 |
1-Butyne |
5.823 |
7.410 |
-1.587 |
C5H10 |
2-Pentene, (E)- |
8.255 |
9.839 |
-1.584 |
C4H4O |
Furan |
5.649 |
7.230 |
-1.581 |
C4H4O |
Furan |
5.649 |
7.230 |
-1.581 |
CF3CHF2 |
pentafluoroethane |
3.043 |
4.623 |
-1.580 |
NH2CH2CH2CH3 |
1-Propanamine |
6.123 |
7.700 |
-1.576 |
CH3CH2SH |
ethanethiol |
5.805 |
7.380 |
-1.575 |
GeF4 |
Germanium tetrafluoride |
2.480 |
4.050 |
-1.570 |
GeF4 |
Germanium tetrafluoride |
2.480 |
4.050 |
-1.570 |
CH2FCl |
fluorochloromethane |
2.956 |
4.509 |
-1.553 |
C6H6 |
Benzene |
8.415 |
9.959 |
-1.544 |
C6H6 |
Benzene |
8.415 |
9.959 |
-1.544 |
CH3CCCH3 |
2-Butyne |
5.941 |
7.480 |
-1.539 |
CHF2Cl |
difluorochloromethane |
2.903 |
4.440 |
-1.536 |
CHOCH2CH2CH3 |
Butanal |
6.647 |
8.180 |
-1.533 |
C3H6O3 |
1,3,5-Trioxane |
5.500 |
7.020 |
-1.519 |
C3H6O3 |
1,3,5-Trioxane |
5.500 |
7.020 |
-1.519 |
C6F6 |
hexafluorobenzene |
8.071 |
9.580 |
-1.509 |
C3H4N2 |
1H-Imidazole |
5.590 |
7.090 |
-1.500 |
C3H4N2 |
1H-Imidazole |
5.590 |
7.090 |
-1.500 |
C4H10O |
Ethoxy ethane |
7.230 |
8.730 |
-1.499 |
C4H10O |
Ethoxy ethane |
7.231 |
8.730 |
-1.498 |
CH2CHCHO |
Acrolein |
4.894 |
6.379 |
-1.486 |
C6H5CN |
phenyl cyanide |
10.499 |
11.981 |
-1.482 |
CH3COOCH3 |
methyl acetate |
5.329 |
6.811 |
-1.482 |
HCOOC2H5 |
Ethyl formate |
5.403 |
6.880 |
-1.477 |
C5H12 |
Pentane |
8.404 |
9.879 |
-1.476 |
Cl |
Chlorine atom |
0.712 |
2.180 |
-1.468 |
Cl |
Chlorine atom |
0.712 |
2.180 |
-1.468 |
Cl |
Chlorine atom |
0.712 |
2.180 |
-1.468 |
C4H10O |
2-Butanol, (.+/-.)- |
7.107 |
8.570 |
-1.463 |
C4H4S |
Thiophene |
7.547 |
9.010 |
-1.462 |
CH2CHCH2CH2CH3 |
1-pentene |
8.192 |
9.650 |
-1.458 |
C5H10 |
Cyclopentane |
7.714 |
9.170 |
-1.455 |
C5H10 |
Cyclopentane |
7.714 |
9.170 |
-1.455 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.101 |
4.549 |
-1.448 |
SO3 |
Sulfur trioxide |
2.856 |
4.297 |
-1.441 |
SO3 |
Sulfur trioxide |
2.857 |
4.297 |
-1.441 |
C3F6 |
hexafluoropropene |
4.398 |
5.838 |
-1.440 |
C4H10O |
1-Butanol |
7.135 |
8.570 |
-1.435 |
C2H6O2 |
1,2-Ethanediol |
4.279 |
5.710 |
-1.431 |
C4H2 |
Diacetylene |
5.400 |
6.811 |
-1.411 |
C4H2 |
Diacetylene |
5.400 |
6.811 |
-1.411 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.640 |
8.049 |
-1.410 |
CH3CCH |
propyne |
4.142 |
5.550 |
-1.408 |
CH3CCH |
propyne |
4.142 |
5.550 |
-1.408 |
CH3Cl |
Methyl chloride |
3.008 |
4.416 |
-1.408 |
CH3Cl |
Methyl chloride |
3.009 |
4.416 |
-1.407 |
CH3Cl |
Methyl chloride |
3.009 |
4.416 |
-1.407 |
SiF4 |
Silicon tetrafluoride |
1.931 |
3.319 |
-1.388 |
H2S |
Hydrogen sulfide |
2.251 |
3.631 |
-1.379 |
H2S |
Hydrogen sulfide |
2.251 |
3.631 |
-1.379 |
H2S |
Hydrogen sulfide |
2.251 |
3.631 |
-1.379 |
CH2CHCH2CH2CH3 |
1-pentene |
8.271 |
9.650 |
-1.379 |
PF5 |
Phosphorus pentafluoride |
2.276 |
3.650 |
-1.374 |
PF5 |
Phosphorus pentafluoride |
2.276 |
3.650 |
-1.374 |
CH3COOH |
Acetic acid |
3.777 |
5.149 |
-1.372 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.224 |
9.591 |
-1.367 |
F2SO |
Thionyl Fluoride |
2.591 |
3.927 |
-1.336 |
CH3CONH2 |
Acetamide |
4.335 |
5.670 |
-1.335 |
C4H5N |
(E)-2-Butenenitrile |
6.869 |
8.201 |
-1.332 |
CH3CH2NH2 |
Ethylamine |
4.539 |
5.870 |
-1.331 |
C2H5SC2H5 |
Diethyl sulfide |
9.241 |
10.549 |
-1.308 |
CH2CHCHO |
Acrolein |
5.072 |
6.379 |
-1.307 |
CH2CHCHO |
Acrolein |
5.073 |
6.379 |
-1.306 |
CH3CH2CHO |
Propanal |
5.051 |
6.350 |
-1.299 |
CH3CH2CHO |
Propanal |
5.051 |
6.350 |
-1.299 |
CH3OCHO |
methyl formate |
3.756 |
5.050 |
-1.294 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.596 |
7.880 |
-1.285 |
C2N2 |
Cyanogen |
3.732 |
5.015 |
-1.282 |
C2N2 |
Cyanogen |
3.732 |
5.015 |
-1.282 |
CH3CH2CH2CH3 |
Butane |
6.749 |
8.020 |
-1.271 |
CHONH2 |
formamide |
2.818 |
4.080 |
-1.262 |
CHONH2 |
formamide |
2.818 |
4.080 |
-1.262 |
CHONH2 |
formamide |
2.818 |
4.080 |
-1.262 |
SO2 |
Sulfur dioxide |
2.622 |
3.882 |
-1.260 |
SO2 |
Sulfur dioxide |
2.622 |
3.882 |
-1.260 |
CH2CO |
Ketene |
3.149 |
4.400 |
-1.251 |
CH2CO |
Ketene |
3.149 |
4.400 |
-1.251 |
CH3OCH3 |
Dimethyl ether |
3.913 |
5.160 |
-1.246 |
CH3OCH3 |
Dimethyl ether |
3.913 |
5.160 |
-1.246 |
HCl |
Hydrogen chloride |
1.282 |
2.515 |
-1.233 |
HCl |
Hydrogen chloride |
1.282 |
2.515 |
-1.232 |
HCl |
Hydrogen chloride |
1.282 |
2.515 |
-1.232 |
AsH3 |
Arsine |
4.241 |
5.468 |
-1.227 |
CH3CH(CH3)CH3 |
Isobutane |
6.785 |
8.009 |
-1.225 |
CH3CH(CH3)CH3 |
Isobutane |
6.785 |
8.009 |
-1.225 |
CH3CH2CH2CH3 |
Butane |
6.795 |
8.020 |
-1.224 |
CH3CH2CH2CH3 |
Butane |
6.796 |
8.020 |
-1.224 |
CH3COCH3 |
Acetone |
5.047 |
6.270 |
-1.223 |
CH3COCH3 |
Acetone |
5.047 |
6.270 |
-1.223 |
CH3NO2 |
Methane, nitro- |
3.588 |
4.800 |
-1.212 |
CH3NO2 |
Methane, nitro- |
3.588 |
4.800 |
-1.212 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.193 |
4.400 |
-1.206 |
CH2CHCH2CH3 |
1-Butene |
6.628 |
7.830 |
-1.202 |
CH2CHCH2CH3 |
1-Butene |
6.628 |
7.830 |
-1.202 |
C2H5CN |
ethyl cyanide |
5.040 |
6.240 |
-1.200 |
NF3 |
Nitrogen trifluoride |
1.611 |
2.810 |
-1.199 |
NF3 |
Nitrogen trifluoride |
1.611 |
2.810 |
-1.199 |
As4 |
Arsenic tetramer |
16.113 |
17.293 |
-1.180 |
SiH4 |
Silane |
3.599 |
4.777 |
-1.178 |
SiH4 |
Silane |
3.599 |
4.777 |
-1.178 |
SiH4 |
Silane |
3.600 |
4.777 |
-1.177 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.707 |
7.880 |
-1.173 |
CH3CH2OH |
Ethanol |
3.947 |
5.112 |
-1.166 |
CH3CH2OH |
Ethanol |
3.947 |
5.112 |
-1.166 |
CH3SH |
Methanethiol |
4.022 |
5.186 |
-1.164 |
CH3SH |
Methanethiol |
4.022 |
5.186 |
-1.164 |
CH3SH |
Methanethiol |
4.023 |
5.186 |
-1.164 |
CF4 |
Carbon tetrafluoride |
1.664 |
2.824 |
-1.160 |
N2H4 |
Hydrazine |
2.305 |
3.460 |
-1.155 |
N2H4 |
Hydrazine |
2.305 |
3.460 |
-1.155 |
Ar |
Argon atom |
0.513 |
1.664 |
-1.151 |
C3H7OH |
1-Propanol |
5.527 |
6.670 |
-1.143 |
C3H7OH |
1-Propanol |
5.532 |
6.670 |
-1.138 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.549 |
6.670 |
-1.120 |
C3H5Cl |
1-Propene, 3-chloro- |
6.285 |
7.400 |
-1.115 |
CHF3 |
Methane, trifluoro- |
1.700 |
2.801 |
-1.101 |
CHF3 |
Methane, trifluoro- |
1.700 |
2.801 |
-1.101 |
HCOOH |
Formic acid |
2.249 |
3.319 |
-1.071 |
HCOOH |
Formic acid |
2.249 |
3.319 |
-1.071 |
HCOOH |
Formic acid |
2.249 |
3.319 |
-1.071 |
C2H2 |
Acetylene |
2.420 |
3.487 |
-1.067 |
C2H2 |
Acetylene |
2.420 |
3.487 |
-1.066 |
C2H4O |
Ethylene oxide |
3.374 |
4.431 |
-1.057 |
C2H4O |
Ethylene oxide |
3.374 |
4.431 |
-1.057 |
O3 |
Ozone |
2.025 |
3.079 |
-1.054 |
O3 |
Ozone |
2.025 |
3.079 |
-1.054 |
HCOOH |
Formic acid |
2.280 |
3.319 |
-1.040 |
CH2CHCH3 |
Propene |
4.958 |
5.990 |
-1.031 |
CH2CHCH3 |
Propene |
4.959 |
5.990 |
-1.031 |
C3H6 |
Cyclopropane |
4.614 |
5.640 |
-1.026 |
C3H6 |
Cyclopropane |
4.615 |
5.640 |
-1.025 |
P4 |
Phosphorus tetramer |
12.565 |
13.589 |
-1.024 |
NO2 |
Nitrogen dioxide |
1.893 |
2.910 |
-1.018 |
NO2 |
Nitrogen dioxide |
1.893 |
2.910 |
-1.018 |
NO2 |
Nitrogen dioxide |
1.893 |
2.910 |
-1.018 |
CH2F2 |
Methane, difluoro- |
1.750 |
2.761 |
-1.010 |
CH2F2 |
Methane, difluoro- |
1.751 |
2.761 |
-1.010 |
N2O |
Nitrous oxide |
2.000 |
2.998 |
-0.998 |
N2O |
Nitrous oxide |
2.000 |
2.998 |
-0.998 |
N2O |
Nitrous oxide |
2.000 |
2.998 |
-0.998 |
BF3 |
Borane, trifluoro- |
1.447 |
2.420 |
-0.973 |
N(CH3)3 |
Trimethylamine |
6.131 |
7.076 |
-0.945 |
CH3NHCH3 |
Dimethylamine |
4.511 |
5.447 |
-0.936 |
C2H4 |
Ethylene |
3.266 |
4.188 |
-0.922 |
C2H4 |
Ethylene |
3.266 |
4.188 |
-0.922 |
C2H4 |
Ethylene |
3.266 |
4.188 |
-0.922 |
CH3OH |
Methyl alcohol |
2.322 |
3.210 |
-0.888 |
CH3OH |
Methyl alcohol |
2.322 |
3.210 |
-0.888 |
CH3OH |
Methyl alcohol |
2.322 |
3.210 |
-0.888 |
H2CO |
Formaldehyde |
1.901 |
2.770 |
-0.869 |
H2CO |
Formaldehyde |
1.901 |
2.770 |
-0.869 |
H2CO |
Formaldehyde |
1.901 |
2.770 |
-0.869 |
PH3 |
Phosphine |
3.378 |
4.237 |
-0.859 |
CH3NH2 |
methyl amine |
2.895 |
3.754 |
-0.859 |
CH3NH2 |
methyl amine |
2.895 |
3.754 |
-0.859 |
CH3NH2 |
methyl amine |
2.895 |
3.754 |
-0.859 |
PH3 |
Phosphine |
3.378 |
4.237 |
-0.858 |
PH3 |
Phosphine |
3.378 |
4.237 |
-0.858 |
CH3CN |
Acetonitrile |
3.430 |
4.280 |
-0.850 |
CH3CN |
Acetonitrile |
3.430 |
4.280 |
-0.849 |
C3H2N2 |
Malononitrile |
4.967 |
5.790 |
-0.822 |
CO2 |
Carbon dioxide |
1.699 |
2.507 |
-0.808 |
CO2 |
Carbon dioxide |
1.699 |
2.507 |
-0.808 |
CO2 |
Carbon dioxide |
1.699 |
2.507 |
-0.808 |
NH3 |
Ammonia |
1.318 |
2.103 |
-0.785 |
NH3 |
Ammonia |
1.318 |
2.103 |
-0.785 |
NH3 |
Ammonia |
1.318 |
2.103 |
-0.785 |
CH2CCH2 |
allene |
4.919 |
5.690 |
-0.771 |
CH2CCH2 |
allene |
4.919 |
5.690 |
-0.771 |
HCN |
Hydrogen cyanide |
1.825 |
2.593 |
-0.768 |
HCN |
Hydrogen cyanide |
1.825 |
2.593 |
-0.768 |
HCN |
Hydrogen cyanide |
1.825 |
2.593 |
-0.768 |
CH3CHO |
Acetaldehyde |
3.517 |
4.278 |
-0.761 |
CH3CHO |
Acetaldehyde |
3.517 |
4.278 |
-0.761 |
C2H5F |
fluoroethane |
3.432 |
4.164 |
-0.732 |
C3H8 |
Propane |
5.192 |
5.921 |
-0.730 |
C3H8 |
Propane |
5.192 |
5.921 |
-0.730 |
C3H8 |
Propane |
5.192 |
5.921 |
-0.730 |
H2O |
Water |
0.797 |
1.501 |
-0.704 |
H2O |
Water |
0.797 |
1.501 |
-0.704 |
CH3F |
Methyl fluoride |
1.838 |
2.540 |
-0.702 |
CH3F |
Methyl fluoride |
1.838 |
2.540 |
-0.702 |
CH3F |
Methyl fluoride |
1.838 |
2.540 |
-0.702 |
C2H6 |
Ethane |
3.527 |
4.226 |
-0.699 |
B2H6 |
Diborane |
4.446 |
5.115 |
-0.670 |
B2H6 |
Diborane |
4.446 |
5.115 |
-0.670 |
B2H6 |
Diborane |
4.446 |
5.115 |
-0.670 |
O2 |
Oxygen diatomic |
0.907 |
1.562 |
-0.655 |
C2H6 |
Ethane |
3.583 |
4.226 |
-0.643 |
C2H6 |
Ethane |
3.584 |
4.226 |
-0.643 |
C2H6 |
Ethane |
3.584 |
4.226 |
-0.643 |
N2 |
Nitrogen diatomic |
1.078 |
1.710 |
-0.632 |
B3N3H6 |
borazine |
7.373 |
8.000 |
-0.627 |
NO |
Nitric oxide |
1.085 |
1.698 |
-0.613 |
NO |
Nitric oxide |
1.085 |
1.698 |
-0.613 |
NO |
Nitric oxide |
1.085 |
1.698 |
-0.613 |
N |
Nitrogen atom |
0.491 |
1.100 |
-0.609 |
H |
Hydrogen atom |
0.087 |
0.667 |
-0.580 |
H |
Hydrogen atom |
0.087 |
0.667 |
-0.580 |
CO |
Carbon monoxide |
1.385 |
1.953 |
-0.568 |
C |
Carbon atom |
1.222 |
1.760 |
-0.538 |
C |
Carbon atom |
1.222 |
1.760 |
-0.538 |
C5H8 |
Spiropentane |
7.514 |
8.049 |
-0.536 |
CO |
Carbon monoxide |
1.429 |
1.953 |
-0.525 |
CO |
Carbon monoxide |
1.429 |
1.953 |
-0.525 |
O2 |
Oxygen diatomic |
1.052 |
1.562 |
-0.510 |
O2 |
Oxygen diatomic |
1.052 |
1.562 |
-0.510 |
O2 |
Oxygen diatomic |
1.052 |
1.562 |
-0.510 |
O |
Oxygen atom |
0.295 |
0.802 |
-0.507 |
O |
Oxygen atom |
0.295 |
0.802 |
-0.507 |
GeH4 |
Germane |
4.273 |
4.770 |
-0.497 |
GeH4 |
Germane |
4.273 |
4.770 |
-0.497 |
CH4 |
Methane |
1.955 |
2.448 |
-0.493 |
CH4 |
Methane |
1.955 |
2.448 |
-0.493 |
CH4 |
Methane |
1.955 |
2.448 |
-0.493 |
F2 |
Fluorine diatomic |
0.678 |
1.160 |
-0.482 |
F2 |
Fluorine diatomic |
0.678 |
1.160 |
-0.482 |
B |
Boron atom |
2.557 |
3.030 |
-0.473 |
B |
Boron atom |
2.557 |
3.030 |
-0.473 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
N2 |
Nitrogen diatomic |
1.242 |
1.710 |
-0.468 |
N |
Nitrogen atom |
0.667 |
1.100 |
-0.433 |
HF |
Hydrogen fluoride |
0.374 |
0.800 |
-0.427 |
HF |
Hydrogen fluoride |
0.374 |
0.800 |
-0.427 |
C5H12 |
Butane, 2-methyl- |
8.343 |
8.770 |
-0.426 |
F |
Fluorine atom |
0.150 |
0.557 |
-0.407 |
F |
Fluorine atom |
0.150 |
0.557 |
-0.407 |
HD |
Deuterium hydride |
0.432 |
0.791 |
-0.359 |
H2 |
Hydrogen diatomic |
0.432 |
0.787 |
-0.356 |
H2 |
Hydrogen diatomic |
0.432 |
0.787 |
-0.356 |
D2 |
Deuterium diatomic |
0.432 |
0.783 |
-0.352 |
H2+ |
Hydrogen cation |
0.323 |
0.469 |
-0.147 |
H2+ |
Hydrogen cation |
0.323 |
0.469 |
-0.147 |
He |
Helium atom |
0.094 |
0.208 |
-0.114 |
Li |
Lithium atom |
25.138 |
24.330 |
0.808 |
Li |
Lithium atom |
25.138 |
24.330 |
0.808 |
Be |
Beryllium atom |
6.570 |
5.600 |
0.970 |
Be |
Beryllium atom |
6.570 |
5.600 |
0.970 |
C10H8 |
Azulene |
16.562 |
15.520 |
1.042 |
CaO |
Calcium monoxide |
4.427 |
2.841 |
1.587 |
CaO |
Calcium monoxide |
4.427 |
2.841 |
1.587 |
Na |
Sodium atom |
27.991 |
24.110 |
3.882 |
Na |
Sodium atom |
27.991 |
24.110 |
3.882 |
MgO |
magnesium oxide |
10.222 |
1.750 |
8.471 |